Ligand profile

ZINC65742970

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q9SV68 Formula C₁₈H₃₀O₄
Tanimoto 0.57
Mol. weight 310.43 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC65742970
UniProt (similar protein)
Q9SV68
Tanimoto
0.575
Target protein
KP13_00140

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 310.43 Da
LogP (Crippen) 4.04
H-bond donors 2
H-bond acceptors 3
TPSA 74.60 Ų
Rotatable bonds 15
Aromatic rings 0 / 0
Heavy atoms 22
Fraction sp³ C 0.67
Formula C₁₈H₃₀O₄

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 74.6
  • −1 ≤ LogP ≤ 5 4.04
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 310.4
  • LogP ≤ 5 4.04
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 74.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCCC(=O)/C=C/C=C\CCCCCCCCCO
InChI 
InChI=1S/C18H30O4/c19-16-11-9-7-5-3-1-2-4-6-8-10-13-17(20)14-12-15-18(21)22/h6,8,10,13,19H,1-5,7,9,11-12,14-16H2,(H,21,22)/b8-6-,13-10+
InChIKey 
WUMXVBSMANMBJK-WLPHGBIISA-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)