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PDB code 2OP1

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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
Enoyl-acyl-carrier protein reductase

  (329/330 > 99%)
(Plasmodium falciparum)
BDBM25425
PNG
(2-(2,4-dichlorophenoxy)-5-(pyridin-2-ylmethyl)phen...)
Show SMILES Oc1cc(Cc2ccccn2)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C18H13Cl2NO2/c19-13-5-7-17(15(20)11-13)23-18-6-4-12(10-16(18)22)9-14-3-1-2-8-21-14/h1-8,10-11,22H,9H2
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
AffyNet 
PDB
Article
PubMed
n/an/a 640n/an/an/an/an/an/a



International Centre for Science and High Technology

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum enoyl-acyl carrier protein reductase


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (PfENR)

  (328/330 > 99%)
(Plasmodium falciparum)
BDBM25425
PNG
(2-(2,4-dichlorophenoxy)-5-(pyridin-2-ylmethyl)phen...)
Show SMILES Oc1cc(Cc2ccccn2)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C18H13Cl2NO2/c19-13-5-7-17(15(20)11-13)23-18-6-4-12(10-16(18)22)9-14-3-1-2-8-21-14/h1-8,10-11,22H,9H2
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
AffyNet 
PDB
Article
PubMed
n/an/a 640n/an/an/an/a7.925



Jacobus Pharmaceutical Company



Assay Description
PfENR inhibition assays were carried out on a Cary 100 Bio Spectrophotometer or POLARstar Optima by monitoring oxidation of NADH at 340 nm. The IC50 ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Similar Ligands in BindingDB*

Found 1 hit Enzyme Inhibition Constant Data.   
Target
(Institution)
LigandTarget
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
Enoyl-ACP Reductase (PfENR)

  (328/330 > 99%)
(Plasmodium falciparum)
BDBM25401
PNG
(2-(2,4-dichlorophenoxy)-5-methylphenol | Triclosan...)
Show SMILES Cc1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1
Show InChI InChI=1S/C13H10Cl2O2/c1-8-2-4-13(11(16)6-8)17-12-5-3-9(14)7-10(12)15/h2-7,16H,1H3
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
Article
PubMed
n/an/a 200n/an/an/an/a7.925



Jacobus Pharmaceutical Company



Assay Description
PfENR inhibition assays were carried out on a Cary 100 Bio Spectrophotometer or POLARstar Optima by monitoring oxidation of NADH at 340 nm. The IC50 ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output