Ligand profile

ZINC2382315554

Virtual-screening candidate from ZINC.

Bound to: KP13_05087 — Acetyl-CoA acetyltransferase

Via homolog UniProt P07097 Formula C₁₁H₂₁NO₉
Tanimoto 0.56
Mol. weight 311.29 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2382315554
UniProt (similar protein)
P07097
Tanimoto
0.556
Target protein
KP13_05087

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 311.29 Da
LogP (Crippen) -5.37
H-bond donors 8
H-bond acceptors 10
TPSA 201.77 Ų
Rotatable bonds 10
Aromatic rings 0 / 0
Heavy atoms 21
Fraction sp³ C 0.82
Formula C₁₁H₂₁NO₉

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 201.8
  • −1 ≤ LogP ≤ 5 -5.37
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 311.3
  • LogP ≤ 5 -5.37
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 201.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@@H](C=O)[C@@H](O)[C@H](O)[C@@H](O)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)C=O
InChI 
InChI=1S/C11H21NO9/c12-4(2-13)8(18)9(19)5(15)1-6(16)10(20)11(21)7(17)3-14/h2-11,15-21H,1,12H2/t4-,5-,6-,7+,8+,9+,10-,11+/m0/s1
InChIKey 
WYCVCBXIFGHWMA-JHYMKVEASA-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)