3D structures mapped by conservation among orthologs

[ Alpha Fold Model ] (go)

Known binders annotated in ChEMBL

 IC50 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
CHEMBL46		IC50	=	30.0	nM	293.37	Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O	Homo sapiens	CHEMBL2320299	cell-based format
CHEMBL941		IC50	=	40.0	nM	493.62	Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1	Homo sapiens	CHEMBL2320298	cell-based format
CHEMBL58		IC50	=	190.0	nM	444.49	O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21	Homo sapiens	CHEMBL2320298	cell-based format
CHEMBL55		IC50	=	410.0	nM	340.43	N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1	Homo sapiens	CHEMBL2320298	cell-based format
CHEMBL87563		IC50	=	500.0	nM	321.38	CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1	Homo sapiens	CHEMBL2320306	cell-based format
CHEMBL360861		IC50	=	650.0	nM	405.46	Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O	Homo sapiens	CHEMBL2320298	cell-based format
CHEMBL790		IC50	=	700.0	nM	505.46	N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1	Homo sapiens	CHEMBL2320306	cell-based format
CHEMBL902		IC50	=	760.0	nM	337.46	NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1	Homo sapiens	CHEMBL2320306	cell-based format