3D structures mapped by conservation among orthologs

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

 PyMOL session

[ Domain: "SRCR-like" // Hepsin-SRCR ]

 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
CHEMBL273264		IC50	=	5.0	nM	347.38	N=C(N)Nc1ccc(C(=O)Oc2ccc3cc(C(=N)N)ccc3c2)cc1	Homo sapiens	CHEMBL4122262	cell-based format
CHEMBL590799		IC50	=	29.0	nM	398.42	CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1	Homo sapiens	CHEMBL4122262	cell-based format
CHEMBL4128554		IC50	=	90.0	nM	432.52	N=C(N)c1ccc(NC(=O)[C@H](NS(=O)(=O)c2ccc(F)cc2)C2CCCCC2)cc1	Homo sapiens	CHEMBL4122262	cell-based format
CHEMBL4126579		IC50	=	100.0	nM	448.98	N=C(N)c1ccc(NC(=O)[C@H](NS(=O)(=O)c2ccc(Cl)cc2)C2CCCCC2)cc1	Homo sapiens	CHEMBL4122262	cell-based format
CHEMBL4129836		IC50	=	100.0	nM	422.51	Cc1ccc(S(=O)(=O)N[C@@H](C(=O)Nc2ccc(C(=N)N)cc2)c2ccccc2)cc1	Homo sapiens	CHEMBL4122270	cell-based format
CHEMBL4127165		IC50	=	220.0	nM	428.56	Cc1ccc(S(=O)(=O)N[C@H](C(=O)Nc2ccc(C(=N)N)cc2)C2CCCCC2)cc1	Homo sapiens	CHEMBL4122265	cell-based format
CHEMBL46469		IC50	=	230.0	nM	226.23	O=C1c2c(O)cccc2Cc2cccc(O)c21	Homo sapiens	CHEMBL3887550	single protein format
CHEMBL4128355		IC50	=	250.0	nM	422.51	Cc1ccc(S(=O)(=O)NC(C(=O)Nc2ccc(C(=N)N)cc2)c2ccccc2)cc1	Homo sapiens	CHEMBL4122265	cell-based format
CHEMBL48233		IC50	=	272.0	nM	372.47	N=C(N)c1ccc(/C=C2\CCCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1	Homo sapiens	CHEMBL4122262	cell-based format
CHEMBL3188992		IC50	=	280.0	nM	218.17	O=C1C=CC(=O)N1c1cccc([N+](=O)[O-])c1	Homo sapiens	CHEMBL3887550	single protein format
CHEMBL4125890		IC50	=	300.0	nM	444.56	COc1ccc(S(=O)(=O)N[C@@H](C(=O)Nc2ccc(C(=N)N)cc2)C2CCCCC2)cc1	Homo sapiens	CHEMBL4122262	cell-based format
CHEMBL3933764		IC50	=	330.0	nM	441.4	O=C(Nc1ccc(-c2nc3ccccc3o2)c(O)c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1	Homo sapiens	CHEMBL3887550	single protein format
CHEMBL1449583		IC50	=	350.0	nM	260.34	Cc1cccc(C2Nc3cccc4cccc(c34)N2)c1	Homo sapiens	CHEMBL3404298	single protein format
CHEMBL87563		IC50	=	383.0	nM	321.38	CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1	Homo sapiens	CHEMBL4122262	cell-based format
CHEMBL608		IC50	=	430.0	nM	516.86	CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	Homo sapiens	CHEMBL3887550	single protein format
CHEMBL4128130		IC50	=	500.0	nM	402.52	CCCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1ccc(C(=N)N)cc1	Homo sapiens	CHEMBL4122262	cell-based format
CHEMBL3963713		IC50	=	570.0	nM	360.33	O=[N+]([O-])c1ccc(C2Nc3c(cccc3C(F)(F)F)C3C=CCC32)cc1	Homo sapiens	CHEMBL3887550	single protein format
CHEMBL4129512		IC50	=	600.0	nM	402.52	Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)Nc2ccc(C(=N)N)cc2)cc1	Homo sapiens	CHEMBL4122262	cell-based format
CHEMBL4127452		IC50	=	680.0	nM	482.53	N=C(N)c1ccc(NC(=O)[C@H](NS(=O)(=O)c2ccc(C(F)(F)F)cc2)C2CCCCC2)cc1	Homo sapiens	CHEMBL4122262	cell-based format
CHEMBL4127961		IC50	=	700.0	nM	428.56	Cc1ccc(S(=O)(=O)NC(CC2CCCC2)C(=O)Nc2ccc(C(=N)N)cc2)cc1	Homo sapiens	CHEMBL4122262	cell-based format