Ligand profile

ZINC35347662

Virtual-screening candidate from ZINC.

Bound to: VK055_3020 — tannase and feruloyl esterase family protein

Via homolog UniProt A0A0K8P8E7 Formula C₁₃H₁₈N₂O₃
Tanimoto 0.64
Mol. weight 250.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC35347662
UniProt (similar protein)
A0A0K8P8E7
Tanimoto
0.636
Target protein
VK055_3020

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 250.30 Da
LogP (Crippen) 1.07
H-bond donors 2
H-bond acceptors 3
TPSA 69.64 Ų
Rotatable bonds 6
Aromatic rings 1 / 1
Heavy atoms 18
Fraction sp³ C 0.38
Formula C₁₃H₁₈N₂O₃

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 69.6
  • −1 ≤ LogP ≤ 5 1.07
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 250.3
  • LogP ≤ 5 1.07
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 69.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)CCCNC(=O)c1ccc(C(=O)O)cc1
InChI 
InChI=1S/C13H18N2O3/c1-15(2)9-3-8-14-12(16)10-4-6-11(7-5-10)13(17)18/h4-7H,3,8-9H2,1-2H3,(H,14,16)(H,17,18)
InChIKey 
VJGRIOGJIZSXJA-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
J1K
Homolog
A0A0K8P8E7

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_3020.

PDB 4

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)