3D structures mapped by conservation among orthologs

[ Domain: "NAP-like" // Mst1_SARAH ]

 PyMOL session

[ Domain: "Protein kinase" // Pkinase_Tyr ]

 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	=	1.58	nM	466.54	CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4	Homo sapiens	CHEMBL4328513	single protein format
CHEMBL4116008		IC50	=	4.0	nM	445.55	CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1	Homo sapiens	CHEMBL5347017	single protein format
CHEMBL4522154		IC50	<	10.0	nM	451.55	[2H]C1([2H])CNC(=O)c2ccc(-c3nc(-c4ccc(S(=O)(=O)N(C)C5CC5)cc4)cnc3N)cc21	Homo sapiens	CHEMBL4477069	single protein format
CHEMBL4540657		IC50	<	10.0	nM	450.54	N#CC1(c2ccc(-c3cnc(N)c(-c4ccc5c(c4)C4(CC4)CNC5=O)c3)cc2)CCOCC1	Homo sapiens	CHEMBL4477069	single protein format
CHEMBL4518402		IC50	<	10.0	nM	460.56	CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)C3(CC3)NC4=O)c2)cc1	Homo sapiens	CHEMBL4477069	single protein format
CHEMBL4517846		IC50	<	10.0	nM	462.58	CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCCNC4=O)c2)cc1	Homo sapiens	CHEMBL4477069	single protein format
CHEMBL4525966		IC50	<	10.0	nM	446.53	Nc1ncc(-c2ccc(S(=O)(=O)NC3CC3)cc2)cc1-c1ccc2c(c1)C1(CC1)NC2=O	Homo sapiens	CHEMBL4477069	single protein format
CHEMBL4544123		IC50	<	10.0	nM	409.49	N#CC1(c2ccc(-c3cnc(N)c(-c4ccc5c(c4)CCNC5=O)n3)cc2)CCCC1	Homo sapiens	CHEMBL4477069	single protein format
CHEMBL4579398		IC50	<	10.0	nM	452.54	CCN(C)S(=O)(=O)c1cnc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1C	Homo sapiens	CHEMBL4477069	single protein format
CHEMBL4562957		IC50	<	10.0	nM	437.52	[2H]C1([2H])CNC(=O)c2ccc(-c3nc(-c4ccc(S(=O)(=O)NC5CC5)cc4)cnc3N)cc21	Homo sapiens	CHEMBL4477069	single protein format
CHEMBL4581541		IC50	<	10.0	nM	449.54	Cc1cc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)ncc1S(=O)(=O)NC1CC1	Homo sapiens	CHEMBL4477069	single protein format
CHEMBL4521893		IC50	<	10.0	nM	454.57	[2H]C1([2H])CNC(=O)c2ccc(-c3nc(-c4ccc(S(=O)(=O)N(C5CC5)C([2H])([2H])[2H])cc4)cnc3N)cc21	Homo sapiens	CHEMBL4477069	single protein format
CHEMBL4562889		IC50	<	10.0	nM	436.5	Nc1ncc(-c2ccc(S(=O)(=O)NC3CC3)cc2)nc1-c1cc2c(cn1)C(=O)NCC2	Homo sapiens	CHEMBL4477069	single protein format
CHEMBL4531840		IC50	<	10.0	nM	486.0	CCCN(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1Cl	Homo sapiens	CHEMBL4477069	single protein format
CHEMBL4519216		IC50	<	10.0	nM	526.42	CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(O)ncc(Br)c4c3)n2)cc1	Homo sapiens	CHEMBL4477069	single protein format
CHEMBL4582519		IC50	<	10.0	nM	463.56	C[C@H]1CNc2cc(-c3cc(-c4ccc(S(=O)(=O)NC5CC5)cc4)cnc3N)ccc2C(=O)N1	Homo sapiens	CHEMBL4477069	single protein format
CHEMBL4536571		IC50	<	10.0	nM	462.58	Cc1cc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)ccc1S(=O)(=O)N(C)C1CC1	Homo sapiens	CHEMBL4477069	single protein format
CHEMBL4567798		IC50	<	10.0	nM	448.55	C=CCN(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)cc1	Homo sapiens	CHEMBL4477069	single protein format
CHEMBL4534487		IC50	<	10.0	nM	452.51	Nc1ncc(-c2ccc(S(=O)(=O)NC3CC3)c(F)c2)cc1-c1ccc2c(c1)CCNC2=O	Homo sapiens	CHEMBL4477069	single protein format
CHEMBL4557650		IC50	<	10.0	nM	468.97	Nc1ncc(-c2ccc(S(=O)(=O)NC3CC3)c(Cl)c2)cc1-c1ccc2c(c1)CCNC2=O	Homo sapiens	CHEMBL4477069	single protein format