Ligand profile

ZINC32153033

Virtual-screening candidate from ZINC.

Bound to: KP13_04441 — Protocatechuate 3,4-dioxygenase alpha chain

Via homolog UniProt P00436 Formula C₁₂H₈F₂O₂
Tanimoto 0.65
Mol. weight 222.19 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC32153033
UniProt (similar protein)
P00436
Tanimoto
0.650
Target protein
KP13_04441

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 222.19 Da
LogP (Crippen) 3.04
H-bond donors 2
H-bond acceptors 2
TPSA 40.46 Ų
Rotatable bonds 1
Aromatic rings 2 / 2
Heavy atoms 16
Fraction sp³ C 0.00
Formula C₁₂H₈F₂O₂

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 40.5
  • −1 ≤ LogP ≤ 5 3.04
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 222.2
  • LogP ≤ 5 3.04
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 40.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Oc1ccc(F)cc1-c1cc(F)ccc1O
InChI 
InChI=1S/C12H8F2O2/c13-7-1-3-11(15)9(5-7)10-6-8(14)2-4-12(10)16/h1-6,15-16H
InChIKey 
PGTVKPNXXXWFMX-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
3N8
Homolog
P00436

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_04441.

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)