3D structures mapped by conservation among orthologs

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

 PyMOL session

[ 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
CHEMBL127185		IC50	=	2.0	nM	544.56	CC(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F	Homo sapiens	CHEMBL811863	single protein format
CHEMBL208638		IC50	=	5.0	nM	431.99	NCc1ccc(CCCNCCNS(=O)(=O)c2ccc3ccccc3c2Cl)cc1	Homo sapiens	CHEMBL867493	single protein format
CHEMBL99951		IC50	=	51.0	nM	332.37	N=C(N)c1ccc2nc(Cc3nc4ccc(C(=N)N)cc4[nH]3)[nH]c2c1	Homo sapiens	CHEMBL867493	single protein format
CHEMBL370463		IC50	=	68.0	nM	517.59	CCCCn1cc(C(=O)N2CCC(c3cccc(CN)c3)CC2)c2cccc(C)c21.O=C(O)C(F)(F)F	Homo sapiens	CHEMBL832436	single protein format
CHEMBL380668		IC50	=	73.0	nM	397.54	NCc1ccc(CCCNCCNS(=O)(=O)c2ccc3ccccc3c2)cc1	Homo sapiens	CHEMBL867493	single protein format
CHEMBL415045		IC50	=	120.0	nM	411.57	CN(CCCc1ccc(CN)cc1)CCNS(=O)(=O)c1ccc2ccccc2c1	Homo sapiens	CHEMBL867493	single protein format
CHEMBL207193		IC50	=	130.0	nM	403.57	NCc1ccc(CCCNCCNS(=O)(=O)c2cc3ccccc3s2)cc1	Homo sapiens	CHEMBL867493	single protein format
CHEMBL438621		IC50	=	190.0	nM	402.56	NCc1ccc(CCCNCCNS(=O)(=O)c2ccc3c(c2)CNCC3)cc1	Homo sapiens	CHEMBL867493	single protein format
CHEMBL208526		IC50	=	200.0	nM	387.55	NCc1ccc(CCCNCCNS(=O)(=O)c2ccc3c(c2)CCC3)cc1	Homo sapiens	CHEMBL867493	single protein format
CHEMBL379328		IC50	=	210.0	nM	403.57	NCc1ccc(CCCNCCNS(=O)(=O)c2ccc3sccc3c2)cc1	Homo sapiens	CHEMBL867493	single protein format
CHEMBL377266		IC50	=	270.0	nM	418.59	Cc1nc2ccc(S(=O)(=O)NCCNCCCc3ccc(CN)cc3)cc2s1	Homo sapiens	CHEMBL867493	single protein format
CHEMBL207229		IC50	=	760.0	nM	347.48	NCc1ccc(CCCNCCNS(=O)(=O)c2ccccc2)cc1	Homo sapiens	CHEMBL867493	single protein format
CHEMBL207025		IC50	=	810.0	nM	383.52	NCc1ccc(CCNCCNS(=O)(=O)c2ccc3ccccc3c2)cc1	Homo sapiens	CHEMBL867493	single protein format
CHEMBL310290		Ki	=	0.6	nM	576.65	NCc1ccc(CNC(=O)CNC(=O)OCc2ccc(COC(=O)NCC(=O)NCc3ccc(CN)cc3)cc2)cc1	Homo sapiens	CHEMBL811858	single protein format
CHEMBL365062		Ki	=	1.3	nM	505.58	NCc1ccc(F)c(C2CCN(C(=O)c3cc(C(N)=O)cc(-c4nc(-c5cccs5)no4)c3)CC2)c1	Homo sapiens	CHEMBL839534	single protein format
CHEMBL362874		Ki	=	1.5	nM	487.59	NCc1cccc(C2CCN(C(=O)c3cc(C(N)=O)cc(-c4nc(-c5cccs5)no4)c3)CC2)c1	Homo sapiens	CHEMBL839534	single protein format
CHEMBL212774		Ki	=	1.7	nM	592.07	NCCCC[C@H](NC(=O)c1cccc(F)c1)C(=O)c1noc(Cc2ccc(C(=O)NCCc3cccc(Cl)c3)cc2)n1	Homo sapiens	CHEMBL864198	single protein format
CHEMBL213928		Ki	=	1.8	nM	592.07	NCCCC[C@H](NC(=O)c1ccc(F)cc1)C(=O)c1noc(Cc2ccc(C(=O)NCCc3cccc(Cl)c3)cc2)n1	Homo sapiens	CHEMBL864198	single protein format
CHEMBL209395		Ki	=	1.9	nM	542.04	CCOC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(C(=O)NCCc3cccc(Cl)c3)cc2)n1	Homo sapiens	CHEMBL864198	single protein format
CHEMBL214136		Ki	=	2.0	nM	554.09	CC(C)(C)C(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(C(=O)NCCc3cccc(Cl)c3)cc2)n1	Homo sapiens	CHEMBL864198	single protein format