Ligand profile

ZINC6095498

Virtual-screening candidate from ZINC.

Bound to: VK055_3025 — ssDNA-binding protein

Via homolog UniProt P40947 Formula C₁₅H₁₀O₆
Tanimoto 0.66
Mol. weight 286.24 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC6095498
UniProt (similar protein)
P40947
Tanimoto
0.658
Target protein
VK055_3025

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 286.24 Da
LogP (Crippen) 2.28
H-bond donors 4
H-bond acceptors 6
TPSA 111.13 Ų
Rotatable bonds 1
Aromatic rings 3 / 3
Heavy atoms 21
Fraction sp³ C 0.00
Formula C₁₅H₁₀O₆

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 111.1
  • −1 ≤ LogP ≤ 5 2.28
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 286.2
  • LogP ≤ 5 2.28
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 111.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1c(O)c(-c2ccccc2O)oc2cc(O)cc(O)c12
InChI 
InChI=1S/C15H10O6/c16-7-5-10(18)12-11(6-7)21-15(14(20)13(12)19)8-3-1-2-4-9(8)17/h1-6,16-18,20H
InChIKey 
WCNLFPKXBGWWDS-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)