3D structures mapped by conservation among orthologs

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

 PyMOL session

[ Domain: "Kringle-like" // Kringle ]

 PyMOL session

[ Domain: "Hairpin loop containing domain-like" // PAN_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
CHEMBL505190		IC50	=	0.035	nM	540.65	CC(C)CNC(=O)c1ccc(-c2ccc(-c3ccsc3)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1	Homo sapiens	CHEMBL1035205	single protein format
CHEMBL502293		IC50	=	0.06	nM	570.67	CC(C)CNC(=O)c1ccc(-c2ccc(-c3cscc3CO)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1	Homo sapiens	CHEMBL1035205	single protein format
CHEMBL520364		IC50	=	0.07	nM	498.58	C=C(C)c1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1	Homo sapiens	CHEMBL1035205	single protein format
CHEMBL484615		IC50	=	0.127	nM	496.57	CC#Cc1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1	Homo sapiens	CHEMBL1035205	single protein format
CHEMBL505455		IC50	=	0.163	nM	524.58	CC(C)CNC(=O)c1ccc(-c2ccc(-c3ccco3)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1	Homo sapiens	CHEMBL1035205	single protein format
CHEMBL507020		IC50	=	0.229	nM	569.69	CC(C)CNC(=O)c1ccc(-c2ccc(-c3cscc3CN)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1	Homo sapiens	CHEMBL1035205	single protein format
CHEMBL105819		IC50	=	0.23	nM	555.64	CC(O)[C@@H](C(=O)N[C@H](C)c1ccccc1)N(C)C(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CCCN=C(N)N	Homo sapiens	CHEMBL764379	single protein format
CHEMBL451066		IC50	=	0.242	nM	595.68	CC(C)CNC(=O)c1ccc(-c2ccc(-c3cscc3CN=[N+]=[N-])cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1	Homo sapiens	CHEMBL1035205	single protein format
CHEMBL506771		IC50	=	0.252	nM	524.58	CC(C)CNC(=O)c1ccc(-c2ccc(-c3ccoc3)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1	Homo sapiens	CHEMBL1035205	single protein format
CHEMBL505720		IC50	=	0.308	nM	526.64	CC(C)=CCc1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1	Homo sapiens	CHEMBL1035205	single protein format
CHEMBL507281		IC50	=	0.358	nM	528.61	C=C(CCO)c1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1	Homo sapiens	CHEMBL1035205	single protein format
CHEMBL499632		IC50	=	0.408	nM	570.67	CC(C)CNC(=O)c1ccc(-c2ccc(-c3ccsc3CO)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1	Homo sapiens	CHEMBL1035205	single protein format
CHEMBL507279		IC50	=	0.457	nM	554.6	CC(C)CNC(=O)c1ccc(-c2ccc(-c3ccoc3CO)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1	Homo sapiens	CHEMBL1035205	single protein format
CHEMBL524548		IC50	=	0.494	nM	541.63	CC(C)CNC(=O)c1ccc(-c2ccc(-c3nccs3)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1	Homo sapiens	CHEMBL1035205	single protein format
CHEMBL524370		IC50	=	0.554	nM	554.6	CC(C)CNC(=O)c1ccc(-c2ccc(-c3cocc3CO)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1	Homo sapiens	CHEMBL1035205	single protein format
CHEMBL524732		IC50	=	0.656	nM	548.64	CC(C)CNC(=O)c1ccc(-c2ccc(Cc3ccccc3)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1	Homo sapiens	CHEMBL1035205	single protein format
CHEMBL484616		IC50	=	0.684	nM	512.61	C/C=C\Cc1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1	Homo sapiens	CHEMBL1035205	single protein format
CHEMBL523251		IC50	=	0.81	nM	514.58	C=C(CO)c1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1	Homo sapiens	CHEMBL1035205	single protein format
CHEMBL526504		IC50	=	0.913	nM	554.67	CC(C)CNC(=O)c1ccc(-c2ccc(Cc3cccs3)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1	Homo sapiens	CHEMBL1035205	single protein format
CHEMBL487956		IC50	=	1.0	nM	482.54	C#Cc1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1	Homo sapiens	CHEMBL1035205	single protein format