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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'cGMP-specific 3',5'-cyclic phosphodiesterase' and Ligand = 'BDBM50241842'   
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
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50241842
PNG
(CHEMBL4064315 | US10899756, Compound M)
Show SMILES CCN1Cc2nc3ccc(cc3c(NCc3ccc(OC)c(Cl)c3)c2C1=O)C(F)(F)F
Show InChI InChI=1S/C22H19ClF3N3O2/c1-3-29-11-17-19(21(29)30)20(27-10-12-4-7-18(31-2)15(23)8-12)14-9-13(22(24,25)26)5-6-16(14)28-17/h4-9H,3,10-11H2,1-2H3,(H,27,28)
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Similars

US Patent
n/an/a 0.290n/an/an/an/an/an/a



The Trustees of Columbia University in the City of New York

US Patent


Assay Description
A series of dilutions of the test compounds were prepared with 10% DMSO in assay buffer and 5 μl of the dilution was added to a 50 μl react...


US Patent US10899756 (2021)


BindingDB Entry DOI: 10.7270/Q2RN3C0P
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50241842
PNG
(CHEMBL4064315 | US10899756, Compound M)
Show SMILES CCN1Cc2nc3ccc(cc3c(NCc3ccc(OC)c(Cl)c3)c2C1=O)C(F)(F)F
Show InChI InChI=1S/C22H19ClF3N3O2/c1-3-29-11-17-19(21(29)30)20(27-10-12-4-7-18(31-2)15(23)8-12)14-9-13(22(24,25)26)5-6-16(14)28-17/h4-9H,3,10-11H2,1-2H3,(H,27,28)
PDB
MMDB

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UniProtKB/SwissProt

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antibodypedia
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 0.290n/an/an/an/an/an/a



Columbia University

Curated by ChEMBL


Assay Description
Inhibition of adenylate cyclase via Adenosine A1 receptor in rat fat cell membranes


J Med Chem 60: 8858-8875 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00979
BindingDB Entry DOI: 10.7270/Q2J67K3P
More data for this
Ligand-Target Pair