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PDB code 4JYU

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 hits Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Coagulation factor III/Factor VIIa (fVIIa)

  (55/55 = 100%)
(Homo sapiens (Human))
BDBM50440847
PNG
(CHEMBL2431595)
Show SMILES CCOc1cc(ccc1OC(C)C)[C@@H](Nc1ccc2c(N)nccc2c1)C(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C28H30N4O5S/c1-4-36-25-17-20(10-13-24(25)37-18(2)3)26(28(33)32-38(34,35)22-8-6-5-7-9-22)31-21-11-12-23-19(16-21)14-15-30-27(23)29/h5-18,26,31H,4H2,1-3H3,(H2,29,30)(H,32,33)/t26-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
9.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate


Bioorg Med Chem Lett 23: 5244-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.027
BindingDB Entry DOI: 10.7270/Q2S46TDQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor III/Factor VIIa (fVIIa)

  (55/55 = 100%)
(Homo sapiens (Human))
BDBM50440825
PNG
(CHEMBL2431589)
Show SMILES CCOc1cc(ccc1OC(C)C)C(Nc1ccc2c(N)nccc2c1)C(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C28H30N4O5S/c1-4-36-25-17-20(10-13-24(25)37-18(2)3)26(28(33)32-38(34,35)22-8-6-5-7-9-22)31-21-11-12-23-19(16-21)14-15-30-27(23)29/h5-18,26,31H,4H2,1-3H3,(H2,29,30)(H,32,33)
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
16n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb R&D

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble tissue factor-factor 7a using H-D-Ile-Pro-Arg-pNA as substrate


Bioorg Med Chem Lett 23: 5244-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.027
BindingDB Entry DOI: 10.7270/Q2S46TDQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output