3D structures mapped by conservation among orthologs

[ Domain: "alpha-ketoacid dehydrogenase kinase-N" // BCDHK_Adom3 ]

 PyMOL session

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

 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
CHEMBL388978		IC50	=	0.506	nM	466.54	CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4	Homo sapiens	CHEMBL4328551	single protein format
CHEMBL1765740		IC50	=	2.5	nM	462.6	CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)NC3CCCCC3)CC[C@H]2C)n1	Homo sapiens	CHEMBL5212814	single protein format
CHEMBL3673097		IC50	=	3.5	nM	517.55	CC(C)(O)CCCOc1cc(-c2cnn(C(C)(C)C(N)=O)c2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2	Homo sapiens	CHEMBL3705670	cell-based format
CHEMBL228804		IC50	=	4.0	nM	458.52	CN(C)CCNC(=O)c1cccc(-c2c[nH]c(/C=C3\C(=O)Nc4ccc(NC(N)=O)cc43)c2)c1	Homo sapiens	CHEMBL5121351	single protein format
CHEMBL3673096		IC50	=	4.7	nM	503.52	CC(C)(O)CCOc1cc(-c2cnn(C(C)(C)C(N)=O)c2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2	Homo sapiens	CHEMBL3705670	cell-based format
CHEMBL228757		IC50	=	6.0	nM	422.49	C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1cc(CNC(=O)C2CCNCC2)c[nH]1	Homo sapiens	CHEMBL5121351	single protein format
CHEMBL5177707		IC50	=	8.0	nM	345.36	NC(=O)Nc1ccc2c(c1)/C(=C/c1cc(-c3ccccn3)c[nH]1)C(=O)N2	Homo sapiens	CHEMBL5121351	single protein format
CHEMBL2347053		IC50	=	8.3	nM	332.32	O=C1Nc2ccccc2/C1=C/c1c[nH]nc1-c1ccccc1[N+](=O)[O-]	Homo sapiens	CHEMBL2350679	single protein format
CHEMBL4591977		IC50	=	9.0	nM	475.36	CN(C)C(=O)c1ccc(N(Cc2cc(Br)cs2)C(=O)c2ccc(O)cc2O)cc1	Homo sapiens	CHEMBL4403263	single protein format
CHEMBL3732037		IC50	=	10.0	nM	594.64	Cc1cc(S(=O)(=O)N2CCC(F)(F)CC2)cnc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1	Homo sapiens	CHEMBL3734252	single protein format
CHEMBL3728923		IC50	=	10.0	nM	581.65	Cc1cc(S(=O)(=O)NCc2ccncc2)cnc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1	Homo sapiens	CHEMBL3734252	single protein format
CHEMBL3730764		IC50	=	10.0	nM	532.0	COc1ccc(CN(C)C(=O)c2ccc(N(Cc3cccnc3)C(=O)c3cc(Cl)c(O)cc3O)cc2)cc1	Homo sapiens	CHEMBL3734252	single protein format
CHEMBL3729418		IC50	=	10.0	nM	425.87	CN(C)C(=O)c1ccc(N(Cc2cccnc2)C(=O)c2cc(Cl)c(O)cc2O)cc1	Homo sapiens	CHEMBL3734252	single protein format
CHEMBL3731319		IC50	=	10.0	nM	497.55	COc1ccc(CN(C)C(=O)c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)cc1	Homo sapiens	CHEMBL3734252	single protein format
CHEMBL3730155		IC50	=	10.0	nM	519.56	CN(Cc1ccc2nccnc2c1)C(=O)c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1	Homo sapiens	CHEMBL3734252	single protein format
CHEMBL3731577		IC50	=	10.0	nM	560.63	Cc1cc(S(=O)(=O)N2CCOCC2)cnc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1	Homo sapiens	CHEMBL3734252	single protein format
CHEMBL3732928		IC50	=	10.0	nM	517.59	CN(Cc1ccc2ccccc2c1)C(=O)c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1	Homo sapiens	CHEMBL3734252	single protein format
CHEMBL3729383		IC50	=	10.0	nM	581.65	Cc1cc(S(=O)(=O)NCc2ccccn2)cnc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1	Homo sapiens	CHEMBL3734252	single protein format
CHEMBL3733362		IC50	=	10.0	nM	585.71	Cc1cc(S(=O)(=O)NCc2cccs2)cnc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1	Homo sapiens	CHEMBL3734252	single protein format
CHEMBL3727492		IC50	=	10.0	nM	572.69	Cc1cc(S(=O)(=O)N2CCN(C)CC2)cnc1-c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1	Homo sapiens	CHEMBL3734252	single protein format