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
CHEMBL100989		IC50	=	0.02	nM	234.32	O=C1O[C@H]2CCC[C@@H]2[C@@H]1Sc1ccccc1	Homo sapiens	CHEMBL820677	single protein format
CHEMBL99622		IC50	=	0.12	nM	234.32	O=C1O[C@H]2CCC[C@@H]2[C@H]1Sc1ccccc1	Homo sapiens	CHEMBL820677	single protein format
CHEMBL3951207		IC50	=	0.17	nM	510.93	N=C(N)Nc1ccc(C(=O)Oc2ccc(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c(Cl)c2)cc1	Homo sapiens	CHEMBL3887621	single protein format
CHEMBL4109828		IC50	=	0.18	nM	571.55	N=C(N)Nc1ccc(C(=O)Oc2ccc3nc(C(=O)N[C@H](Cc4ccc(OCC(=O)O)cc4)C(=O)O)ccc3c2)cc1	Homo sapiens	CHEMBL3887621	single protein format
CHEMBL3897484		IC50	=	0.2	nM	529.38	N=C(N)Nc1ccc(C(=O)Oc2ccc(CC(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)O)c(Cl)c2)cc1	Homo sapiens	CHEMBL3887621	single protein format
CHEMBL3985298		IC50	=	0.21	nM	496.47	N=C(N)Nc1ccc(C(=O)Oc2cc(F)c(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(F)c2)cc1	Homo sapiens	CHEMBL3887621	single protein format
CHEMBL3917451		IC50	=	0.21	nM	552.97	CC(C(=O)N(CC(=O)O)Cc1cccc(C(=O)O)c1)c1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1Cl	Homo sapiens	CHEMBL3887621	single protein format
CHEMBL3957994		IC50	=	0.21	nM	547.55	N=C(N)Nc1ccc(C(=O)Oc2ccc3nc(C(=O)N(CC(=O)O)Cc4csc(C(=O)O)c4)ccc3c2)cc1	Homo sapiens	CHEMBL3887621	single protein format
CHEMBL3947460		IC50	=	0.23	nM	524.96	COc1ccc(C[C@H](NC(=O)Cc2ccc(OC(=O)c3ccc(NC(=N)N)cc3)cc2Cl)C(=O)O)cc1	Homo sapiens	CHEMBL3887621	single protein format
CHEMBL3971081		IC50	=	0.23	nM	512.93	N=C(N)Nc1ccc(C(=O)Oc2ccc(CC(=O)N[C@@H](Cc3ccc(F)cc3)C(=O)O)c(Cl)c2)cc1	Homo sapiens	CHEMBL3887621	single protein format
CHEMBL3980104		IC50	=	0.23	nM	553.96	CN(C(=O)N(CC(=O)O)Cc1cccc(C(=O)O)c1)c1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1Cl	Homo sapiens	CHEMBL3887621	single protein format
CHEMBL3893474		IC50	=	0.24	nM	555.55	N=C(N)Nc1ccc(C(=O)Oc2ccc3nc(C(=O)N(CC(=O)O)Cc4ccc(CC(=O)O)cc4)ccc3c2)cc1	Homo sapiens	CHEMBL3887621	single protein format
CHEMBL3972244		IC50	=	0.24	nM	497.51	N=C(N)Nc1ccc(C(=O)Oc2ccc3nc(C(=O)NC(CC(=O)O)c4ccccc4)ccc3c2)cc1	Homo sapiens	CHEMBL3887621	single protein format
CHEMBL3939171		IC50	=	0.26	nM	529.38	N=C(N)Nc1ccc(C(=O)Oc2cc(Cl)c(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(Cl)c2)cc1	Homo sapiens	CHEMBL3887621	single protein format
CHEMBL3947949		IC50	=	0.26	nM	483.48	N=C(N)Nc1ccc(C(=O)Oc2ccc3nc(C(=O)NC(C(=O)O)c4ccccc4)ccc3c2)cc1	Homo sapiens	CHEMBL3887621	single protein format
CHEMBL3969953		IC50	=	0.26	nM	512.93	N=C(N)Nc1ccc(C(=O)Oc2ccc(CC(=O)N[C@@H](Cc3cccc(F)c3)C(=O)O)c(Cl)c2)cc1	Homo sapiens	CHEMBL3887621	single protein format
CHEMBL3941889		IC50	=	0.27	nM	541.52	N=C(N)Nc1ccc(C(=O)Oc2ccc3nc(C(=O)N(CC(=O)O)Cc4cccc(C(=O)O)c4)ccc3c2)cc1	Homo sapiens	CHEMBL3887621	single protein format
CHEMBL3909962		IC50	=	0.29	nM	508.96	N=C(N)Nc1ccc(C(=O)Oc2ccc(CCC(=O)N(CC(=O)O)Cc3ccccc3)c(Cl)c2)cc1	Homo sapiens	CHEMBL3887621	single protein format
CHEMBL3977211		IC50	=	0.29	nM	483.48	N=C(N)Nc1ccc(C(=O)Oc2ccc3nc(C(=O)Nc4ccc(CC(=O)O)cc4)ccc3c2)cc1	Homo sapiens	CHEMBL3887621	single protein format
CHEMBL4106875		IC50	=	0.29	nM	561.58	C[C@H](C(=O)O)N(Cc1csc(C(=O)O)c1)C(=O)c1ccc2cc(OC(=O)c3ccc(NC(=N)N)cc3)ccc2n1	Homo sapiens	CHEMBL3887621	single protein format