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
CHEMBL3398148		IC50	=	220.0	nM	390.46	C/C(=N/O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1	Homo sapiens	CHEMBL3399762	single protein format
CHEMBL3398164		IC50	=	310.0	nM	420.49	CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCO)cc1	Homo sapiens	CHEMBL3399762	single protein format
CHEMBL76688		IC50	=	340.0	nM	434.47	CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1	Homo sapiens	CHEMBL3399762	single protein format
CHEMBL3398145		IC50	=	360.0	nM	403.5	CCCC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1	Homo sapiens	CHEMBL3399762	single protein format
CHEMBL4112323		IC50	=	367.0	nM	512.49	CC(C)(O)CNC(=O)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1	Homo sapiens	CHEMBL5463782	single protein format
CHEMBL3398143		IC50	=	470.0	nM	375.45	CC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1	Homo sapiens	CHEMBL3399762	single protein format
CHEMBL3398153		IC50	=	530.0	nM	376.43	CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2/C=N\O)cc1	Homo sapiens	CHEMBL3399762	single protein format
CHEMBL3398151		IC50	=	610.0	nM	404.49	CO/N=C(\C)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1	Homo sapiens	CHEMBL3399762	single protein format
CHEMBL3398165		IC50	=	610.0	nM	421.47	CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OCCO)cc1	Homo sapiens	CHEMBL3399762	single protein format