Ligand profile

ZINC39280943

Virtual-screening candidate from ZINC.

Bound to: VK055_1966 — bacterial regulatory, gntR family protein

Via homolog UniProt Q64602 Formula C₉H₉BrN₂O₂
Tanimoto 0.68
Mol. weight 257.09 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC39280943
UniProt (similar protein)
Q64602
Tanimoto
0.676
Target protein
VK055_1966

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 257.09 Da
LogP (Crippen) 1.05
H-bond donors 2
H-bond acceptors 3
TPSA 66.56 Ų
Rotatable bonds 0
Aromatic rings 1 / 2
Heavy atoms 14
Fraction sp³ C 0.22
Formula C₉H₉BrN₂O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 66.6
  • −1 ≤ LogP ≤ 5 1.05
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 257.1
  • LogP ≤ 5 1.05
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 66.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@@H]1Cc2ccc(Br)cc2N(O)C1=O
InChI 
InChI=1S/C9H9BrN2O2/c10-6-2-1-5-3-7(11)9(13)12(14)8(5)4-6/h1-2,4,7,14H,3,11H2/t7-/m1/s1
InChIKey 
AAKHAIQDMUELMT-SSDOTTSWSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL2047861
Homolog
Q64602

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_1966.

PDB 10

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 9

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)