Ligand profile

ZINC1610701673

Virtual-screening candidate from ZINC.

Bound to: VK055_0807 — esterase family protein

Via homolog UniProt Q9I0F2 Formula C₁₈H₁₉NO₄
Tanimoto 0.59
Mol. weight 313.35 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1610701673
UniProt (similar protein)
Q9I0F2
Tanimoto
0.585
Target protein
VK055_0807

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 313.35 Da
LogP (Crippen) 1.65
H-bond donors 3
H-bond acceptors 3
TPSA 86.63 Ų
Rotatable bonds 7
Aromatic rings 2 / 2
Heavy atoms 23
Fraction sp³ C 0.22
Formula C₁₈H₁₉NO₄

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 86.6
  • −1 ≤ LogP ≤ 5 1.65
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 313.4
  • LogP ≤ 5 1.65
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 86.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(N[C@@H](CO)C(=O)O)c1ccccc1CCc1ccccc1
InChI 
InChI=1S/C18H19NO4/c20-12-16(18(22)23)19-17(21)15-9-5-4-8-14(15)11-10-13-6-2-1-3-7-13/h1-9,16,20H,10-12H2,(H,19,21)(H,22,23)/t16-/m0/s1
InChIKey 
QTCBVLJIJNHJSZ-INIZCTEOSA-N

Provenance

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

Method
LigQ nearest_k
Query
DBS
Homolog
Q9I0F2

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_0807.

PDB 5

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)