Ligand profile

ZINC57988534

Virtual-screening candidate from ZINC.

Bound to: KP13_05087 — Acetyl-CoA acetyltransferase

Via homolog UniProt P07097 Formula C₁₂H₂₄O₁₂
Tanimoto 0.60
Mol. weight 360.31 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC57988534
UniProt (similar protein)
P07097
Tanimoto
0.600
Target protein
KP13_05087

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 360.31 Da
LogP (Crippen) -6.60
H-bond donors 10
H-bond acceptors 12
TPSA 228.60 Ų
Rotatable bonds 12
Aromatic rings 0 / 0
Heavy atoms 24
Fraction sp³ C 0.92
Formula C₁₂H₂₄O₁₂

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 228.6
  • −1 ≤ LogP ≤ 5 -6.60
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 360.3
  • LogP ≤ 5 -6.60
  • H-bond donors ≤ 5 10
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 228.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C[C@H](O)[C@@H](O)[C@H](O[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)[C@H](O)CO
InChI 
InChI=1S/C12H24O12/c13-1-4(16)7(19)9(21)10(22)12(23)24-11(6(18)3-15)8(20)5(17)2-14/h2,4-13,15-23H,1,3H2/t4-,5+,6-,7+,8-,9+,10-,11-,12-/m1/s1
InChIKey 
PYUOYXPEAXAJQI-RROBTUQGSA-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)