Ligand profile

ZINC32011214

Virtual-screening candidate from ZINC.

Bound to: VK055_1359 — NADH dehydrogenase II

Via homolog UniProt Q8I302 Formula C₂₂H₃₇NO₃
Tanimoto 0.60
Mol. weight 363.54 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC32011214
UniProt (similar protein)
Q8I302
Tanimoto
0.600
Target protein
VK055_1359

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 363.54 Da
LogP (Crippen) 4.13
H-bond donors 0
H-bond acceptors 4
TPSA 30.93 Ų
Rotatable bonds 9
Aromatic rings 1 / 2
Heavy atoms 26
Fraction sp³ C 0.73
Formula C₂₂H₃₇NO₃

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 30.9
  • −1 ≤ LogP ≤ 5 4.13
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 363.5
  • LogP ≤ 5 4.13
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 30.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)CC(C)(C)c1ccc(OCCOCCN2CCOCC2)cc1
InChI 
InChI=1S/C22H37NO3/c1-21(2,3)18-22(4,5)19-6-8-20(9-7-19)26-17-16-25-15-12-23-10-13-24-14-11-23/h6-9H,10-18H2,1-5H3
InChIKey 
ULZWROJXYODGBG-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 VK055_1359.

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)