Ligand profile

ZINC13508374

Virtual-screening candidate from ZINC.

Bound to: KP13_00276 — Cellulose synthase catalytic subunit

Via homolog UniProt Q3J125 Formula C₁₄H₂₉NO₈P⁺
Tanimoto 0.71
Mol. weight 370.36 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13508374
UniProt (similar protein)
Q3J125
Tanimoto
0.708
Target protein
KP13_00276

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 370.36 Da
LogP (Crippen) 1.10
H-bond donors 1
H-bond acceptors 7
TPSA 108.36 Ų
Rotatable bonds 12
Aromatic rings 0 / 0
Heavy atoms 24
Fraction sp³ C 0.86
Formula C₁₄H₂₉NO₈P⁺

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 108.4
  • −1 ≤ LogP ≤ 5 1.10
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 370.4
  • LogP ≤ 5 1.10
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 108.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CC
InChI 
InChI=1S/C14H28NO8P/c1-6-13(16)20-10-12(23-14(17)7-2)11-22-24(18,19)21-9-8-15(3,4)5/h12H,6-11H2,1-5H3/p+1/t12-/m1/s1
InChIKey 
LMBVWVMURYPSQM-GFCCVEGCSA-O

Provenance

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

Method
LigQ nearest_k
Query
PLC
Homolog
Q3J125

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_00276.

PDB 4

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)