Ligand profile

ZINC2173017

Virtual-screening candidate from ZINC.

Bound to: VK055_0807 — esterase family protein

Via homolog UniProt Q9I0F2 Formula C₁₂H₁₃NO₆
Tanimoto 0.55
Mol. weight 267.24 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2173017
UniProt (similar protein)
Q9I0F2
Tanimoto
0.550
Target protein
VK055_0807

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 267.24 Da
LogP (Crippen) 0.44
H-bond donors 4
H-bond acceptors 4
TPSA 123.93 Ų
Rotatable bonds 6
Aromatic rings 1 / 1
Heavy atoms 19
Fraction sp³ C 0.25
Formula C₁₂H₁₃NO₆

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 123.9
  • −1 ≤ LogP ≤ 5 0.44
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 267.2
  • LogP ≤ 5 0.44
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 123.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CC[C@H](NC(=O)c1ccccc1O)C(=O)O
InChI 
InChI=1S/C12H13NO6/c14-9-4-2-1-3-7(9)11(17)13-8(12(18)19)5-6-10(15)16/h1-4,8,14H,5-6H2,(H,13,17)(H,15,16)(H,18,19)/t8-/m0/s1
InChIKey 
SLCAFYIDOSJSMB-QMMMGPOBSA-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)