Ligand profile

ZINC36676

Virtual-screening candidate from ZINC.

Bound to: VK055_0719 — amidohydrolase, AtzE family protein

Via homolog UniProt Q7DKE4 Formula C₁₄H₁₁NO₂
Tanimoto 0.58
Mol. weight 225.25 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC36676
UniProt (similar protein)
Q7DKE4
Tanimoto
0.583
Target protein
VK055_0719

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 225.25 Da
LogP (Crippen) 2.02
H-bond donors 1
H-bond acceptors 2
TPSA 60.16 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.00
Formula C₁₄H₁₁NO₂

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 60.2
  • −1 ≤ LogP ≤ 5 2.02
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 225.2
  • LogP ≤ 5 2.02
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 60.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(=O)c1ccccc1C(=O)c1ccccc1
InChI 
InChI=1S/C14H11NO2/c15-14(17)12-9-5-4-8-11(12)13(16)10-6-2-1-3-7-10/h1-9H,(H2,15,17)
InChIKey 
WQVBZJXNXCEFJN-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
UNU
Homolog
Q7DKE4

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_0719.

PDB 3

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)