Ligand profile

ZINC4795357

Virtual-screening candidate from ZINC.

Bound to: KP13_04445 — Aryl-alcohol dehydrogenase

Via homolog UniProt P00325 Formula C₁₆H₃₀O
Tanimoto 0.73
Mol. weight 238.41 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4795357
UniProt (similar protein)
P00325
Tanimoto
0.733
Target protein
KP13_04445

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 238.41 Da
LogP (Crippen) 4.68
H-bond donors 1
H-bond acceptors 1
TPSA 20.23 Ų
Rotatable bonds 0
Aromatic rings 0 / 3
Heavy atoms 17
Fraction sp³ C 1.00
Formula C₁₆H₃₀O

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 20.2
  • −1 ≤ LogP ≤ 5 4.68
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 238.4
  • LogP ≤ 5 4.68
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 20.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O[C@@H]1CCCCCC2CCC(CCCC1)CC2
InChI 
InChI=1S/C16H30O/c17-16-8-3-1-2-6-14-10-12-15(13-11-14)7-4-5-9-16/h14-17H,1-13H2/t14?,15?,16-/m1/s1
InChIKey 
VZXGLQBADZJOLR-UYSNPLJNSA-N

Provenance

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

Method
LigQ nearest_k
Query
CXL
Homolog
P00325

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_04445.

PDB 7

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

Ligand PDB entry

ChEMBL 5

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)