Ligand profile

ZINC64970

Virtual-screening candidate from ZINC.

Bound to: VK055_1021 — bacterial regulatory, gntR family protein

Via homolog UniProt C5CSP2 Formula C₈H₆BrClO₃
Tanimoto 0.70
Mol. weight 265.49 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC64970
UniProt (similar protein)
C5CSP2
Tanimoto
0.697
Target protein
VK055_1021

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 265.49 Da
LogP (Crippen) 2.57
H-bond donors 1
H-bond acceptors 2
TPSA 46.53 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 13
Fraction sp³ C 0.12
Formula C₈H₆BrClO₃

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 46.5
  • −1 ≤ LogP ≤ 5 2.57
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 265.5
  • LogP ≤ 5 2.57
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 46.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)COc1ccc(Br)cc1Cl
InChI 
InChI=1S/C8H6BrClO3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKey 
VCDBRFZHSIYFRO-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
CFA
Homolog
C5CSP2

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_1021.

PDB 12

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)