Ligand profile

4W0

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_1359 — NADH dehydrogenase II

Via homolog PDB 5jwc UniProt Q8I302 Formula C₂₄H₁₇F₄NO₂
Mol. weight 427.40 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
4W0
PDB
5jwc
UniProt (similar protein)
Q8I302
Target protein
VK055_1359

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 427.40 Da
LogP (Crippen) 6.13
H-bond donors 1
H-bond acceptors 2
TPSA 42.09 Ų
Rotatable bonds 4
Aromatic rings 4 / 4
Heavy atoms 31
Fraction sp³ C 0.12
Formula C₂₄H₁₇F₄NO₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 42.1
  • −1 ≤ LogP ≤ 5 6.13
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 427.4
  • LogP ≤ 5 6.13
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 42.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1=C(Nc2cccc(c2C1=O)F)c3ccc(cc3)Cc4ccc(cc4)OC(F)(F)F
InChI 
InChI=1S/C24H17F4NO2/c1-14-22(29-20-4-2-3-19(25)21(20)23(14)30)17-9-5-15(6-10-17)13-16-7-11-18(12-8-16)31-24(26,27)28/h2-12H,13H2,1H3,(H,29,30)
InChIKey 
OPUNZJHITPCTFC-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF07992' 'PF22366

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 4

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 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)