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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Coagulation factor X' and Ligand = 'BDBM50537826'   
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 X


(Homo sapiens (Human))
BDBM50537826
PNG
(CHEMBL4645930)
Show SMILES [H][C@@]12CC[C@@]3(C)C[C@@]1(C\C3=N/NC(=S)Nc1ccc(Cl)cc1)CC[C@]1([H])[C@@](C)(CCC[C@@]21C)C(=O)OCC |r,THB:10:9:6:1.3.2|
Show InChI InChI=1S/C29H40ClN3O2S/c1-5-35-24(34)28(4)14-6-13-27(3)21(28)12-16-29-17-23(26(2,18-29)15-11-22(27)29)32-33-25(36)31-20-9-7-19(30)8-10-20/h7-10,21-22H,5-6,11-18H2,1-4H3,(H2,31,33,36)/b32-23+/t21-,22-,26-,27+,28+,29-/m0/s1
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PC sid
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n/an/a 153n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of factor 10a (unknown origin)


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2019.07.044
BindingDB Entry DOI: 10.7270/Q2R49V9M
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50537826
PNG
(CHEMBL4645930)
Show SMILES [H][C@@]12CC[C@@]3(C)C[C@@]1(C\C3=N/NC(=S)Nc1ccc(Cl)cc1)CC[C@]1([H])[C@@](C)(CCC[C@@]21C)C(=O)OCC |r,THB:10:9:6:1.3.2|
Show InChI InChI=1S/C29H40ClN3O2S/c1-5-35-24(34)28(4)14-6-13-27(3)21(28)12-16-29-17-23(26(2,18-29)15-11-22(27)29)32-33-25(36)31-20-9-7-19(30)8-10-20/h7-10,21-22H,5-6,11-18H2,1-4H3,(H2,31,33,36)/b32-23+/t21-,22-,26-,27+,28+,29-/m0/s1
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antibodypedia
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PC sid
UniChem
Article
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n/an/an/a 7.5n/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Binding affinity to factor 10a (unknown origin) by SPR assay


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2019.07.044
BindingDB Entry DOI: 10.7270/Q2R49V9M
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50537826
PNG
(CHEMBL4645930)
Show SMILES [H][C@@]12CC[C@@]3(C)C[C@@]1(C\C3=N/NC(=S)Nc1ccc(Cl)cc1)CC[C@]1([H])[C@@](C)(CCC[C@@]21C)C(=O)OCC |r,THB:10:9:6:1.3.2|
Show InChI InChI=1S/C29H40ClN3O2S/c1-5-35-24(34)28(4)14-6-13-27(3)21(28)12-16-29-17-23(26(2,18-29)15-11-22(27)29)32-33-25(36)31-20-9-7-19(30)8-10-20/h7-10,21-22H,5-6,11-18H2,1-4H3,(H2,31,33,36)/b32-23+/t21-,22-,26-,27+,28+,29-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 1.5n/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Binding affinity to factor 10a (unknown origin) assessed as dissociation rate constant by SPR assay


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2019.07.044
BindingDB Entry DOI: 10.7270/Q2R49V9M
More data for this
Ligand-Target Pair