Ligand profile

ZINC4582277

Virtual-screening candidate from ZINC.

Bound to: VK055_1726 — excinuclease ABC subunit B

Via homolog UniProt P37954 Formula C₁₉H₁₂O₄
Tanimoto 0.76
Mol. weight 304.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4582277
UniProt (similar protein)
P37954
Tanimoto
0.756
Target protein
VK055_1726

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 304.30 Da
LogP (Crippen) 3.98
H-bond donors 2
H-bond acceptors 4
TPSA 70.67 Ų
Rotatable bonds 1
Aromatic rings 2 / 4
Heavy atoms 23
Fraction sp³ C 0.00
Formula C₁₉H₁₂O₄

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 70.7
  • −1 ≤ LogP ≤ 5 3.98
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 304.3
  • LogP ≤ 5 3.98
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 70.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1ccc2c(-c3ccccc3O)c3ccc(O)cc3oc-2c1
InChI 
InChI=1S/C19H12O4/c20-11-5-7-14-17(9-11)23-18-10-12(21)6-8-15(18)19(14)13-3-1-2-4-16(13)22/h1-10,20,22H
InChIKey 
DTORADINSJYOQB-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
FLU
Homolog
P37954

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_1726.

PDB 6

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)