Ligand profile

ZINC32157513

Virtual-screening candidate from ZINC.

Bound to: VK055_3613 — flavo, HI0933 family protein

Via homolog UniProt B1PUC6 Formula C₁₀H₁₈O₄
Tanimoto 0.50
Mol. weight 202.25 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC32157513
UniProt (similar protein)
B1PUC6
Tanimoto
0.500
Target protein
VK055_3613

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 202.25 Da
LogP (Crippen) 1.38
H-bond donors 0
H-bond acceptors 4
TPSA 52.60 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.80
Formula C₁₀H₁₈O₄

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 52.6
  • −1 ≤ LogP ≤ 5 1.38
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 202.2
  • LogP ≤ 5 1.38
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 52.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)C[C@H](C)[C@H](C)CC(=O)OC
InChI 
InChI=1S/C10H18O4/c1-7(5-9(11)13-3)8(2)6-10(12)14-4/h7-8H,5-6H2,1-4H3/t7-,8+
InChIKey 
KESZJEAHJIQHHK-OCAPTIKFSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
MEU
Homolog
B1PUC6

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_3613.

PDB 2

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

Ligand PDB entry

ZINC 16

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

Compound Similarity (Tanimoto)