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    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
CHEMBL1082407		IC50	=	130.0	nM	464.44	CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F	Homo sapiens	CHEMBL4685677	cell-based format
CHEMBL2011751		IC50	=	226.0	nM	565.58	O=C(OCc1ccccc1)c1cccc(OC(=O)N2C(=O)[C@@H](Cc3ccc(O)cc3)[C@H]2C(=O)OCc2ccccc2)c1	Homo sapiens	CHEMBL2016158	single protein format
CHEMBL286934		IC50	=	226.0	nM	563.61	O=C(OCc1ccccc1)c1cccc(CC(=O)N2C(=O)[C@@H](Cc3ccc(O)cc3)[C@H]2C(=O)OCc2ccccc2)c1	Homo sapiens	CHEMBL2383462	single protein format
CHEMBL4760141		IC50	=	430.0	nM	376.3	Brc1ccc(C2Nc3ccc4ccccc4c3C3C=CCC32)cc1	Homo sapiens	CHEMBL4685677	cell-based format
CHEMBL577821		Ki	=	25.3	nM	546.39	CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)N1CCOCC1)B(O)O	Homo sapiens	CHEMBL1048364	tissue-based format
CHEMBL573646		Ki	=	27.5	nM	567.41	CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)B(O)O	Homo sapiens	CHEMBL1048364	tissue-based format
CHEMBL573645		Ki	=	48.4	nM	567.45	CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)B(O)O	Homo sapiens	CHEMBL1048364	tissue-based format
CHEMBL2171878		Ki	=	300.0	nM	282.26	Cc1c(-c2nc3ccccc3c(=O)o2)cccc1[N+](=O)[O-]	Homo sapiens	CHEMBL2172814	single protein format
CHEMBL2171879		Ki	=	500.0	nM	324.34	COc1ccc(C(=O)n2nc(-c3cccnc3)nc2C)cc1OC	Homo sapiens	CHEMBL2172814	single protein format