Ligand profile

ZINC4784097

Virtual-screening candidate from ZINC.

Bound to: KP13_02899 — Acetoin:2,6-dichlorophenolindophenol oxidoreductase subunit beta

Via homolog UniProt Q5SLR3 Formula C₁₀H₁₉NO₃
Tanimoto 0.50
Mol. weight 201.27 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4784097
UniProt (similar protein)
Q5SLR3
Tanimoto
0.500
Target protein
KP13_02899

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 201.27 Da
LogP (Crippen) 1.40
H-bond donors 2
H-bond acceptors 2
TPSA 66.40 Ų
Rotatable bonds 7
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.80
Formula C₁₀H₁₉NO₃

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 66.4
  • −1 ≤ LogP ≤ 5 1.40
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 201.3
  • LogP ≤ 5 1.40
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 66.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)CCNC(=O)CCCC(=O)O
InChI 
InChI=1S/C10H19NO3/c1-8(2)6-7-11-9(12)4-3-5-10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14)
InChIKey 
XLHCRGDRDPCYCA-UHFFFAOYSA-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
Q5SLR3

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_02899.

PDB 8

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

Ligand PDB entry

ZINC 12

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

Compound Similarity (Tanimoto)