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BDBM50097752 CHEMBL348963::N-[(R)-(4-Aminomethyl-benzylcarbamoyl)-phenyl-methyl]-3-carbamimidoyl-benzamide

SMILES: NCc1ccc(CNC(=O)[C@H](NC(=O)c2cccc(c2)C(N)=N)c2ccccc2)cc1

InChI Key: InChIKey=YQWVGDFILOLCNS-OAQYLSRUSA-N

Data: 3 KI

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 3 hits for monomerid = 50097752   
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
Coagulation factor X


(Homo sapiens (Human))
BDBM50097752
PNG
(CHEMBL348963 | N-[(R)-(4-Aminomethyl-benzylcarbamo...)
Show SMILES NCc1ccc(CNC(=O)[C@H](NC(=O)c2cccc(c2)C(N)=N)c2ccccc2)cc1
Show InChI InChI=1S/C24H25N5O2/c25-14-16-9-11-17(12-10-16)15-28-24(31)21(18-5-2-1-3-6-18)29-23(30)20-8-4-7-19(13-20)22(26)27/h1-13,21H,14-15,25H2,(H3,26,27)(H,28,31)(H,29,30)/t21-/m1/s1
PDB
MMDB

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PC cid
PC sid
UniChem
PubMed
500n/an/an/an/an/an/an/an/a



Prosthetics Molecular Design

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor Xa


Bioorg Med Chem Lett 11: 733-6 (2001)


BindingDB Entry DOI: 10.7270/Q2M32V0B
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50097752
PNG
(CHEMBL348963 | N-[(R)-(4-Aminomethyl-benzylcarbamo...)
Show SMILES NCc1ccc(CNC(=O)[C@H](NC(=O)c2cccc(c2)C(N)=N)c2ccccc2)cc1
Show InChI InChI=1S/C24H25N5O2/c25-14-16-9-11-17(12-10-16)15-28-24(31)21(18-5-2-1-3-6-18)29-23(30)20-8-4-7-19(13-20)22(26)27/h1-13,21H,14-15,25H2,(H3,26,27)(H,28,31)(H,29,30)/t21-/m1/s1
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PC sid
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4.10E+3n/an/an/an/an/an/an/an/a



Prosthetics Molecular Design

Curated by ChEMBL


Assay Description
Binding affinity against human trypsin


Bioorg Med Chem Lett 11: 733-6 (2001)


BindingDB Entry DOI: 10.7270/Q2M32V0B
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50097752
PNG
(CHEMBL348963 | N-[(R)-(4-Aminomethyl-benzylcarbamo...)
Show SMILES NCc1ccc(CNC(=O)[C@H](NC(=O)c2cccc(c2)C(N)=N)c2ccccc2)cc1
Show InChI InChI=1S/C24H25N5O2/c25-14-16-9-11-17(12-10-16)15-28-24(31)21(18-5-2-1-3-6-18)29-23(30)20-8-4-7-19(13-20)22(26)27/h1-13,21H,14-15,25H2,(H3,26,27)(H,28,31)(H,29,30)/t21-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
2.60E+4n/an/an/an/an/an/an/an/a



Prosthetics Molecular Design

Curated by ChEMBL


Assay Description
Affinity for human thrombin


Bioorg Med Chem Lett 11: 733-6 (2001)


BindingDB Entry DOI: 10.7270/Q2M32V0B
More data for this
Ligand-Target Pair