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
CHEMBL2071652		IC50	=	50.0	nM	373.04	CN(C)C(=O)Oc1ccc2cc(Br)ccc2c1Br	Homo sapiens	CHEMBL2072018	cell-based format
CHEMBL2071655		IC50	=	80.0	nM	328.59	CN(C)C(=O)Oc1ccc2cc(Br)ccc2c1Cl	Homo sapiens	CHEMBL2072018	cell-based format
CHEMBL2071651		IC50	=	130.0	nM	336.23	CCCc1ccc2c(Br)c(OC(=O)N(C)C)ccc2c1	Homo sapiens	CHEMBL2072018	cell-based format
CHEMBL2069333		IC50	=	150.0	nM	381.49	CCCCOC[C@H]1CCCC[C@H]1COCCNC(=O)Oc1ccccc1F	Homo sapiens	CHEMBL2072022	cell-based format
CHEMBL2071654		IC50	=	150.0	nM	291.78	CCCc1ccc2c(Cl)c(OC(=O)N(C)C)ccc2c1	Homo sapiens	CHEMBL2072018	cell-based format
CHEMBL2071653		IC50	=	150.0	nM	274.71	CN(C)C(=O)Oc1ccc2cc(C#N)ccc2c1Cl	Homo sapiens	CHEMBL2072018	cell-based format
CHEMBL2071650		IC50	=	150.0	nM	319.16	CN(C)C(=O)Oc1ccc2cc(C#N)ccc2c1Br	Homo sapiens	CHEMBL2072018	cell-based format
CHEMBL2071649		IC50	=	310.0	nM	482.38	CN(C)C(=O)Oc1ccc2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2c1Br	Homo sapiens	CHEMBL2072018	cell-based format
CHEMBL2071656		IC50	=	330.0	nM	306.16	O=C(Oc1ccc2ccccc2c1Br)N1CCC1	Homo sapiens	CHEMBL2072019	cell-based format
CHEMBL2071641		IC50	=	330.0	nM	341.15	CN(C)C(=O)Oc1ccc2ccccc2c1I	Homo sapiens	CHEMBL2072018	cell-based format
CHEMBL2071659		IC50	=	710.0	nM	356.22	O=C(NCc1ccccc1)Oc1ccc2ccccc2c1Br	Homo sapiens	CHEMBL2072019	cell-based format
CHEMBL2071640		IC50	=	890.0	nM	260.25	CN(C)C(=O)Oc1ccc2ccccc2c1[N+](=O)[O-]	Homo sapiens	CHEMBL2072018	cell-based format
CHEMBL2071646		IC50	=	920.0	nM	433.35	CN(C)C(=O)Oc1ccc2cc(C(=O)NC3CCCCCC3)ccc2c1Br	Homo sapiens	CHEMBL2072018	cell-based format
CHEMBL2071629		IC50	=	920.0	nM	294.15	CN(C)C(=O)Oc1ccc2cc(Br)ccc2c1	Homo sapiens	CHEMBL2072018	cell-based format