Ligand profile

ZINC59498852

Virtual-screening candidate from ZINC.

Bound to: VK055_1235 — succinylglutamic semialdehyde dehydrogenase

Via homolog UniProt A1U5W8 Formula C₁₅H₃₁NO
Tanimoto 0.55
Mol. weight 241.42 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC59498852
UniProt (similar protein)
A1U5W8
Tanimoto
0.545
Target protein
VK055_1235

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 241.42 Da
LogP (Crippen) 4.43
H-bond donors 1
H-bond acceptors 1
TPSA 29.10 Ų
Rotatable bonds 14
Aromatic rings 0 / 0
Heavy atoms 17
Fraction sp³ C 0.93
Formula C₁₅H₃₁NO

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 29.1
  • −1 ≤ LogP ≤ 5 4.43
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 241.4
  • LogP ≤ 5 4.43
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Fail
  • Rotatable bonds ≤ 10 14
  • TPSA ≤ 140 Ų 29.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCCCNC=O
InChI 
InChI=1S/C15H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-15-17/h15H,2-14H2,1H3,(H,16,17)
InChIKey 
BWGZZKOXUZBURB-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
8YP
Homolog
A1U5W8

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_1235.

PDB 9

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

Ligand PDB entry

ZINC 25

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

Compound Similarity (Tanimoto)