Ligand profile

ZINC1560406161

Virtual-screening candidate from ZINC.

Bound to: VK055_0611 — 2-halobenzoate 1,2-dioxygenase large subunit

Via homolog UniProt P0A111 Formula C₁₂H₁₃N₂O₂
Tanimoto 0.66
Mol. weight 217.25 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1560406161
UniProt (similar protein)
P0A111
Tanimoto
0.657
Target protein
VK055_0611

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 217.25 Da
LogP (Crippen) 1.55
H-bond donors 3
H-bond acceptors 2
TPSA 65.12 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 16
Fraction sp³ C 0.17
Formula C₁₂H₁₃N₂O₂

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 65.1
  • −1 ≤ LogP ≤ 5 1.55
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 217.2
  • LogP ≤ 5 1.55
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 65.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN[C](Cc1c[nH]c2ccccc12)C(=O)O
InChI 
InChI=1S/C12H13N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,13-14H,6H2,1H3,(H,15,16)
InChIKey 
GNQUVTOZYMTLEO-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
IAC
Homolog
P0A111

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_0611.

PDB 18

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)