Ligand profile

ZINC1857713799

Virtual-screening candidate from ZINC.

Bound to: VK055_1359 — NADH dehydrogenase II

Via homolog UniProt P95160 Formula C₂₀H₂₃F₃N₂O₃
Tanimoto 0.55
Mol. weight 396.41 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1857713799
UniProt (similar protein)
P95160
Tanimoto
0.549
Target protein
VK055_1359

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 396.41 Da
LogP (Crippen) 2.83
H-bond donors 0
H-bond acceptors 3
TPSA 49.85 Ų
Rotatable bonds 3
Aromatic rings 1 / 4
Heavy atoms 28
Fraction sp³ C 0.60
Formula C₂₀H₂₃F₃N₂O₃

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 49.9
  • −1 ≤ LogP ≤ 5 2.83
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 396.4
  • LogP ≤ 5 2.83
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 49.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)[C@@H]1CO[C@@]23CCN(C(=O)Cc4ccc(C(F)(F)F)cc4)[C@@H]2CC(=O)N13
InChI 
InChI=1S/C20H23F3N2O3/c1-12(2)15-11-28-19-7-8-24(16(19)10-18(27)25(15)19)17(26)9-13-3-5-14(6-4-13)20(21,22)23/h3-6,12,15-16H,7-11H2,1-2H3/t15-,16+,19-/m0/s1
InChIKey 
OFONCHNHIBBASY-FCEWJHQRSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL5201484
Homolog
P95160

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)