BDBM50472494 CHEMBL1161253

SMILES: NC(=N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCC[C@@H]2C(O)=O)c1

InChI Key: InChIKey=GNANSBQAIRJZPA-XZOQPEGZSA-N

Data: 3 KI

PDB links: 1 PDB ID matches this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50472494   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Thrombin (Bos taurus (Bovine))	BDBM50472494 (CHEMBL1161253) Show SMILES NC(=N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCC[C@@H]2C(O)=O)c1 Show InChI InChI=1S/C26H28N4O5S/c27-24(28)20-9-5-6-17(14-20)15-22(25(31)30-13-4-3-10-23(30)26(32)33)29-36(34,35)21-12-11-18-7-1-2-8-19(18)16-21/h1-2,5-9,11-12,14,16,22-23,29H,3-4,10,13,15H2,(H3,27,28)(H,32,33)/t22-,23+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar	PC cid PC sid PDB UniChem	Article PubMed	260	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Marburg Curated by ChEMBL					Assay Description Binding affinity towards thrombin				J Med Chem 42: 458-77 (1999) Article DOI: 10.1021/jm981062r BindingDB Entry DOI: 10.7270/Q21Z474S
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50472494 (CHEMBL1161253) Show SMILES NC(=N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCC[C@@H]2C(O)=O)c1 Show InChI InChI=1S/C26H28N4O5S/c27-24(28)20-9-5-6-17(14-20)15-22(25(31)30-13-4-3-10-23(30)26(32)33)29-36(34,35)21-12-11-18-7-1-2-8-19(18)16-21/h1-2,5-9,11-12,14,16,22-23,29H,3-4,10,13,15H2,(H3,27,28)(H,32,33)/t22-,23+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar	PC cid PC sid PDB UniChem	Article PubMed	2.63E+13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Marburg Curated by ChEMBL					Assay Description Binding affinity towards Coagulation factor Xa				J Med Chem 42: 458-77 (1999) Article DOI: 10.1021/jm981062r BindingDB Entry DOI: 10.7270/Q21Z474S
					More data for this Ligand-Target Pair
Trypsin I (Bos taurus (bovine))	BDBM50472494 (CHEMBL1161253) Show SMILES NC(=N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCC[C@@H]2C(O)=O)c1 Show InChI InChI=1S/C26H28N4O5S/c27-24(28)20-9-5-6-17(14-20)15-22(25(31)30-13-4-3-10-23(30)26(32)33)29-36(34,35)21-12-11-18-7-1-2-8-19(18)16-21/h1-2,5-9,11-12,14,16,22-23,29H,3-4,10,13,15H2,(H3,27,28)(H,32,33)/t22-,23+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar	PC cid PC sid PDB UniChem	PDB Article PubMed	1.00E+14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Marburg Curated by ChEMBL					Assay Description Binding affinity towards trypsin				J Med Chem 42: 458-77 (1999) Article DOI: 10.1021/jm981062r BindingDB Entry DOI: 10.7270/Q21Z474S
					More data for this Ligand-Target Pair				3D Structure (crystal)