Ligand profile

ZINC5732368

Virtual-screening candidate from ZINC.

Bound to: VK055_3025 — ssDNA-binding protein

Via homolog UniProt P40947 Formula C₁₆H₁₂O₅
Tanimoto 0.53
Mol. weight 284.27 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5732368
UniProt (similar protein)
P40947
Tanimoto
0.533
Target protein
VK055_3025

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 284.27 Da
LogP (Crippen) 2.88
H-bond donors 2
H-bond acceptors 5
TPSA 79.90 Ų
Rotatable bonds 2
Aromatic rings 3 / 3
Heavy atoms 21
Fraction sp³ C 0.06
Formula C₁₆H₁₂O₅

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 79.9
  • −1 ≤ LogP ≤ 5 2.88
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 284.3
  • LogP ≤ 5 2.88
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 79.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(O)c2c(=O)c(O)c(-c3ccccc3)oc2c1
InChI 
InChI=1S/C16H12O5/c1-20-10-7-11(17)13-12(8-10)21-16(15(19)14(13)18)9-5-3-2-4-6-9/h2-8,17,19H,1H3
InChIKey 
PVJNLMXWZXXHSZ-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
MYC
Homolog
P40947

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_3025.

PDB 2

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)