Ligand profile

ZINC1902771

Virtual-screening candidate from ZINC.

Bound to: KP13_03421 — Glycerol kinase

Via homolog UniProt D3KVM3 Formula C₁₄H₁₆O₃
Tanimoto 0.77
Mol. weight 232.28 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1902771
UniProt (similar protein)
D3KVM3
Tanimoto
0.775
Target protein
KP13_03421

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 232.28 Da
LogP (Crippen) 3.15
H-bond donors 1
H-bond acceptors 3
TPSA 50.44 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.36
Formula C₁₄H₁₆O₃

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 50.4
  • −1 ≤ LogP ≤ 5 3.15
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 232.3
  • LogP ≤ 5 3.15
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 50.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCc1cc(=O)oc2c(C)c(O)ccc12
InChI 
InChI=1S/C14H16O3/c1-3-4-5-10-8-13(16)17-14-9(2)12(15)7-6-11(10)14/h6-8,15H,3-5H2,1-2H3
InChIKey 
MDWSJIOFAJKBJY-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
6Y0
Homolog
D3KVM3

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_03421.

PDB 13

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)