Ligand profile

ZINC6378034

Virtual-screening candidate from ZINC.

Bound to: VK055_5135 — quinone oxidoreductase, YhdH/YhfP family protein

Via homolog UniProt Q9EQZ5 Formula C₂₃H₂₅ClN₂O₃
Tanimoto 0.72
Mol. weight 412.92 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC6378034
UniProt (similar protein)
Q9EQZ5
Tanimoto
0.719
Target protein
VK055_5135

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 412.92 Da
LogP (Crippen) 4.61
H-bond donors 1
H-bond acceptors 4
TPSA 60.33 Ų
Rotatable bonds 6
Aromatic rings 3 / 3
Heavy atoms 29
Fraction sp³ C 0.30
Formula C₂₃H₂₅ClN₂O₃

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 60.3
  • −1 ≤ LogP ≤ 5 4.61
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 412.9
  • LogP ≤ 5 4.61
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 60.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc2c(c1)c(CC(=O)NCC(C)C)c(C)n2C(=O)c1ccc(Cl)cc1
InChI 
InChI=1S/C23H25ClN2O3/c1-14(2)13-25-22(27)12-19-15(3)26(21-10-9-18(29-4)11-20(19)21)23(28)16-5-7-17(24)8-6-16/h5-11,14H,12-13H2,1-4H3,(H,25,27)
InChIKey 
JWUPAOCSOUUQNS-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
IMN
Homolog
Q9EQZ5

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_5135.

PDB 6

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)