Ligand profile

ZINC145838882

Virtual-screening candidate from ZINC.

Bound to: KP13_02898 — Acetoin:2,6-dichlorophenolindophenol oxidoreductase, alpha subunit

Via homolog UniProt Q5SLR4 Formula C₁₂H₂₄O₂
Tanimoto 0.58
Mol. weight 200.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC145838882
UniProt (similar protein)
Q5SLR4
Tanimoto
0.583
Target protein
KP13_02898

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 200.32 Da
LogP (Crippen) 3.70
H-bond donors 1
H-bond acceptors 1
TPSA 37.30 Ų
Rotatable bonds 8
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.92
Formula C₁₂H₂₄O₂

Drug-likeness

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

Permeability proxy High

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 37.3
  • −1 ≤ LogP ≤ 5 3.70
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 200.3
  • LogP ≤ 5 3.70
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 37.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)CCC[C@H](C)CCCC(=O)O
InChI 
InChI=1S/C12H24O2/c1-10(2)6-4-7-11(3)8-5-9-12(13)14/h10-11H,4-9H2,1-3H3,(H,13,14)/t11-/m0/s1
InChIKey 
ICYLGMMNRKAUJS-NSHDSACASA-N

Provenance

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

Method
LigQ nearest_k
Query
4MV
Homolog
Q5SLR4

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_02898.

PDB 7

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 16

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)