Ligand profile

ZINC1857731857

Virtual-screening candidate from ZINC.

Bound to: VK055_1359 — NADH dehydrogenase II

Via homolog UniProt P95160 Formula C₁₈H₂₀F₃N₃O₃
Tanimoto 0.54
Mol. weight 383.37 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1857731857
UniProt (similar protein)
P95160
Tanimoto
0.539
Target protein
VK055_1359

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 383.37 Da
LogP (Crippen) 2.30
H-bond donors 0
H-bond acceptors 4
TPSA 62.74 Ų
Rotatable bonds 2
Aromatic rings 1 / 4
Heavy atoms 27
Fraction sp³ C 0.61
Formula C₁₈H₂₀F₃N₃O₃

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 62.7
  • −1 ≤ LogP ≤ 5 2.30
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 383.4
  • LogP ≤ 5 2.30
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 62.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)[C@@H]1CO[C@@]23CCN(C(=O)c4ccc(C(F)(F)F)nc4)[C@@H]2CC(=O)N13
InChI 
InChI=1S/C18H20F3N3O3/c1-10(2)12-9-27-17-5-6-23(14(17)7-15(25)24(12)17)16(26)11-3-4-13(22-8-11)18(19,20)21/h3-4,8,10,12,14H,5-7,9H2,1-2H3/t12-,14+,17-/m0/s1
InChIKey 
RLFFTNDQWWEAFR-QEORTHHSSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL5202255
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)