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
CHEMBL4535831		IC50	<	10.0	nM	397.48	N=C(N)c1ccc(NCc2nc(-c3ccccc3)c[nH]2)cc1OCc1ccccc1	Homo sapiens	CHEMBL4388469	cell-based format
CHEMBL3775705		IC50	=	112.0	nM	470.57	COC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	Homo sapiens	CHEMBL3776074	single protein format
CHEMBL3775377		IC50	=	115.0	nM	422.52	COC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C	Homo sapiens	CHEMBL3776074	single protein format
CHEMBL3774934		IC50	=	122.0	nM	420.51	COC(=O)[C@@H]1CCCN1C(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	Homo sapiens	CHEMBL3776074	single protein format
CHEMBL4206734		IC50	=	130.0	nM	458.52	Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cc1c(C)[nH]c2cc(C(=N)N)ccc12	Homo sapiens	CHEMBL4201842	assay format
CHEMBL1580091		IC50	=	140.0	nM	329.81	CSc1nc(-c2ccc(Cl)cc2)nn1C(=O)c1ccccc1	Homo sapiens	CHEMBL2412650	single protein format
CHEMBL4575974		IC50	=	200.0	nM	327.34	CCOc1cc2c(=O)oc(-c3ccccc3OC)nc2cc1OC	Homo sapiens	CHEMBL4424185	single protein format
CHEMBL1413622		IC50	=	270.0	nM	279.3	Cc1ccc(C(=O)n2nc(-c3cccnc3)nc2N)cc1	Homo sapiens	CHEMBL2412650	single protein format
CHEMBL1580446		IC50	=	990.0	nM	218.22	COc1ccc(C(=O)n2cnnc2N)cc1	Homo sapiens	CHEMBL2412650	single protein format
CHEMBL3775705		Ki	=	120.0	nM	470.57	COC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	Homo sapiens	CHEMBL3776088	single protein format
CHEMBL3774934		Ki	=	130.0	nM	420.51	COC(=O)[C@@H]1CCCN1C(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	Homo sapiens	CHEMBL3776088	single protein format
CHEMBL3775377		Ki	=	130.0	nM	422.52	COC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C	Homo sapiens	CHEMBL3776088	single protein format
CHEMBL3109164		Ki	=	300.0	nM	467.52	O=C(O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1)[C@H]1CCCN1C(=O)OCc1ccccc1	Homo sapiens	CHEMBL3110698	assay format
CHEMBL3109166		Ki	=	600.0	nM	541.6	CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1	Homo sapiens	CHEMBL3110698	assay format
CHEMBL3109165		Ki	=	700.0	nM	598.69	CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1	Homo sapiens	CHEMBL3110698	assay format