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
CHEMBL196667		IC50	=	3.7	nM	445.35	Cc1cc(N2CCNCC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc12	Homo sapiens	CHEMBL871632	cell-based format
CHEMBL194408		IC50	=	4.5	nM	461.39	Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc12	Homo sapiens	CHEMBL871632	cell-based format
CHEMBL197026		IC50	=	4.7	nM	474.48	Cc1cc(N2CCC(N)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12	Homo sapiens	CHEMBL871632	cell-based format
CHEMBL195635		IC50	=	6.3	nM	528.58	Cc1cc(N2CCC(N3CCCC3)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12	Homo sapiens	CHEMBL871632	cell-based format
CHEMBL197050		IC50	=	6.4	nM	445.44	Cc1cc(N(C)CCO)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12	Homo sapiens	CHEMBL871632	cell-based format
CHEMBL427540		IC50	=	6.8	nM	472.47	Cc1cc(N2CC3CC2CN3)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12	Homo sapiens	CHEMBL871632	cell-based format
CHEMBL373084		IC50	=	6.8	nM	447.37	CNCCN(C)c1cc(C)c2cc(NC(=O)COc3ccc(Cl)cc3Cl)ccc2n1	Homo sapiens	CHEMBL871632	cell-based format
CHEMBL196581		IC50	=	7.1	nM	476.5	Cc1cc(NCCCN(C)C)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12	Homo sapiens	CHEMBL871632	cell-based format
CHEMBL196196		IC50	=	8.4	nM	458.48	Cc1cc(NCCN(C)C)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12	Homo sapiens	CHEMBL871632	cell-based format
CHEMBL194837		IC50	=	8.7	nM	448.35	Cc1cc(OCCN(C)C)nc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc12	Homo sapiens	CHEMBL871632	cell-based format
CHEMBL217480		IC50	=	960.0	nM	453.51	CCCc1cc(NC2CCC2)c2cc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)ccc2n1	Homo sapiens	CHEMBL856564	single protein format
CHEMBL1934130		Ki	=	13.0	nM	466.59	CC(=O)N[C@@H]1CC2(CCN(Cc3ccc4c(c3)c3ccccc3n4C(N)=O)CC2)c2ccccc21	Homo sapiens	CHEMBL1936806	cell-based format