Ligand profile

ZINC113364024

Virtual-screening candidate from ZINC.

Bound to: VK055_2512 — L-ribulokinase

Via homolog UniProt Q9KBQ3 Formula C₁₉H₃₈O₄
Tanimoto 0.50
Mol. weight 330.51 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC113364024
UniProt (similar protein)
Q9KBQ3
Tanimoto
0.500
Target protein
VK055_2512

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 330.51 Da
LogP (Crippen) 3.75
H-bond donors 3
H-bond acceptors 4
TPSA 77.76 Ų
Rotatable bonds 17
Aromatic rings 0 / 0
Heavy atoms 23
Fraction sp³ C 0.95
Formula C₁₉H₃₈O₄

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 77.8
  • −1 ≤ LogP ≤ 5 3.75
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 330.5
  • LogP ≤ 5 3.75
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 17
  • TPSA ≤ 140 Ų 77.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCCCCC(=O)[C@@H](O)[C@H](O)CO
InChI 
InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(21)19(23)18(22)16-20/h18-20,22-23H,2-16H2,1H3/t18-,19-/m1/s1
InChIKey 
JDDQUGLCHBTOIL-RTBURBONSA-N

Provenance

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

Method
LigQ nearest_k
Query
QDK
Homolog
Q9KBQ3

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_2512.

PDB 3

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

Ligand PDB entry

ZINC 23

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

Compound Similarity (Tanimoto)