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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Thrombin and coagulation factor X' and Ligand = 'BDBM50085449'   
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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50085449
PNG
((3S,6S,8S,8aS)-6-Benzyl-6-hydroxy-8-methoxy-5-oxo-...)
Show SMILES CO[C@H]1C[C@@](O)(Cc2ccccc2)C(=O)N2[C@H]1CC[C@H]2C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C25H30N4O4/c1-33-21-14-25(32,13-16-5-3-2-4-6-16)24(31)29-19(21)11-12-20(29)23(30)28-15-17-7-9-18(10-8-17)22(26)27/h2-10,19-21,32H,11-15H2,1H3,(H3,26,27)(H,28,30)/t19-,20-,21-,25-/m0/s1
PDB

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
PubMed
125n/an/an/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Concentration required for 50 percent inhibition of Prothrombin


Bioorg Med Chem Lett 10: 243-7 (2000)


BindingDB Entry DOI: 10.7270/Q2K9381W
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50085449
PNG
((3S,6S,8S,8aS)-6-Benzyl-6-hydroxy-8-methoxy-5-oxo-...)
Show SMILES CO[C@H]1C[C@@](O)(Cc2ccccc2)C(=O)N2[C@H]1CC[C@H]2C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C25H30N4O4/c1-33-21-14-25(32,13-16-5-3-2-4-6-16)24(31)29-19(21)11-12-20(29)23(30)28-15-17-7-9-18(10-8-17)22(26)27/h2-10,19-21,32H,11-15H2,1H3,(H3,26,27)(H,28,30)/t19-,20-,21-,25-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 110n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against Thrombin


Bioorg Med Chem Lett 12: 2907-11 (2002)


BindingDB Entry DOI: 10.7270/Q2ZS2X22
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50085449
PNG
((3S,6S,8S,8aS)-6-Benzyl-6-hydroxy-8-methoxy-5-oxo-...)
Show SMILES CO[C@H]1C[C@@](O)(Cc2ccccc2)C(=O)N2[C@H]1CC[C@H]2C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C25H30N4O4/c1-33-21-14-25(32,13-16-5-3-2-4-6-16)24(31)29-19(21)11-12-20(29)23(30)28-15-17-7-9-18(10-8-17)22(26)27/h2-10,19-21,32H,11-15H2,1H3,(H3,26,27)(H,28,30)/t19-,20-,21-,25-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 251n/an/an/an/an/an/a



Universit£ de Montr£al

Curated by ChEMBL


Assay Description
Concentration required for 50 percent inhibition of Prothrombin


Bioorg Med Chem Lett 10: 243-7 (2000)


BindingDB Entry DOI: 10.7270/Q2K9381W
More data for this
Ligand-Target Pair