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
CHEMBL3781299		IC50	=	0.17	nM	518.48	COc1ccc(S(=O)(=O)NCCc2cccc3ccc(Br)cc23)cc1N1CCN(C)CC1	Homo sapiens	CHEMBL3783931	cell-based format
CHEMBL1922635		IC50	=	0.227	nM	379.87	CNc1nn2c(C)c(CN)c(C)nc2c1S(=O)(=O)c1cccc(Cl)c1	Homo sapiens	CHEMBL3705906	mitochondrion format
CHEMBL3781323		IC50	=	0.28	nM	457.57	COc1ccc(S(=O)(=O)NCCc2cccc3ccc(F)cc23)cc1N1CCN(C)CC1	Homo sapiens	CHEMBL3783931	cell-based format
CHEMBL1922614		IC50	=	0.293	nM	317.37	CNc1nn2c(N)cc(C)nc2c1S(=O)(=O)c1ccccc1	Homo sapiens	CHEMBL3705906	mitochondrion format
CHEMBL3780579		IC50	=	0.31	nM	546.53	COc1ccc(S(=O)(=O)NCC(C)(C)c2cccc3ccc(Br)cc23)cc1N1CCN(C)CC1	Homo sapiens	CHEMBL3783931	cell-based format
CHEMBL1668587		IC50	=	0.34	nM	346.41	CNc1nn2c(COC)cc(C)nc2c1S(=O)(=O)c1ccccc1	Homo sapiens	CHEMBL3705906	mitochondrion format
CHEMBL3781452		IC50	=	0.46	nM	457.57	COc1ccc(S(=O)(=O)NCCc2ccc(F)c3ccccc23)cc1N1CCN(C)CC1	Homo sapiens	CHEMBL3783931	cell-based format
CHEMBL3779904		IC50	=	0.5	nM	469.61	COc1ccc2cccc(CCNS(=O)(=O)c3ccc(OC)c(N4CCN(C)CC4)c3)c2c1	Homo sapiens	CHEMBL3783931	cell-based format
CHEMBL1922633		IC50	=	0.56	nM	345.43	CNc1nn2c(C)c(CN)c(C)nc2c1S(=O)(=O)c1ccccc1	Homo sapiens	CHEMBL3705906	mitochondrion format
CHEMBL1922639		IC50	=	0.645	nM	359.46	CNc1nn2c(C)c(CCN)c(C)nc2c1S(=O)(=O)c1ccccc1	Homo sapiens	CHEMBL3705906	mitochondrion format
CHEMBL1922630		IC50	=	0.67	nM	331.4	CNc1nn2c(C)c(N)c(C)nc2c1S(=O)(=O)c1ccccc1	Homo sapiens	CHEMBL3705906	mitochondrion format
CHEMBL3780274		IC50	=	0.69	nM	443.54	COc1ccc(S(=O)(=O)NCCc2cccc3ccc(F)cc23)cc1N1CCNCC1	Homo sapiens	CHEMBL3783931	cell-based format
CHEMBL353389		IC50	=	0.7	nM	357.3	CN(C)CCCc1c(-c2cccc(Br)c2)[nH]c2ccccc12	Homo sapiens	CHEMBL618092	single protein format
CHEMBL1668586		IC50	=	0.74	nM	302.36	CNc1nn2c(C)ccnc2c1S(=O)(=O)c1ccccc1	Homo sapiens	CHEMBL3705906	mitochondrion format
CHEMBL2172186		IC50	=	0.837	nM	357.44	CNc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CN(C)CC3	Homo sapiens	CHEMBL3705067	single protein format
CHEMBL1668588		IC50	=	0.88	nM	332.38	CNc1nn2c(C)cc(CO)nc2c1S(=O)(=O)c1ccccc1	Homo sapiens	CHEMBL3705906	mitochondrion format
CHEMBL3781179		IC50	=	0.92	nM	439.58	COc1ccc(S(=O)(=O)NCCc2cccc3ccccc23)cc1N1CCN(C)CC1	Homo sapiens	CHEMBL3783931	cell-based format
CHEMBL1091919		IC50	=	0.948	nM	373.5	CSc1nn2c3c(c(C)nc2c1S(=O)(=O)c1ccccc1)CCCC3	Homo sapiens	CHEMBL3706034	assay format
CHEMBL1091206		IC50	=	0.986	nM	345.45	CSc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CCC3	Homo sapiens	CHEMBL3706034	assay format
CHEMBL3781801		IC50	=	1.0	nM	455.58	COc1ccc2cccc(CCNS(=O)(=O)c3ccc(OC)c(N4CCNCC4)c3)c2c1	Homo sapiens	CHEMBL3783931	cell-based format