Ligand profile

ZINC18042331

Virtual-screening candidate from ZINC.

Bound to: KP13_05087 — Acetyl-CoA acetyltransferase

Via homolog UniProt P07097 Formula C₈H₁₈O₈
Tanimoto 0.55
Mol. weight 242.22 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC18042331
UniProt (similar protein)
P07097
Tanimoto
0.550
Target protein
KP13_05087

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 242.22 Da
LogP (Crippen) -4.86
H-bond donors 8
H-bond acceptors 8
TPSA 161.84 Ų
Rotatable bonds 7
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 1.00
Formula C₈H₁₈O₈

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 161.8
  • −1 ≤ LogP ≤ 5 -4.86
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 242.2
  • LogP ≤ 5 -4.86
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 161.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO
InChI 
InChI=1S/C8H18O8/c9-1-3(11)5(13)7(15)8(16)6(14)4(12)2-10/h3-16H,1-2H2/t3-,4+,5-,6+,7-,8+
InChIKey 
DRDSDQVQSRICML-FLMNKLAKSA-N

Provenance

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

Method
LigQ nearest_k
Query
DNO
Homolog
P07097

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_05087.

PDB 11

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)