Ligand profile

ZINC15779808

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P56112 Formula C₁₇H₁₂N₂O
Tanimoto 0.56
Mol. weight 260.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC15779808
UniProt (similar protein)
P56112
Tanimoto
0.556
Target protein
VK055_2524

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 260.30 Da
LogP (Crippen) 3.88
H-bond donors 2
H-bond acceptors 1
TPSA 48.65 Ų
Rotatable bonds 2
Aromatic rings 4 / 4
Heavy atoms 20
Fraction sp³ C 0.00
Formula C₁₇H₁₂N₂O

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 48.6
  • −1 ≤ LogP ≤ 5 3.88
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 260.3
  • LogP ≤ 5 3.88
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 48.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(c1cc2ccccc2[nH]1)c1c[nH]c2ccccc12
InChI 
InChI=1S/C17H12N2O/c20-17(13-10-18-15-8-4-2-6-12(13)15)16-9-11-5-1-3-7-14(11)19-16/h1-10,18-19H
InChIKey 
ZYCSHQBGKAGFMY-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)