BDBM32658 m-chlorobenzylamide, 7

SMILES N[C@H](CC1CCCCC1)C(=O)N1CCCC1C(=O)NCc1cccc(Cl)c1

InChI Key InChIKey=JGFCNVHEEMBVJG-MRTLOADZSA-N

Data  2 KI  4 ITC

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 32658   

TargetProthrombin(Homo sapiens (Human))
Merck & Co.

Curated by ChEMBL
LigandPNGBDBM32658(m-chlorobenzylamide, 7)
Show SMILES N[C@H](CC1CCCCC1)C(=O)N1CCCC1C(=O)NCc1cccc(Cl)c1
Show InChI InChI=1S/C21H30ClN3O2/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/h4,8-9,12,15,18-19H,1-3,5-7,10-11,13-14,23H2,(H,24,26)/t18-,19?/m1/s1
Affinity DataKi:  100nMAssay Description:Inhibition of human thrombin using pefachrom tPa as substrate after 3 mins by photometric methodMore data for this Ligand-Target Pair
TargetProthrombin(Homo sapiens (Human))
Merck & Co.

Curated by ChEMBL
LigandPNGBDBM32658(m-chlorobenzylamide, 7)
Show SMILES N[C@H](CC1CCCCC1)C(=O)N1CCCC1C(=O)NCc1cccc(Cl)c1
Show InChI InChI=1S/C21H30ClN3O2/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/h4,8-9,12,15,18-19H,1-3,5-7,10-11,13-14,23H2,(H,24,26)/t18-,19?/m1/s1
Affinity DataKi:  100nM ΔG°:  -9.54kcal/molepH: 7.4 T: 2°CAssay Description:Kinetic inhibition of human thrombin was determined photometrically at 405 nm using the chromogenic substrate Pefachrom tPa. Reactions were performed...More data for this Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 4 hits for monomerid = 32658   

CellThrombin(Homo sapiens (Human))
Philipps University Marburg

SyringePNGBDBM32658(m-chlorobenzylamide, 7)
ITC DataΔG°: -9.29kcal/mole −TΔS°: -0.812kcal/mole ΔH°: -8.50kcal/mole
pH: 7.8 T: 25.00°C 
CellThrombin(Homo sapiens (Human))
Philipps University Marburg

SyringePNGBDBM32658(m-chlorobenzylamide, 7)
ITC DataΔG°: -8.69kcal/mole −TΔS°: -1.00kcal/mole ΔH°: -7.69kcal/mole
pH: 7.8 T: 25.00°C 
CellThrombin(Homo sapiens (Human))
Philipps University Marburg

SyringePNGBDBM32658(m-chlorobenzylamide, 7)
ITC DataΔG°: -9.48kcal/mole −TΔS°: -1.79kcal/mole ΔH°: -7.67kcal/mole
pH: 7.8 T: 25.00°C 
CellThrombin(Homo sapiens (Human))
Philipps University Marburg

SyringePNGBDBM32658(m-chlorobenzylamide, 7)
ITC DataΔG°: -9.34kcal/mole −TΔS°: -1.79kcal/mole ΔH°: -7.55kcal/mole
pH: 7.8 T: 25.00°C