Ligand profile

ZINC21952723

Virtual-screening candidate from ZINC.

Bound to: KP13_31527 — 3-(3-hydroxy-phenyl)propionate/3-hydroxycinnamic acid hydroxylase

Via homolog UniProt P15245 Formula C₁₃H₁₂O₂
Tanimoto 0.50
Mol. weight 200.24 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC21952723
UniProt (similar protein)
P15245
Tanimoto
0.500
Target protein
KP13_31527

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 200.24 Da
LogP (Crippen) 2.47
H-bond donors 2
H-bond acceptors 2
TPSA 40.46 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 15
Fraction sp³ C 0.08
Formula C₁₃H₁₂O₂

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 2.47
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 200.2
  • LogP ≤ 5 2.47
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 40.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Oc1ccc([C@H](O)c2ccccc2)cc1
InChI 
InChI=1S/C13H12O2/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,13-15H/t13-/m1/s1
InChIKey 
QATSOLLSVDVSAL-CYBMUJFWSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
IPH
Homolog
P15245

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_31527.

PDB 5

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 31

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)