Ligand profile

ZINC113634215

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P15245 Formula C₁₈H₁₅NO
Tanimoto 0.53
Mol. weight 261.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC113634215
UniProt (similar protein)
P15245
Tanimoto
0.526
Target protein
KP13_31527

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 261.32 Da
LogP (Crippen) 4.86
H-bond donors 1
H-bond acceptors 2
TPSA 23.47 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 20
Fraction sp³ C 0.00
Formula C₁₈H₁₅NO

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 23.5
  • −1 ≤ LogP ≤ 5 4.86
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 261.3
  • LogP ≤ 5 4.86
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 23.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Oc1ccc(N(c2ccccc2)c2ccccc2)cc1
InChI 
InChI=1S/C18H15NO/c20-18-13-11-17(12-14-18)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,20H
InChIKey 
SZNBBGIZLQDSGC-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
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)