Ligand profile

ZINC14630111

Virtual-screening candidate from ZINC.

Bound to: VK055_1359 — NADH dehydrogenase II

Via homolog UniProt Q8I302 Formula C₁₁H₁₇NO₃
Tanimoto 0.56
Mol. weight 211.26 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC14630111
UniProt (similar protein)
Q8I302
Tanimoto
0.556
Target protein
VK055_1359

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 211.26 Da
LogP (Crippen) 1.31
H-bond donors 1
H-bond acceptors 4
TPSA 53.71 Ų
Rotatable bonds 7
Aromatic rings 1 / 1
Heavy atoms 15
Fraction sp³ C 0.45
Formula C₁₁H₁₇NO₃

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 53.7
  • −1 ≤ LogP ≤ 5 1.31
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 211.3
  • LogP ≤ 5 1.31
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 53.7
PAINS Alert

Matches PAINS filter: anil_no_alk(40). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COCCOCCOc1ccc(N)cc1
InChI 
InChI=1S/C11H17NO3/c1-13-6-7-14-8-9-15-11-4-2-10(12)3-5-11/h2-5H,6-9,12H2,1H3
InChIKey 
IWXQVPLYQQTJTR-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)