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PDB code 3RUX

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 1 hit Enzyme Inhibition Constant Data   
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
BirA bifunctional protein

  (265/266 > 99%)
(Mycobacterium tuberculosis (strain CDC 1551 / Oshk...)
BDBM50119454
PNG
(CHEMBL3140272)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CNS(=O)(=O)NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C20H29N9O7S2/c21-17-14-18(23-7-22-17)29(8-24-14)19-16(32)15(31)10(36-19)5-25-38(34,35)28-12(30)4-2-1-3-11-13-9(6-37-11)26-20(33)27-13/h7-11,13,15-16,19,25,31-32H,1-6H2,(H,28,30)(H2,21,22,23)(H2,26,27,33)/t9-,10+,11-,13-,15+,16+,19+/m0/s1
PDB
MMDB

KEGG

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/a 0.865n/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis H37Rv Biotin protein ligase expressed in Escherichia coli by ITC analysis


J Med Chem 58: 7349-69 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00719
BindingDB Entry DOI: 10.7270/Q21J9CMG
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