Ligand profile

ZINC34961834

Virtual-screening candidate from ZINC.

Bound to: KP13_00140 — Zinc-type alcohol dehydrogenase-like protein

Via homolog UniProt Q9SV68 Formula C₁₈H₃₀O₃
Tanimoto 0.60
Mol. weight 294.43 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC34961834
UniProt (similar protein)
Q9SV68
Tanimoto
0.595
Target protein
KP13_00140

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 294.43 Da
LogP (Crippen) 4.63
H-bond donors 2
H-bond acceptors 2
TPSA 57.53 Ų
Rotatable bonds 13
Aromatic rings 0 / 0
Heavy atoms 21
Fraction sp³ C 0.61
Formula C₁₈H₃₀O₃

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 57.5
  • −1 ≤ LogP ≤ 5 4.63
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 294.4
  • LogP ≤ 5 4.63
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 57.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC/C=C\C[C@H](O)/C=C/C=C\CCCCCCCC(=O)O
InChI 
InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+/t17-/m0/s1
InChIKey 
KLLGGGQNRTVBSU-FQSPHKRJSA-N

Provenance

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

Method
LigQ nearest_k
Query
KZH
Homolog
Q9SV68

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_00140.

PDB 9

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)