Ligand profile

ZINC2383325708

Virtual-screening candidate from ZINC.

Bound to: VK055_0795 — NAD-dependent glycerol-3-phosphate dehydrogenasefamily protein

Via homolog UniProt D3Q3R0 Formula C₁₄H₃₁N
Tanimoto 0.59
Mol. weight 213.41 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2383325708
UniProt (similar protein)
D3Q3R0
Tanimoto
0.591
Target protein
VK055_0795

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 213.41 Da
LogP (Crippen) 4.36
H-bond donors 1
H-bond acceptors 1
TPSA 26.02 Ų
Rotatable bonds 10
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 1.00
Formula C₁₄H₃₁N

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 26.0
  • −1 ≤ LogP ≤ 5 4.36
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 213.4
  • LogP ≤ 5 4.36
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 26.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCC(CCCC)C[C@H](CC)CN
InChI 
InChI=1S/C14H31N/c1-4-7-9-14(10-8-5-2)11-13(6-3)12-15/h13-14H,4-12,15H2,1-3H3/t13-/m0/s1
InChIKey 
FKZLPOAYSYIMJT-ZDUSSCGKSA-N

Provenance

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

Method
LigQ nearest_k
Query
LW9
Homolog
D3Q3R0

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_0795.

PDB 10

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)