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
CHEMBL1210154		IC50	=	1.0	nM	336.42	C/C(=N\OC(=O)Nc1ccccc1)c1cccc(-c2cccs2)c1	Homo sapiens	CHEMBL1212500	cell-based format
CHEMBL39		IC50	=	79.0	nM	176.22	NCCc1c[nH]c2ccc(O)cc12	Homo sapiens	CHEMBL871865	single protein format
CHEMBL4128926		IC50	=	106.0	nM	583.78	CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12	Homo sapiens	CHEMBL4121503	single protein format
CHEMBL3654198		Ki	=	0.68	nM	366.32	NC(N)=NC(=O)N1CCc2c(F)ccc(-c3c(F)cc(F)cc3F)c2C1	Homo sapiens	CHEMBL3706332	cell-based format
CHEMBL3654206		Ki	=	0.75	nM	374.37	NC(N)=NC(=O)N1Cc2c(-c3c(F)cccc3F)ccc(F)c2C2(CC2)C1	Homo sapiens	CHEMBL3706332	cell-based format
CHEMBL3654212		Ki	=	0.85	nM	374.37	NC(N)=NC(=O)N1Cc2c(-c3ccc(F)cc3F)ccc(F)c2C2(CC2)C1	Homo sapiens	CHEMBL3706332	cell-based format
CHEMBL3654208		Ki	=	0.88	nM	392.36	NC(N)=NC(=O)N1Cc2c(-c3c(F)cc(F)cc3F)ccc(F)c2C2(CC2)C1	Homo sapiens	CHEMBL3706332	cell-based format
CHEMBL3654214		Ki	=	0.95	nM	356.38	NC(N)=NC(=O)N1Cc2c(-c3ccccc3F)ccc(F)c2C2(CC2)C1	Homo sapiens	CHEMBL3706332	cell-based format
CHEMBL93240		Ki	=	1.0	nM	356.56	CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2	Homo sapiens	CHEMBL620713	single protein format
CHEMBL3654197		Ki	=	1.1	nM	382.77	NC(N)=NC(=O)N1CCc2c(Cl)ccc(-c3c(F)cc(F)cc3F)c2C1	Homo sapiens	CHEMBL3706332	cell-based format
CHEMBL3654199		Ki	=	1.1	nM	348.33	NC(N)=NC(=O)N1CCc2c(F)ccc(-c3c(F)cccc3F)c2C1	Homo sapiens	CHEMBL3706332	cell-based format
CHEMBL3644535		Ki	=	1.2	nM	360.75	NC(N)=NC(=O)c1ccc2c(Cl)cnc(-c3c(F)cccc3F)c2c1	Homo sapiens	CHEMBL3705795	cell-based format
CHEMBL3654210		Ki	=	1.3	nM	392.36	NC(N)=NC(=O)N1Cc2c(-c3cc(F)c(F)cc3F)ccc(F)c2C2(CC2)C1	Homo sapiens	CHEMBL3706332	cell-based format
CHEMBL3644530		Ki	=	1.3	nM	358.32	Cc1cnc(-c2c(F)cc(F)cc2F)c2cc(C(=O)N=C(N)N)ccc12	Homo sapiens	CHEMBL3705795	cell-based format
CHEMBL3644525		Ki	=	1.3	nM	360.75	NC(N)=NC(=O)c1ccc2ncc(Cl)c(-c3ccc(F)cc3F)c2c1	Homo sapiens	CHEMBL3705795	cell-based format
CHEMBL3644528		Ki	=	1.4	nM	344.3	NC(N)=NC(=O)c1ccc2c(F)cnc(-c3c(F)cccc3F)c2c1	Homo sapiens	CHEMBL3705795	cell-based format
CHEMBL5093295		Ki	=	1.5	nM	326.83	Clc1ccc(CNC[C@H]2CCn3ccnc3C2)c2ncccc12	Homo sapiens	CHEMBL5049162	single protein format
CHEMBL3654207		Ki	=	1.6	nM	362.36	CC1CN(C(=O)N=C(N)N)Cc2c(-c3c(F)cccc3F)ccc(F)c21	Homo sapiens	CHEMBL3706332	cell-based format
CHEMBL404372		Ki	=	1.6	nM	195.65	C[C@@H]1NC(N)=Nc2cccc(Cl)c21	Homo sapiens	CHEMBL930054	single protein format
CHEMBL3644527		Ki	=	1.6	nM	360.75	NC(N)=NC(=O)c1ccc2c(F)cnc(-c3c(F)cccc3Cl)c2c1	Homo sapiens	CHEMBL3705795	cell-based format