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
CHEMBL202361		IC50	=	11.0	nM	440.54	CCCCCCCC(=O)OC[C@H](COP(O)(O)=S)OC(=O)CCCCCCC	Homo sapiens	CHEMBL865902	cell-based format
CHEMBL202185		IC50	=	85.0	nM	424.47	CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC	Homo sapiens	CHEMBL865902	cell-based format
CHEMBL482505		IC50	=	143.0	nM	396.42	CCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCC	Homo sapiens	CHEMBL955653	single protein format
CHEMBL203986		IC50	=	143.0	nM	396.51	CCCCCCCCOC[C@@H](COP(=O)(O)O)OCCCCCCCC	Homo sapiens	CHEMBL865902	cell-based format
CHEMBL427017		IC50	=	184.0	nM	412.57	CCCCCCCCOC[C@@H](COP(O)(O)=S)OCCCCCCCC	Homo sapiens	CHEMBL865902	cell-based format
CHEMBL482506		IC50	=	184.0	nM	412.49	CCCCCCC(=O)OC[C@H](COP(O)(O)=S)OC(=O)CCCCCC	Homo sapiens	CHEMBL955653	single protein format
CHEMBL383095		IC50	=	207.0	nM	424.47	CCCCCCCC(=O)OC[C@@H](COP(=O)(O)O)OC(=O)CCCCCCC	Homo sapiens	CHEMBL865902	cell-based format
CHEMBL440396		IC50	=	251.0	nM	438.57	CCCCCCCCNC(=O)[C@H](COP(O)(O)=S)NC(=O)CCCCCCC	Homo sapiens	CHEMBL865902	cell-based format
CHEMBL379248		IC50	=	302.0	nM	438.57	CCCCCCCCNC(=O)[C@@H](COP(O)(O)=S)NC(=O)CCCCCCC	Homo sapiens	CHEMBL865902	cell-based format
CHEMBL204037		IC50	=	414.0	nM	422.5	CCCCCCCCNC(=O)[C@H](COP(=O)(O)O)NC(=O)CCCCCCC	Homo sapiens	CHEMBL865902	cell-based format
CHEMBL202251		IC50	=	935.0	nM	422.5	CCCCCCCCNC(=O)[C@@H](COP(=O)(O)O)NC(=O)CCCCCCC	Homo sapiens	CHEMBL865902	cell-based format
CHEMBL202361		Ki	=	5.0	nM	440.54	CCCCCCCC(=O)OC[C@H](COP(O)(O)=S)OC(=O)CCCCCCC	Homo sapiens	CHEMBL865902	cell-based format
CHEMBL191365		Ki	=	14.0	nM	282.39	CCCCCCCCCCCCOP(O)(O)=S	Homo sapiens	CHEMBL829832	cell-based format
CHEMBL187402		Ki	=	14.0	nM	308.42	CCCC/C=C/CCCCCCCCOP(O)(O)=S	Homo sapiens	CHEMBL829832	cell-based format
CHEMBL190484		Ki	=	14.0	nM	280.37	CC/C=C/CCCCCCCCOP(O)(O)=S	Homo sapiens	CHEMBL829832	cell-based format
CHEMBL190349		Ki	=	27.0	nM	264.3	CC/C=C/CCCCCCCCOP(=O)(O)O	Homo sapiens	CHEMBL829832	cell-based format
CHEMBL202185		Ki	=	39.0	nM	424.47	CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC	Homo sapiens	CHEMBL865902	cell-based format
CHEMBL188591		Ki	=	40.0	nM	292.36	CC/C=C/CCCCCCCCCCOP(=O)(O)O	Homo sapiens	CHEMBL829832	cell-based format
CHEMBL187795		Ki	=	49.0	nM	254.33	CCCCCCCCCCOP(O)(O)=S	Homo sapiens	CHEMBL829832	cell-based format
CHEMBL203986		Ki	=	50.0	nM	396.51	CCCCCCCCOC[C@@H](COP(=O)(O)O)OCCCCCCCC	Homo sapiens	CHEMBL865902	cell-based format