Ligand profile

ZINC137999083

Virtual-screening candidate from ZINC.

Bound to: KP13_03835 — Protein aegA

Via homolog UniProt P0AAJ3 Formula C₂₀H₄₁O₇P
Tanimoto 0.62
Mol. weight 424.52 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC137999083
UniProt (similar protein)
P0AAJ3
Tanimoto
0.622
Target protein
KP13_03835

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 424.52 Da
LogP (Crippen) 4.87
H-bond donors 3
H-bond acceptors 5
TPSA 113.29 Ų
Rotatable bonds 20
Aromatic rings 0 / 0
Heavy atoms 28
Fraction sp³ C 0.95
Formula C₂₀H₄₁O₇P

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 113.3
  • −1 ≤ LogP ≤ 5 4.87
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 424.5
  • LogP ≤ 5 4.87
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 20
  • TPSA ≤ 140 Ų 113.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COP(=O)(O)O
InChI 
InChI=1S/C20H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(22)26-17-19(21)18-27-28(23,24)25/h19,21H,2-18H2,1H3,(H2,23,24,25)/t19-/m0/s1
InChIKey 
AXKVUJMUBAXXKG-IBGZPJMESA-N

Provenance

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

Method
LigQ nearest_k
Query
CDL
Homolog
P0AAJ3

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_03835.

PDB 8

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)