BDBM32653 m-chlorobenzylamide, 2

SMILES: N[C@H](Cc1ccccc1)C(=O)N1CCCC1C(=O)NCc1cccc(Cl)c1

InChI Key: InChIKey=CJHLRGCXPGIPCB-MRTLOADZSA-N

Data: 2 KI  1 ITC

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 = 32653   

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))	BDBM32653 (m-chlorobenzylamide, 2) Show SMILES N[C@H](Cc1ccccc1)C(=O)N1CCCC1C(=O)NCc1cccc(Cl)c1 |r| Show InChI InChI=1S/C21H24ClN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h1-4,6-9,12,18-19H,5,10-11,13-14,23H2,(H,24,26)/t18-,19?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB PubMed	180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck& Co. Curated by ChEMBL					Assay Description Inhibition of human thrombin using pefachrom tPa as substrate after 3 mins by photometric method				ACS Med Chem Lett 7: 341-4 (2016) BindingDB Entry DOI: 10.7270/Q2NG4SJJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prothrombin (Homo sapiens (Human))	BDBM32653 (m-chlorobenzylamide, 2) Show SMILES N[C@H](Cc1ccccc1)C(=O)N1CCCC1C(=O)NCc1cccc(Cl)c1 |r| Show InChI InChI=1S/C21H24ClN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h1-4,6-9,12,18-19H,5,10-11,13-14,23H2,(H,24,26)/t18-,19?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	180	-9.19	n/a	n/a	n/a	n/a	n/a	7.4	25
Philipps-University Marburg					Assay Description Kinetic inhibition of human thrombin was determined photometrically at 405 nm using the chromogenic substrate Pefachrom tPa. Reactions were performed...				J Mol Biol 391: 552-64 (2009) Article DOI: 10.1016/j.jmb.2009.06.016 BindingDB Entry DOI: 10.7270/Q2RV0M1Z
					More data for this Ligand-Target Pair				3D Structure (crystal)

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 32653

Cell (A)	Syringe (B)	Cell Links	Syringe Links	Cell + Syr Links	ΔG° kcal/mole	-TΔS° kcal/mole	ΔH° kcal/mole	log K	pH	Temp °C
Thrombin (Homo sapiens (Human))	BDBM32653 (m-chlorobenzylamide, 2)	GoogleScholar PDB	PC cid PC sid PDB		-8.46	0.406	-8.86	n/a	7.80	25
Philipps-University Marburg					J Mol Biol 391: 552-64 (2009)