Ligand profile

ZINC100292624

Virtual-screening candidate from ZINC.

Bound to: KP13_03430 — Choline dehydrogenase

Via homolog UniProt A0A248QE08 Formula C₁₈H₃₂O₆
Tanimoto 0.71
Mol. weight 344.45 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100292624
UniProt (similar protein)
A0A248QE08
Tanimoto
0.708
Target protein
KP13_03430

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 344.45 Da
LogP (Crippen) 2.63
H-bond donors 3
H-bond acceptors 5
TPSA 111.90 Ų
Rotatable bonds 16
Aromatic rings 0 / 0
Heavy atoms 24
Fraction sp³ C 0.83
Formula C₁₈H₃₂O₆

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 111.9
  • −1 ≤ LogP ≤ 5 2.63
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 344.4
  • LogP ≤ 5 2.63
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 111.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCC(=O)[C@@H](O)[C@H](O)C(=O)CCCCCCCC(=O)O
InChI 
InChI=1S/C18H32O6/c1-2-3-4-8-11-14(19)17(23)18(24)15(20)12-9-6-5-7-10-13-16(21)22/h17-18,23-24H,2-13H2,1H3,(H,21,22)/t17-,18-/m1/s1
InChIKey 
IRZYIHBNGIWTAY-QZTJIDSGSA-N

Provenance

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

Method
LigQ nearest_k
Query
PLM
Homolog
A0A248QE08

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_03430.

PDB 7

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)