BDBM32656 benzamidine- based compound, 5

SMILES N[C@H](Cc1ccccc1)C(=O)N1CCCC1C(=O)NCc1ccc(cc1)C(N)=N

InChI Key InChIKey=VZFTWWJAUZOJDH-MRTLOADZSA-N

Data  1 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 1 hit for monomerid = 32656   

TargetProthrombin(Homo sapiens (Human))
Philipps University Marburg

LigandPNGBDBM32656(benzamidine- based compound, 5)
Show SMILES N[C@H](Cc1ccccc1)C(=O)N1CCCC1C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C22H27N5O2/c23-18(13-15-5-2-1-3-6-15)22(29)27-12-4-7-19(27)21(28)26-14-16-8-10-17(11-9-16)20(24)25/h1-3,5-6,8-11,18-19H,4,7,12-14,23H2,(H3,24,25)(H,26,28)/t18-,19?/m1/s1
Affinity DataKi:  4nM ΔG°:  -11.4kcal/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 = 32656   

CellThrombin(Homo sapiens (Human))
Philipps University Marburg

SyringePNGBDBM32656(benzamidine- based compound, 5)
ITC DataΔG°: -11.0kcal/mole −TΔS°: -1.46kcal/mole ΔH°: -9.58kcal/mole
pH: 7.8 T: 25.00°C 
CellThrombin(Homo sapiens (Human))
Philipps University Marburg

SyringePNGBDBM32656(benzamidine- based compound, 5)
ITC DataΔG°: -10.6kcal/mole −TΔS°: -0.954kcal/mole ΔH°: -9.67kcal/mole
pH: 7.8 T: 25.00°C 
CellThrombin(Homo sapiens (Human))
Philipps University Marburg

SyringePNGBDBM32656(benzamidine- based compound, 5)
ITC DataΔG°: -11.0kcal/mole −TΔS°: -1.69kcal/mole ΔH°: -9.34kcal/mole
pH: 7.8 T: 25.00°C 
CellThrombin(Homo sapiens (Human))
Philipps University Marburg

SyringePNGBDBM32656(benzamidine- based compound, 5)
ITC DataΔG°: -10.5kcal/mole −TΔS°: 0.192kcal/mole ΔH°: -10.7kcal/mole
pH: 7.8 T: 25.00°C