Ligand profile

ZINC35414218

Virtual-screening candidate from ZINC.

Bound to: KP13_32162 — p-hydroxybenzoate hydroxylase

Via homolog UniProt P00438 Formula C₁₇H₁₈O₄
Tanimoto 0.65
Mol. weight 286.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC35414218
UniProt (similar protein)
P00438
Tanimoto
0.650
Target protein
KP13_32162

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 286.33 Da
LogP (Crippen) 3.75
H-bond donors 1
H-bond acceptors 3
TPSA 55.76 Ų
Rotatable bonds 7
Aromatic rings 2 / 2
Heavy atoms 21
Fraction sp³ C 0.24
Formula C₁₇H₁₈O₄

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 55.8
  • −1 ≤ LogP ≤ 5 3.75
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 286.3
  • LogP ≤ 5 3.75
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 55.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCOc1ccc(C(=O)O)c(OCc2ccccc2)c1
InChI 
InChI=1S/C17H18O4/c1-2-10-20-14-8-9-15(17(18)19)16(11-14)21-12-13-6-4-3-5-7-13/h3-9,11H,2,10,12H2,1H3,(H,18,19)
InChIKey 
ITOIQHPSDKKREF-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
CHEMBL130259
Homolog
P00438

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_32162.

PDB 11

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

Ligand PDB entry

ChEMBL 1

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)