Ligand profile

ZINC1857717617

Virtual-screening candidate from ZINC.

Bound to: VK055_1359 — NADH dehydrogenase II

Via homolog UniProt P95160 Formula C₁₉H₂₃F₃N₂O₃
Tanimoto 0.53
Mol. weight 384.40 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1857717617
UniProt (similar protein)
P95160
Tanimoto
0.526
Target protein
VK055_1359

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 384.40 Da
LogP (Crippen) 3.14
H-bond donors 0
H-bond acceptors 4
TPSA 42.01 Ų
Rotatable bonds 4
Aromatic rings 1 / 4
Heavy atoms 27
Fraction sp³ C 0.63
Formula C₁₉H₂₃F₃N₂O₃

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 42.0
  • −1 ≤ LogP ≤ 5 3.14
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 384.4
  • LogP ≤ 5 3.14
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 42.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)[C@@H]1CO[C@@]23CCN(Cc4cccc(OC(F)(F)F)c4)[C@@H]2CC(=O)N13
InChI 
InChI=1S/C19H23F3N2O3/c1-12(2)15-11-26-18-6-7-23(16(18)9-17(25)24(15)18)10-13-4-3-5-14(8-13)27-19(20,21)22/h3-5,8,12,15-16H,6-7,9-11H2,1-2H3/t15-,16+,18-/m0/s1
InChIKey 
QDWQVXBOSXVJKE-JZXOWHBKSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL5186518
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)