Ligand profile

ZINC64844

Virtual-screening candidate from ZINC.

Bound to: KP13_04904 — NADH dehydrogenase

Via homolog UniProt Q8I302 Formula C₁₆H₂₄O₃
Tanimoto 0.56
Mol. weight 264.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC64844
UniProt (similar protein)
Q8I302
Tanimoto
0.564
Target protein
KP13_04904

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 264.36 Da
LogP (Crippen) 3.86
H-bond donors 1
H-bond acceptors 2
TPSA 46.53 Ų
Rotatable bonds 5
Aromatic rings 1 / 1
Heavy atoms 19
Fraction sp³ C 0.56
Formula C₁₆H₂₄O₃

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 46.5
  • −1 ≤ LogP ≤ 5 3.86
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 264.4
  • LogP ≤ 5 3.86
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 46.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)CC(C)(C)c1ccc(OCC(=O)O)cc1
InChI 
InChI=1S/C16H24O3/c1-15(2,3)11-16(4,5)12-6-8-13(9-7-12)19-10-14(17)18/h6-9H,10-11H2,1-5H3,(H,17,18)
InChIKey 
GPLFPJQMVKFQMK-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
TRT
Homolog
Q8I302

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_04904.

PDB 5

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

Ligand PDB entry

ChEMBL 6

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)