Ligand profile

ZINC9212412

Virtual-screening candidate from ZINC.

Bound to: KP13_05087 — Acetyl-CoA acetyltransferase

Via homolog UniProt P07097 Formula C₇H₁₆O₇
Tanimoto 0.55
Mol. weight 212.20 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC9212412
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 212.20 Da
LogP (Crippen) -4.22
H-bond donors 7
H-bond acceptors 7
TPSA 141.61 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 1.00
Formula C₇H₁₆O₇

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 141.6
  • −1 ≤ LogP ≤ 5 -4.22
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 212.2
  • LogP ≤ 5 -4.22
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 141.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OC[C@H](O)[C@@H](O)C(O)[C@H](O)[C@@H](O)CO
InChI 
InChI=1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2/t3-,4-,5+,6+/m0/s1
InChIKey 
OXQKEKGBFMQTML-UNTFVMJOSA-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)