Ligand profile

ZINC1857724257

Virtual-screening candidate from ZINC.

Bound to: VK055_1359 — NADH dehydrogenase II

Via homolog UniProt P95160 Formula C₂₂H₃₂N₂O₂
Tanimoto 0.53
Mol. weight 356.51 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1857724257
UniProt (similar protein)
P95160
Tanimoto
0.529
Target protein
VK055_1359

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 356.51 Da
LogP (Crippen) 3.54
H-bond donors 0
H-bond acceptors 3
TPSA 32.78 Ų
Rotatable bonds 3
Aromatic rings 1 / 4
Heavy atoms 26
Fraction sp³ C 0.68
Formula C₂₂H₃₂N₂O₂

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 32.8
  • −1 ≤ LogP ≤ 5 3.54
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 356.5
  • LogP ≤ 5 3.54
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 32.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)[C@@H]1CO[C@@]23CCN(Cc4ccc(C(C)(C)C)cc4)[C@@H]2CC(=O)N13
InChI 
InChI=1S/C22H32N2O2/c1-15(2)18-14-26-22-10-11-23(19(22)12-20(25)24(18)22)13-16-6-8-17(9-7-16)21(3,4)5/h6-9,15,18-19H,10-14H2,1-5H3/t18-,19+,22-/m0/s1
InChIKey 
RTHASCSSJKZBIG-JQVVWYNYSA-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)