Ligand profile

ZINC685938638

Virtual-screening candidate from ZINC.

Bound to: VK055_1359 — NADH dehydrogenase II

Via homolog UniProt Q8I302 Formula C₁₆H₁₂FNO
Tanimoto 0.60
Mol. weight 253.28 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC685938638
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 253.28 Da
LogP (Crippen) 3.64
H-bond donors 1
H-bond acceptors 1
TPSA 32.86 Ų
Rotatable bonds 1
Aromatic rings 3 / 3
Heavy atoms 19
Fraction sp³ C 0.06
Formula C₁₆H₁₂FNO

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 32.9
  • −1 ≤ LogP ≤ 5 3.64
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 253.3
  • LogP ≤ 5 3.64
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 32.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c(-c2ccccc2)[nH]c2cccc(F)c2c1=O
InChI 
InChI=1S/C16H12FNO/c1-10-15(11-6-3-2-4-7-11)18-13-9-5-8-12(17)14(13)16(10)19/h2-9H,1H3,(H,18,19)
InChIKey 
RBDXYDMKKFZGJZ-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
4W0
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)