Ligand profile

ZINC404314

Virtual-screening candidate from ZINC.

Bound to: VK055_1021 — bacterial regulatory, gntR family protein

Via homolog UniProt C5CSP2 Formula C₁₀H₈BrNO₂
Tanimoto 0.70
Mol. weight 254.08 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC404314
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 254.08 Da
LogP (Crippen) 2.56
H-bond donors 2
H-bond acceptors 1
TPSA 53.09 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 14
Fraction sp³ C 0.10
Formula C₁₀H₈BrNO₂

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 53.1
  • −1 ≤ LogP ≤ 5 2.56
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 254.1
  • LogP ≤ 5 2.56
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 53.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)Cc1c[nH]c2ccc(Br)cc12
InChI 
InChI=1S/C10H8BrNO2/c11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14/h1-2,4-5,12H,3H2,(H,13,14)
InChIKey 
WTFGHMZUJMRWBK-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
HID
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)