BDBM50392025 CHEMBL2152426

SMILES: NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)CNS(=O)(=O)Cc1ccccc1

InChI Key: InChIKey=LCIBXVIGRUMDEF-FQEVSTJZSA-N

Data: 2 KI

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50392025   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Prothrombin (Homo sapiens (Human))	BDBM50392025 (CHEMBL2152426) Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)CNS(=O)(=O)Cc1ccccc1 |r| Show InChI InChI=1S/C22H27ClN4O4S/c23-19-9-8-17(12-24)18(11-19)13-25-22(29)20-7-4-10-27(20)21(28)14-26-32(30,31)15-16-5-2-1-3-6-16/h1-3,5-6,8-9,11,20,26H,4,7,10,12-15,24H2,(H,25,29)/t20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.630	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Philipps-Universit£t Marburg Curated by ChEMBL					Assay Description Inhibition of thrombin (unknown origin) using Tos-Gly-Pro-Arg-AMCA-TFA as a substrate incubated for 40 secs and measured every 15 secs interval for 2...				J Med Chem 62: 9753-9771 (2019) Article DOI: 10.1021/acs.jmedchem.9b01196
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prothrombin (Homo sapiens (Human))	BDBM50392025 (CHEMBL2152426) Show SMILES NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)CNS(=O)(=O)Cc1ccccc1 |r| Show InChI InChI=1S/C22H27ClN4O4S/c23-19-9-8-17(12-24)18(11-19)13-25-22(29)20-7-4-10-27(20)21(28)14-26-32(30,31)15-16-5-2-1-3-6-16/h1-3,5-6,8-9,11,20,26H,4,7,10,12-15,24H2,(H,25,29)/t20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Philipps University Marburg Curated by ChEMBL					Assay Description Inhibition of human thrombin using Tos-Gly-Pro-Arg-AMC as substrate after 600 secs by fluorimetric method				J Med Chem 55: 6094-110 (2012) Article DOI: 10.1021/jm300337q BindingDB Entry DOI: 10.7270/Q2930V7X
					More data for this Ligand-Target Pair				3D Structure (crystal)