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
CHEMBL4470490		IC50	=	4.0	nM	496.63	CSc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)NCc1ccc2c(c1)[C@H]1C[C@@H](N2)[C@H](O)CO1	Homo sapiens	CHEMBL4364109	single protein format
CHEMBL4466871		IC50	=	190.0	nM	509.68	CCN1Cc2cc(CNC(=O)NCC(=O)N3CCC[C@@H]3c3ccccc3SC)ccc2NCCC1=O	Homo sapiens	CHEMBL4364108	cell-based format
CHEMBL4464178		IC50	=	600.0	nM	367.45	O=C(CN1C(=O)C2C3CCC(C3)C2C1=O)NCc1ccc2c(c1)CCCN2	Homo sapiens	CHEMBL4364109	single protein format
CHEMBL3647433		IC50	=	640.0	nM	398.53	CSc1ccccc1C1CCCN1C(=O)CNC(=O)NCc1ccc(N)cc1	Homo sapiens	CHEMBL3707519	single protein format
CHEMBL3647436		IC50	=	660.0	nM	472.68	CSCCC(NC(=O)NCc1ccc(N)cc1)C(=O)N1CCCC1c1ccccc1SC	Homo sapiens	CHEMBL3707519	single protein format
CHEMBL4547673		IC50	=	735.0	nM	425.49	O=C(CN1C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O)NCc1ccc2c(c1)[C@H]1C[C@@H](N2)[C@H](O)CO1	Homo sapiens	CHEMBL4364108	cell-based format
CHEMBL3799661		Ki	=	99.0	nM	472.68	CSCC[C@H](NC(=O)NCc1ccc(N)cc1)C(=O)N1CCC[C@H]1c1ccccc1SC	Homo sapiens	CHEMBL3801393	single protein format
CHEMBL3799597		Ki	=	950.0	nM	431.33	Nc1ccc(CNC(=O)NCC(=O)N2CCC[C@@H]2c2ccccc2Br)cc1	Homo sapiens	CHEMBL3801393	single protein format