Ligand profile

ZINC2985405

Virtual-screening candidate from ZINC.

Bound to: KP13_04520 — 2-halobenzoate 1,2-dioxygenase large subunit

Via homolog UniProt P0A111 Formula C₁₆H₁₈O₃
Tanimoto 0.81
Mol. weight 258.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2985405
UniProt (similar protein)
P0A111
Tanimoto
0.810
Target protein
KP13_04520

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 258.32 Da
LogP (Crippen) 3.54
H-bond donors 0
H-bond acceptors 3
TPSA 27.69 Ų
Rotatable bonds 7
Aromatic rings 2 / 2
Heavy atoms 19
Fraction sp³ C 0.25
Formula C₁₆H₁₈O₃

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 27.7
  • −1 ≤ LogP ≤ 5 3.54
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 258.3
  • LogP ≤ 5 3.54
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 27.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOc1ccc(OCCOc2ccccc2)cc1
InChI 
InChI=1S/C16H18O3/c1-2-17-15-8-10-16(11-9-15)19-13-12-18-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3
InChIKey 
GNFAWRBZAZVUPI-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
16Q
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 KP13_04520.

PDB 20

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)