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PDB code 1EA1

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
Cytochrome P450 51(CYP51)

  (451/451 = 100%)
(Mycobacterium tuberculosis)
BDBM25817
PNG
(2-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-...)
Show SMILES OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
Show InChI InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents

AffyNet 
PDB
Article
PubMed
n/an/an/a 200n/an/an/an/an/a



Swansea University

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis CYP51


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 51(CYP51)

  (451/451 = 100%)
(Mycobacterium tuberculosis)
BDBM25817
PNG
(2-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-...)
Show SMILES OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
Show InChI InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents

AffyNet 
PDB
Article
PubMed
n/an/an/a 3.00E+4n/an/an/a7.537



University of California at San Francisco



Assay Description
The assay was developed based on the optical spectral property of P450 enzyme to elicit both type I and type II spectral changes (350 nm through 450 ...


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

Search BindingMOAD for More Affinity Data:

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