Ligand profile

ZINC1693494

Virtual-screening candidate from ZINC.

Bound to: KP13_04904 — NADH dehydrogenase

Via homolog UniProt Q8I302 Formula C₁₅H₂₄O
Tanimoto 0.59
Mol. weight 220.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1693494
UniProt (similar protein)
Q8I302
Tanimoto
0.588
Target protein
KP13_04904

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 220.36 Da
LogP (Crippen) 4.41
H-bond donors 0
H-bond acceptors 1
TPSA 9.23 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 16
Fraction sp³ C 0.60
Formula C₁₅H₂₄O

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 9.2
  • −1 ≤ LogP ≤ 5 4.41
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 220.4
  • LogP ≤ 5 4.41
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 9.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(C(C)(C)CC(C)(C)C)cc1
InChI 
InChI=1S/C15H24O/c1-14(2,3)11-15(4,5)12-7-9-13(16-6)10-8-12/h7-10H,11H2,1-6H3
InChIKey 
BFIGIIVGUAIVOL-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)