3D structures mapped by conservation among orthologs

[ Domain: "Ribosomal protein S5 domain 2-like" // HSP90_1st ]

 PyMOL session

[ Domain: "ATPase domain of HSP90 chaperone/DNA topoisomerase II/histidine kinase" // HATPase_c ]

 PyMOL session

[ Domain: "HSP90 C-terminal a/b domain" // HSP90_2nd ]

 PyMOL session

[ Domain: "HSP90 C-terminal domain (C-terminal part of Pfam 00183)" // HSP90_3rd ]

 PyMOL session

[ Alpha Fold Model ] (go)

Known binders annotated in ChEMBL

 IC50 CSV    Ki CSV

Only the first 20 rows are shown.

molecule_chembl_id	structure	assay_type	relation	value	unit	mol_wt	smiles	organism	assay_chembl_id	bao_label
CHEMBL2011854		IC50	=	4.0	nM	334.42	Cc1cn(-c2ccc3c(C)nc(N)nc3c2)c2c1C(=O)CC(C)(C)C2	Homo sapiens	CHEMBL2016162	cell-based format
CHEMBL1940939		IC50	<	5.0	nM	530.5	CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)C1CCNCC1.O=C(O)C(F)(F)F	Homo sapiens	CHEMBL1943442	single protein format
CHEMBL1940935		IC50	<	5.0	nM	584.7	CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1	Homo sapiens	CHEMBL1943442	single protein format
CHEMBL1940937		IC50	<	5.0	nM	458.52	CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)[C@H]1CC[C@H](C(N)=O)CC1	Homo sapiens	CHEMBL1943442	single protein format
CHEMBL1940938		IC50	<	5.0	nM	458.52	CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)[C@H]1CC[C@@H](C(N)=O)CC1	Homo sapiens	CHEMBL1943442	single protein format
CHEMBL2103879		IC50	=	5.0	nM	364.41	CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3C)c2)c(O)cc1O	Homo sapiens	CHEMBL2424067	single protein format
CHEMBL1940941		IC50	<	5.0	nM	459.5	CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)[C@@H]1CC[C@H](C(=O)OC)C1	Homo sapiens	CHEMBL1943442	single protein format
CHEMBL1941078		IC50	<	5.0	nM	413.43	CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1ccc(C)o1	Homo sapiens	CHEMBL1943442	single protein format
CHEMBL1940945		IC50	<	5.0	nM	431.49	CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)[C@H]1CC[C@H](O)CC1	Homo sapiens	CHEMBL1943442	single protein format
CHEMBL1940946		IC50	<	5.0	nM	431.49	CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)[C@H]1CC[C@@H](O)CC1	Homo sapiens	CHEMBL1943442	single protein format
CHEMBL1940948		IC50	<	5.0	nM	445.52	CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)[C@H]1CC[C@H](CO)CC1	Homo sapiens	CHEMBL1943442	single protein format
CHEMBL1941046		IC50	<	5.0	nM	537.06	CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)[C@H]1CC[C@H](N2CCOCC2)CC1.Cl	Homo sapiens	CHEMBL1943442	single protein format
CHEMBL1941077		IC50	<	5.0	nM	399.4	CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1ccco1	Homo sapiens	CHEMBL1943442	single protein format
CHEMBL252164		IC50	=	7.0	nM	465.55	CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1	Homo sapiens	CHEMBL1103009	single protein format
CHEMBL1941047		IC50	=	7.4	nM	537.06	CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)[C@H]1CC[C@@H](N2CCOCC2)CC1.Cl	Homo sapiens	CHEMBL1943442	single protein format
CHEMBL1938422		IC50	=	8.6	nM	572.58	CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)[C@H]1CC[C@H](CNC)CC1.O=C(O)C(F)(F)F	Homo sapiens	CHEMBL1943442	single protein format
CHEMBL1941049		IC50	=	8.8	nM	551.08	CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)[C@H]1CC[C@H](CN2CCOCC2)CC1.Cl	Homo sapiens	CHEMBL1943442	single protein format
CHEMBL1941068		IC50	=	10.0	nM	444.51	CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1sc(C)nc1C	Homo sapiens	CHEMBL1943442	single protein format
CHEMBL1940949		IC50	=	12.0	nM	500.6	CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)[C@@H]1CC[C@H](CN2CCOCC2)C1	Homo sapiens	CHEMBL1943442	single protein format
CHEMBL339231		IC50	=	12.0	nM	545.63	CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(N)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O	Homo sapiens	CHEMBL1103007	cell-based format