Ligand profile

ZINC41670453

Virtual-screening candidate from ZINC.

Bound to: VK055_3473 — DNA ligase

Via homolog UniProt P43813 Formula C₁₅H₁₅NO₃
Tanimoto 0.66
Mol. weight 257.29 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC41670453
UniProt (similar protein)
P43813
Tanimoto
0.659
Target protein
VK055_3473

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 257.29 Da
LogP (Crippen) 2.21
H-bond donors 1
H-bond acceptors 3
TPSA 59.30 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 19
Fraction sp³ C 0.20
Formula C₁₅H₁₅NO₃

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 59.3
  • −1 ≤ LogP ≤ 5 2.21
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 257.3
  • LogP ≤ 5 2.21
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 59.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(C)c(Cn2cc(C(=O)O)ccc2=O)c1
InChI 
InChI=1S/C15H15NO3/c1-10-3-4-11(2)13(7-10)9-16-8-12(15(18)19)5-6-14(16)17/h3-8H,9H2,1-2H3,(H,18,19)
InChIKey 
ZWRJZBSIHMNYKC-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
IWH
Homolog
P43813

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_3473.

PDB 7

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 1

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)