Ligand profile

ZINC2582710

Virtual-screening candidate from ZINC.

Bound to: VK055_2524 — peptidyl-prolyl cis-trans isomerase

Via homolog UniProt P56112 Formula C₉H₆BrNO₂
Tanimoto 0.61
Mol. weight 240.06 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2582710
UniProt (similar protein)
P56112
Tanimoto
0.613
Target protein
VK055_2524

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 240.06 Da
LogP (Crippen) 2.63
H-bond donors 2
H-bond acceptors 1
TPSA 53.09 Ų
Rotatable bonds 1
Aromatic rings 2 / 2
Heavy atoms 13
Fraction sp³ C 0.00
Formula C₉H₆BrNO₂

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 2.63
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 240.1
  • LogP ≤ 5 2.63
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 53.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1cc2ccc(Br)cc2[nH]1
InChI 
InChI=1S/C9H6BrNO2/c10-6-2-1-5-3-8(9(12)13)11-7(5)4-6/h1-4,11H,(H,12,13)
InChIKey 
SVBVYRYROZWKNJ-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
ICB
Homolog
P56112

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_2524.

PDB 3

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)