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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)
LigandTarget/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
pHTemp
°C
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM32653
PNG
(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
PDB
PubMed
180n/an/an/an/an/an/an/an/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
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM32653
PNG
(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
PDB
Article
PubMed
180 -9.19n/an/an/an/an/a7.425



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
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 KpHTemp
°C
Thrombin

(Homo sapiens (Human))
BDBM32653
JPEG
(m-chlorobenzylamide, 2)
GoogleScholar
PDB
PC cid
PC sid
PDB
-8.460.406-8.86n/a7.8025



Philipps-University Marburg





J Mol Biol 391: 552-64 (2009)