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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 415.4
BDBM50019686

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
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
Thromboxane-A synthase


(Homo sapiens (Human))
BDBM50019686
PNG
(2-Isopropyl-11-oxo-11H-pyrido[2,1-b]quinazoline-8-...)
Show SMILES CC(C)c1ccc2nc3ccc(cn3c(=O)c2c1)C(=O)NCCCCc1cncnc1
Show InChI InChI=1S/C24H25N5O2/c1-16(2)18-6-8-21-20(11-18)24(31)29-14-19(7-9-22(29)28-21)23(30)27-10-4-3-5-17-12-25-15-26-13-17/h6-9,11-16H,3-5,10H2,1-2H3,(H,27,30)
KEGG

UniProtKB/SwissProt

DrugBank
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PC cid
PC sid
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Similars

PubMed
n/an/a 200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human platelet thromboxane synthase (TXA2) was determined in human platelets


J Med Chem 30: 185-93 (1987)


BindingDB Entry DOI: 10.7270/Q2222VBH
More data for this
Ligand-Target Pair
Platelet-activating factor receptor


(Homo sapiens (Human))
BDBM50019686
PNG
(2-Isopropyl-11-oxo-11H-pyrido[2,1-b]quinazoline-8-...)
Show SMILES CC(C)c1ccc2nc3ccc(cn3c(=O)c2c1)C(=O)NCCCCc1cncnc1
Show InChI InChI=1S/C24H25N5O2/c1-16(2)18-6-8-21-20(11-18)24(31)29-14-19(7-9-22(29)28-21)23(30)27-10-4-3-5-17-12-25-15-26-13-17/h6-9,11-16H,3-5,10H2,1-2H3,(H,27,30)
PDB

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KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

PubMed
n/an/a 450n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Ability to inhibit platelet activating factor (PAF) binding to platelets by 50% was determined by using [3H]-PAF as radioligand


J Med Chem 31: 466-72 (1988)


BindingDB Entry DOI: 10.7270/Q2KK99S6
More data for this
Ligand-Target Pair