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BDBM50240484 CHEMBL4085322::US9969724, Example 1

SMILES: Nc1noc2c(cccc12)N1CCC(C1)NC(=O)c1ccc(cc1Cl)-n1cnnc1

InChI Key: InChIKey=CIZGMOQTMITLCC-UHFFFAOYSA-N

Data: 3 IC50

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 = 50240484   
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 IX


(Homo sapiens (Human))
BDBM50240484
PNG
(CHEMBL4085322 | US9969724, Example 1)
Show SMILES Nc1noc2c(cccc12)N1CCC(C1)NC(=O)c1ccc(cc1Cl)-n1cnnc1
Show InChI InChI=1S/C20H18ClN7O2/c21-16-8-13(28-10-23-24-11-28)4-5-14(16)20(29)25-12-6-7-27(9-12)17-3-1-2-15-18(17)30-26-19(15)22/h1-5,8,10-12H,6-7,9H2,(H2,22,26)(H,25,29)
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Article
PubMed
n/an/a 98n/an/an/an/an/an/a



Mochida Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human plasma renin at pH 7.4


Bioorg Med Chem Lett 27: 2622-2628 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.002
BindingDB Entry DOI: 10.7270/Q28054RH
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50240484
PNG
(CHEMBL4085322 | US9969724, Example 1)
Show SMILES Nc1noc2c(cccc12)N1CCC(C1)NC(=O)c1ccc(cc1Cl)-n1cnnc1
Show InChI InChI=1S/C20H18ClN7O2/c21-16-8-13(28-10-23-24-11-28)4-5-14(16)20(29)25-12-6-7-27(9-12)17-3-1-2-15-18(17)30-26-19(15)22/h1-5,8,10-12H,6-7,9H2,(H2,22,26)(H,25,29)
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US Patent
n/an/a<100n/an/an/an/an/an/a



Merck Sharp & Dohme Corp

US Patent


Assay Description
Inhibitory activity against factor IXa was tested using the substrate SPECTROFLUOR FIXa (american diagnostica inc.; 500 West Avenue, Stamford, Conn. ...


US Patent US9969724 (2018)


BindingDB Entry DOI: 10.7270/Q2WQ063R
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50240484
PNG
(CHEMBL4085322 | US9969724, Example 1)
Show SMILES Nc1noc2c(cccc12)N1CCC(C1)NC(=O)c1ccc(cc1Cl)-n1cnnc1
Show InChI InChI=1S/C20H18ClN7O2/c21-16-8-13(28-10-23-24-11-28)4-5-14(16)20(29)25-12-6-7-27(9-12)17-3-1-2-15-18(17)30-26-19(15)22/h1-5,8,10-12H,6-7,9H2,(H2,22,26)(H,25,29)
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Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Mochida Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 10a


Bioorg Med Chem Lett 27: 2622-2628 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.002
BindingDB Entry DOI: 10.7270/Q28054RH
More data for this
Ligand-Target Pair