3D structures mapped by conservation among orthologs

[ Domain: "FMN-binding split barrel 2" // Trypsin_1 ]

 PyMOL session

[ 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
CHEMBL1184949		IC50	=	220.0	nM	530.52	N=C(N)Nc1ccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1	Homo sapiens	CHEMBL3772517	assay format
CHEMBL239535		IC50	=	530.0	nM	544.55	N=C(N)Nc1ccc(CC(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1	Homo sapiens	CHEMBL3772517	assay format
CHEMBL238913		IC50	=	720.0	nM	543.56	N=C(N)c1ccc(CCC(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1	Homo sapiens	CHEMBL3772517	assay format