The Ligandable Human Proteome

Heat shock protein HSP 90-alpha

Index	Ligand Name	Structure	PDB code	ligand desolvation
1	e0g	Correlation between chemotype-dependent binding conformations of HSP90 alpha/beta and isoform selectivity	4nh7	96.16
2	40y	Discovery of novel oxazepine and diazepine carboxamides as two new classes of heat shock protein 90 inhibitors	4xiq	92.58
3	ykb	Tricyclic series of Hsp90 inhibitors	2ykb	92.57
4	p4a	Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation	6eln	92.52
5	40w	Discovery of novel oxazepine and diazepine carboxamides as two new classes of heat shock protein 90 inhibitors	4xip	92.44
6	4bh	HUMAN HSP90 WITH 4-CHLORO-6-(4-PIPERAZIN-1-YL-1H-PYRAZOL-3-YL)- BENZENE-1,2-DIOL	2ccs	92.33
7	70m	HSP90 WITH indole derivative	5lo5	92.28
8	2dl	Structure of HSP90 with small molecule inhibitor bound	2xdl	92.17
9	6g7	Crystal Structure of Hsp90-alpha N-domain in complex with 5-(2,4-Dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one	5j64	91.66
10	2qa	Identification of novel HSP90/isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington's disease	4o0b	91.63
11	g5e	Hsp90 in complex with 5-(2,4-Dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazole-3-thione	6hhr	91.58
12	6gw	Crystal Structure of Hsp90-alpha N-domain in complex with 2,4-Dihydroxy-N-methyl-5-(5-oxo-4-o-tolyl-4,5-dihydro-1H-[1,2,4]triazol-3-yl)-N-thiophen-2-ylmethyl-benzamide	5j86	91.25
13	baw	Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation	6elo	91.23
14	2r6	Identification of novel HSP90 / isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington s disease	4o09	91.15
15	2lc	Correlation between chemotype-dependent binding conformations of HSP90 alpha/beta and isoform selectivity	4nh8	90.69
16	yjw	Tricyclic series of Hsp90 inhibitors	2yjw	90.36
17	yke	Tricyclic series of Hsp90 inhibitors	2yke	90.34
18	06h	Macrocyclic lactams as potent Hsp90 inhibitors with excellent tumor exposure and extended biomarker activity.	3r91	90.26
19	99b	Complex of HSP90 ATPase domain with tropane derived inhibitors	4awo	90.05
20	c4t	Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation	6ey8	89.86
21	zz5	Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone	2wi5	89.85
22	c0y	Structure of HSP90 with small molecule inhibitor bound	2xht	89.8
23	fgh	Identification of novel HSP90/isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington's disease	4o07	89.69
24	2e1	HUMAN HSP90 WITH 5-(5-CHLORO-2,4-DIHYDROXY-PHENYL)-4-PIPERAZIN-1-YL- 2H-PYRAZOLE-3-CARBOXYLIC ACID ETHYLAMIDE	2cct	89.58
25	7fx	Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase	5m4h	89.38
26	40x	Discovery of novel oxazepine and diazepine carboxamides as two new classes of heat shock protein 90 inhibitors	4xir	89.37
27	t62	Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor	4cwo	89.36
28	efu	Hsp90 Alpha N-terminal Domain in Complex with an Inhibitor 6-Hydroxy-3-(3-methyl-benzyl)-1H-indazole-5-carboxylic acid benzyl-methyl-amide	4efu	89.28
29	2q9	Identification of novel HSP90/isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington's disease	4o05	89.25
30	73s	CRYSTAL STRUCTURE OF HSP90 IN COMPLEX WITH A003492875	5lrl	89.17
31	2dd	3-(5-chloro-2,4-dihydroxyphenyl)-pyrazole-4-carboxamides as Inhibitors of the Hsp90 Molecular Chaperone	2byi	89.13
32	c4k	Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation	6eya	89.11
33	6gc	Crystal Structure of Hsp90-alpha N-domain in complex with N-Butyl-5-[4-(2-fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-2,4-dihydroxy-N-methyl-benzamide	5j6l	89.07
34	jzc	HSP90 N-TERMINAL DOMAIN with pochoxime B	3inx	89.04
35	jzb	HSP90 N-TERMINAL DOMAIN with pochoxime A	3inw	89.04
36	yuk	Crystal structure of Hsp90-alpha N-terminal domain in complex with 2-(4-Hydroxy-cyclohexylamino)-4-[5-(4-phenyl-imidazol-1-yl)-isoquinolin-1-yl]-benzamide	3wq9	89.03
37	ct5	Novel, potent small molecule inhibitors of the molecular chaperone Hsp90 discovered through structure-based design	2bt0	88.83
38	pu2	Human Hsp90-alpha with 8-(2,5-dimethoxy-benzyl)-2-fluoro-9H-purin-6-ylamine	1uyg	88.37
39	4et	Heat Shock Protein 90 Bound to CS318	4ykx	88.37
40	94m	HSP90A N-terminal domain in complex with BIIB021	3qdd	88.07
41	990	Crystal Structure of Hsp90-alpha N-domain Bound to the Inhibitor NVP-HSP990	4u93	88.07
42	6gc	HSP90 in complex with N-Butyl-5-[4-(2-fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-2,4-dihydroxy-N-methyl-benzamide	5j9x	88
43	rdc	Human Hsp90-alpha ATPase domain bound to Radicicol	4egk	87.93
44	moj	Structure of HSP90 bound with a noval fragment.	3ft8	87.91
45	d57	Structure of Hsp90 NTD with a GRP94-selective resorcinylic inhibitor.	6ceo	87.76
46	2d7	3-(5-chloro-2,4-dihydroxyphenyl)-pyrazole-4-carboxamides as Inhibitors of the Hsp90 Molecular Chaperone	2byh	87.75
47	6fj	Crystal Structure of Hsp90-alpha N-domain L107 mutant in complex with 5-[4-(2-Fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-N-furan-2-ylmethyl-2,4-dihydroxy-N-methyl-benzamide	5j6m	87.54
48	2q8	Identification of novel HSP90/isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington's disease	4o04	87.49
49	72y	CRYSTAL STRUCTURE OF HSP90 IN COMPLEX WITH A003498614A.	5lr1	87.46
50	9rz	Crystal Structure of Hsp90-alpha N-Domain in complex with Indazole derivative	5odx	87.39
51	c3z	Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation	6eyb	87.37
52	7f9	Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase	5m4e	87.31
53	6fj	HSP90 in complex with 5-[4-(2-Fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-N-furan-2-ylmethyl-2,4-dihydroxy-N-methyl-benzamide	5j20	87.3
54	pft	HSP90 N-terminal domain in complex with 4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)benzene-1,3-diol	3k99	87.23
55	73z	CRYSTAL STRUCTURE OF HSP90 IN COMPLEX WITH SAR166475	5ls1	87.23
56	bsm	Crystal Structure of HSP90 with VER-49009	3owb	87.16
57	snx	Crystal Structure of Benzamide Tetrahydro-4H-carbazol-4-one bound to Hsp90	3d0b	87.15
58	05s	Design and SAR of macrocyclic Hsp90 inhibitors with increased metabolic stability and potent cell-proliferation activity	3qtf	87.14
59	74e	CRYSTAL STRUCTURE OF HSP90 IN COMPLEX WITH SAR148019.	5t21	87.13
60	2gg	Inhibition of the HSP90 molecular chaperone in vitro and in vivo by novel, synthetic, potent resorcinylic pyrazole, isoxazole amide analogs	2uwd	87.12
61	4eu	Heat Shock Protein 90 Bound to CS319	4yky	87.06
62	6ff	Crystal Structure of Hsp90-alpha N-domain L107A mutant in complex with 5-[4-(2-Fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propyl-benzenesulfonamide	5j6n	87.06
63	z64	Crystal structure of Hsp90 with fragment Z064	3hz5	86.89
64	a91	HSP90 complexed with A917985	2qg2	86.82
65	6ff	HSP90 in complex with 5-[4-(2-Fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propyl-benzenesulfonamide	5j27	86.68
66	72k	CRYSTAL STRUCTURE OF HSP90 IN COMPLEX WITH SAR200323.	5lq9	86.66
67	bsm	Novel, potent small molecule inhibitors of the molecular chaperone Hsp90 discovered through structure-based design	2bsm	86.65
68	yjw	Tricyclic series of Hsp90 inhibitors	2yk2	86.64
69	pu1	Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation	6el5	86.61
70	9qy	Structure of human Hsp90-alpha bound to resorcinylic inhibitor BnIm	5vyy	86.47
71	6lv	Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor	4cwn	86.42
72	py9	Dihydroxylphenyl amides as inhibitors of the Hsp90 molecular chaperone	3ekr	86.31
73	pu9	Human Hsp90-alpha with 8-(2-chloro-3,4,5-trimethoxy-benzyl)-9-pent-4-ylnyl-9H-purin-6-ylamine	1uye	86.18
74	bd0	HSP90 N-terminal domain in complex with 1-{4-[(2R)-1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]benzyl}-3,3-difluoropyrrolidinium	3hek	86.04
75	p54	Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor PU-H54	3o0i	85.86
76	40z	Discovery of novel oxazepine and diazepine carboxamides as two new classes of heat shock protein 90 inhibitors	4xit	85.61
77	4ev	Heat Shock Protein 90 Bound to CS320	4ykz	85.58
78	haj	Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor	4cwr	85.55
79	pu8	Human Hsp90-alpha with 9-Butyl-8-(2-chloro-3,4,5-trimethoxy-benzyl)-9H-purin-6-ylamine	1uyd	85.54
80	8cf	Crystal structure of Human Hsp90 with FS2	5xqd	85.48
81	puz	Human Hsp90-alpha with 8-(2,5-dimethoxy-benzyl)-2-fluoro-9-pent-9H-purin-6-ylamine	1uyi	85.44
82	pu1	Human Hsp90-alpha with 8-(2-chloro-3,4,5-trimethoxy-benzyl)-2-fluoro-9-pent-4-ylnyl-9H-purin-6-ylamine	1uyf	85.36
83	sd1	Crystal Structure of Benzamide SNX-1321 bound to Hsp90	3mnr	85.19
84	fj6	Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ6	4lwi	85.15
85	tv2	Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor	4cwp	85.12
86	c4n	Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation	6ey9	84.75
87	rl1	Crystal structure of Human Hsp90 with RL1	4l8z	84.73
88	4cd	HSP90 N-terminal domain in complex with 4-chloro-6-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol	3k97	84.62
89	jr9	Crystal structure of Human Hsp90 with JR9	4r3m	84.56
90	s46	Crystal structure of Human Hsp90 with S46	4l94	84.48
91	zz6	Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone	2wi6	84.43
92	70l	HSP90 WITH indazole derivative	5lo1	84.32
93	rl3	Crystal structure of Human Hsp90 with RL3	4l90	84.3
94	99a	Complex of HSP90 ATPase domain with tropane derived inhibitors	4awp	84.28
95	a94	HSP90 complexed with A943037	2qg0	83.9
96	kfy	Hsp90-alpha bound to PU-11-trans	6n8x	83.79
97	ba8	Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation	6elp	83.65
98	819	Human heat-shock protein 90 (HSP90) in complex with {4-[3-(2,4-dihydroxy-5-isopropyl-phenyl)-5-thioxo- 1,5-dihydro-[1,2,4]triazol-4-yl]-benzyl}-carbamic acid ethyl ester {ZK 2819}	3hhu	83.63
99	xkl	structure of HSP90 with an inhibitor bound	4bqj	83.6
100	wha	Hsp90 alpha N-terminal domain in complex with a tricyclic inhibitor	3wha	83.49
101	g3r	Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor	4cws	83.47
102	70n	HSP90 WITH indazole derivative	5lo0	83.26
103	4bc	Crystal Structures of human HSP90alpha complexed with dihydroxyphenylpyrazoles	1yc1	83.26
104	06t	Discovery of a stable macrocyclic o-aminobenzamide Hsp90 inhibitor capable of significantly decreasing tumor volume in a mouse xenograft model.	3rkz	83.25
105	7ft	Hsp90 alpha N-terminal domain in complex with an inhibitor	5h22	83.24
106	cxz	Discovery of Benzisoxazoles as Potent Inhibitors of Chaperone Hsp90	3bmy	83.16
107	jx1	Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor JX1	5xre	83.07
108	592	Complex of HSP90 ATPase domain with tropane derived inhibitors	4awq	83.06
109	h05	Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor	4cwf	82.96
110	c8w	Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation	6f1n	82.93
111	2gj	4,5 Diaryl Isoxazole Hsp90 Chaperone Inhibitors: Potential Therapeutic Agents for the Treatment of Cancer	2vci	82.9
112	fu7	Optimization of potent, selective, and orally bioavailable pyrrolodinopyrimidine-containing inhibitors of heat shock protein 90. identification of development candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide	3r4p	82.89
113	pu7	Human Hsp90-alpha with 9-Butyl-8-(2,5-dimethoxy-benzyl)-9H-purin-6-ylamine	1uyc	82.89
114	vhd	Structure of HSP90 with an inhibitor bound	2xab	82.85
115	fjs	Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ6	5cf0	82.82
116	kfy	Hsp90-alpha S52A bound to PU-11-trans	6olx	82.77
117	pu0	Human Hsp90-alpha with 9-Butyl-8-(2,5-dimethoxy-benzyl)-2-fluoro-9H-purin-6-ylamine	1uyh	82.71
118	9zc	Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FS7	5xrd	82.71
119	3jc	Crystal Structure of Hsp90-alpha N-domain Bound to the Inhibitor NVP-HSP990	4w7t	82.56
120	fu3	Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide	3r4o	82.52
121	t5m	Structure of HSP90 with small molecule inhibitor bound	2xhx	82.51
122	70z	HSP90 WITH indazole derivative	5lnz	82.25
123	pux	Human Hsp90-alpha with 8-Benzo[1,3]dioxol-,5-ylmethyl-9-butyl-2-fluoro-9H-purin-6-ylamine	1uyk	82.12
124	pu5	Human Hsp90-alpha with 9-Butyl-8-(3-trimethoxy-benzyl)-9H-purin-6ylamine	1uy8	82.05
125	ik9	Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor	4cwt	81.97
126	4bc	Crystal Structure of human HSP90alpha complexed with dihydroxyphenylpyrazoles	1yc3	81.85
127	h0t	Hsp90 inhibitor desolvation as a rationale to steer on-rates and impact residence time	5od7	81.81
128	70o	HSP90 WITH indazole derivative	5lo6	81.8
129	9r8	Human Heat Shock Protein 90 bound to 6-Hydroxy-3-(3-methyl-benzyl)-1H-indazole-5-carboxylic acid methyl-(4-morpholin-4-yl-phenyl)-amide	5oci	81.7
130	tql	Dynamic Undocking and the Quasi-Bound State as tools for Drug Design	5fnf	81.61
131	vj6	Synthesis of Benzoquinone-Ansamycin-Inspired Macrocyclic Lactams from Shikimic Acid	4jql	81.57
132	c0p	Structure of HSP90 with small molecule inhibitor bound	2xhr	81.43
133	70k	HSP90 WITH indazole derivative	5lny	81.3
134	fj4	Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ4	4lwg	81.22
135	xjg	Structure of HSP90 with small molecule inhibitor bound	2xjg	81.2
136	1rc	HSP90 N-terminal domain in complex with (1R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide	3k98	81.16
137	dz8	Structure of human Hsp90-alpha bound to the potent water soluble inhibitor PU-DZ8	2h55	80.87
138	9ek	Crystal Structure of Hsp90-alpha N-Domain in complex with Indazole derivative	5nyh	80.72
139	fj2	Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ2	4lwe	80.69
140	pu6	Human Hsp90-alpha with 8-Benzo[1,3]dioxol-,5-ylmethyl-9-butyl-9H-purin-6-ylamine	1uy9	80.63
141	vhc	Hsp90 alpha N-terminal domain in complex with a macrocyclic inhibitor	3vhc	80.62
142	8cu	Crystal structure of Human Hsp90 with FS6	5xr9	80.53
143	2eq	4,5 Diaryl Isoxazole Hsp90 Chaperone Inhibitors: Potential Therapeutic Agents for the Treatment of Cancer	2vcj	80.49
144	h71	Structure of human Hsp90-alpha bound to the potent water soluble inhibitor PU-H71	2fwz	80.45
145	8cr	Crystal structure of Human Hsp90 with FS4	5xr5	80.29
146	gdm	GELDANAMYCIN BOUND TO THE HSP90 GELDANAMYCIN-BINDING DOMAIN	1yet	80.23
147	vhe	Hsp90 alpha N-terminal domain in complex with a macrocyclic inhibitor, CH5164840	3vhd	80.19
148	pu3	Human Hsp90-alpha with 9-Butyl-8-(3,4,5-trimethoxy-benzyl)-9H-purin-6-ylamine	1uy6	80.12
149	pu4	Human Hsp90-alpha with 9-Butyl-8-(4-methoxy-benzyl)-9H-purin-6-ylamine	1uy7	80.11
150	8du	Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ5	5xrb	80.06
151	b5q	Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation	6ei5	79.82
152	nec	Hsp90-alpha N-domain bound to NECA	6b99	79.68
153	s36	Crystal structure of Human Hsp90 with S36	4l93	79.61
154	zz4	Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone	2wi4	79.46
155	fj5	Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ5	4lwh	79.07
156	fu5	Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide	3r4n	79.02
157	vha	Hsp90 alpha N-terminal domain in complex with a macrocyclic inhibitor	3vha	78.17
158	2d9	HUMAN HSP90 WITH 4-CHLORO-6-(4-(4-(4-METHANESULPHONYL-BENZYL)- PIERAZIN-1-YL)-1H-PYRAZOL-3-YL)-BENZENE-1,3-DIOL	2ccu	77.8
159	9un	Structure of HSP90 with NMS-E973 inhibitor bound	4b7p	77.58
160	8co	Crystal structure of Human Hsp90 with FS3	5xqe	77.57
161	h64	Structure of human Hsp90-alpha bound to the potent water soluble inhibitor PU-H64	2fwy	76.99
162	2kl	Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone	2wi7	75.26
163	4eq	Heat Shock Protein 90 Bound to CS307	4ykt	67.4
164	xjx	Structure of HSP90 with small molecule inhibitor bound	2xjx	65.23