3D structures mapped by conservation among orthologs

[ 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
CHEMBL4072828		IC50	=	0.65	nM	494.48	O=C(NCc1ccccc1C(F)(F)F)c1cccc(NCc2nnc3n2CCOc2cnccc2-3)c1	Homo sapiens	CHEMBL4040380	assay format
CHEMBL4082775		IC50	=	1.8	nM	384.44	O=C(NCc1ccccc1)c1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1	Homo sapiens	CHEMBL4040380	assay format
CHEMBL4083276		IC50	=	3.3	nM	412.5	CCn1c(CNc2cccc(C(=O)NCc3ccccc3)c2)nnc1-c1ccncc1	Homo sapiens	CHEMBL4040380	assay format
CHEMBL4065690		IC50	=	4.3	nM	397.48	Cc1c(-c2ccncc2)n[nH]c1CNc1cccc(C(=O)NCc2ccccc2)c1	Homo sapiens	CHEMBL4040380	assay format
CHEMBL1738877		IC50	=	5.4	nM	466.47	Cn1c(CNc2cccc(C(=O)NCc3ccccc3C(F)(F)F)c2)nnc1-c1ccncc1	Homo sapiens	CHEMBL4040380	assay format
CHEMBL4095595		IC50	=	21.0	nM	308.35	CNC(=O)c1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1	Homo sapiens	CHEMBL4040380	assay format
CHEMBL60254		IC50	=	47.0	nM	550.52	O=C(N[C@@H]1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1	Homo sapiens	CHEMBL1106957	single protein format
CHEMBL388978		IC50	=	850.0	nM	466.54	CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4	Homo sapiens	CHEMBL4328434	single protein format
CHEMBL3728662		Ki	=	10.0	nM	442.31	O=C(CNc1cccc(C(=O)Nc2ccccc2)c1)N/N=C/c1c(Cl)cncc1Cl	Homo sapiens	CHEMBL3734284	single protein format
CHEMBL3728346		Ki	=	10.0	nM	373.42	O=C(CNc1cccc(C(=O)Nc2ccccc2)c1)N/N=C/c1ccncc1	Homo sapiens	CHEMBL3734284	single protein format
CHEMBL3732018		Ki	=	10.0	nM	353.21	COc1cccc(NCC(=O)N/N=C/c2c(Cl)cncc2Cl)c1	Homo sapiens	CHEMBL3734284	single protein format
CHEMBL3729453		Ki	=	10.0	nM	297.32	NC(=O)c1cccc(NCC(=O)N/N=C/c2ccncc2)c1	Homo sapiens	CHEMBL3734284	single protein format
CHEMBL3728772		Ki	=	10.0	nM	284.32	COc1cccc(NCC(=O)N/N=C/c2ccncc2)c1	Homo sapiens	CHEMBL3734284	single protein format
CHEMBL3727997		Ki	=	100.0	nM	429.31	O=C(CNc1cccc(OCc2ccccc2)c1)N/N=C/c1c(Cl)cncc1Cl	Homo sapiens	CHEMBL3734284	single protein format
CHEMBL3729970		Ki	=	100.0	nM	369.28	CSc1cccc(NCC(=O)N/N=C/c2c(Cl)cncc2Cl)c1	Homo sapiens	CHEMBL3734284	single protein format
CHEMBL3729247		Ki	=	100.0	nM	380.24	CNC(=O)c1cccc(NCC(=O)N/N=C/c2c(Cl)cncc2Cl)c1	Homo sapiens	CHEMBL3734284	single protein format
CHEMBL3731472		Ki	=	100.0	nM	415.28	O=C(CNc1cccc(Oc2ccccc2)c1)N/N=C/c1c(Cl)cncc1Cl	Homo sapiens	CHEMBL3734284	single protein format
CHEMBL3733136		Ki	=	100.0	nM	300.39	CSc1cccc(NCC(=O)N/N=C/c2ccncc2)c1	Homo sapiens	CHEMBL3734284	single protein format
CHEMBL3730555		Ki	=	100.0	nM	360.42	O=C(CNc1cccc(OCc2ccccc2)c1)N/N=C/c1ccncc1	Homo sapiens	CHEMBL3734284	single protein format
CHEMBL3727728		Ki	=	100.0	nM	346.39	O=C(CNc1cccc(Oc2ccccc2)c1)N/N=C/c1ccncc1	Homo sapiens	CHEMBL3734284	single protein format