new BindingDB logo
myBDB logout

BDBM24565 2-({4-chloro-6-[(quinolin-6-ylmethyl)amino]pyrimidin-2-yl}sulfanyl)octanoic acid::CHEMBL518643::Pirinixic acid-based compound, 6g

SMILES: CCCCCCC(Sc1nc(Cl)cc(NCc2ccc3ncccc3c2)n1)C(O)=O

InChI Key: InChIKey=GFVINPFCXHFGPG-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 = 24565   
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
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM24565
PNG
(2-({4-chloro-6-[(quinolin-6-ylmethyl)amino]pyrimid...)
Show SMILES CCCCCCC(Sc1nc(Cl)cc(NCc2ccc3ncccc3c2)n1)C(O)=O
Show InChI InChI=1S/C22H25ClN4O2S/c1-2-3-4-5-8-18(21(28)29)30-22-26-19(23)13-20(27-22)25-14-15-9-10-17-16(12-15)7-6-11-24-17/h6-7,9-13,18H,2-5,8,14H2,1H3,(H,28,29)(H,25,26,27)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.10E+4n/an/an/an/a7.437



Eberhard-Karls-University Tuebingen



Assay Description
For determination of the activity of 5-LO in 100000g supernatants, aliquots of the supernatants were added to reaction mix, and were preincubated wit...


J Med Chem 51: 5449-53 (2008)


Article DOI: 10.1021/jm800588x
BindingDB Entry DOI: 10.7270/Q2SN077B
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM24565
PNG
(2-({4-chloro-6-[(quinolin-6-ylmethyl)amino]pyrimid...)
Show SMILES CCCCCCC(Sc1nc(Cl)cc(NCc2ccc3ncccc3c2)n1)C(O)=O
Show InChI InChI=1S/C22H25ClN4O2S/c1-2-3-4-5-8-18(21(28)29)30-22-26-19(23)13-20(27-22)25-14-15-9-10-17-16(12-15)7-6-11-24-17/h6-7,9-13,18H,2-5,8,14H2,1H3,(H,28,29)(H,25,26,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>10n/an/an/an/an/an/a



Eberhard-Karls-University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2


J Med Chem 51: 8068-76 (2008)


Article DOI: 10.1021/jm801085s
BindingDB Entry DOI: 10.7270/Q2639QN4
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM24565
PNG
(2-({4-chloro-6-[(quinolin-6-ylmethyl)amino]pyrimid...)
Show SMILES CCCCCCC(Sc1nc(Cl)cc(NCc2ccc3ncccc3c2)n1)C(O)=O
Show InChI InChI=1S/C22H25ClN4O2S/c1-2-3-4-5-8-18(21(28)29)30-22-26-19(23)13-20(27-22)25-14-15-9-10-17-16(12-15)7-6-11-24-17/h6-7,9-13,18H,2-5,8,14H2,1H3,(H,28,29)(H,25,26,27)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>10n/an/an/an/an/an/a



Eberhard-Karls-University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of ovine COX1


J Med Chem 51: 8068-76 (2008)


Article DOI: 10.1021/jm801085s
BindingDB Entry DOI: 10.7270/Q2639QN4
More data for this
Ligand-Target Pair