Ligand profile

ZINC13543394

Virtual-screening candidate from ZINC.

Bound to: KP13_03835 — Protein aegA

Via homolog UniProt P0AAJ3 Formula C₁₈H₃₄NO₁₀P
Tanimoto 0.59
Mol. weight 455.44 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13543394
UniProt (similar protein)
P0AAJ3
Tanimoto
0.588
Target protein
KP13_03835

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 455.44 Da
LogP (Crippen) 2.15
H-bond donors 3
H-bond acceptors 9
TPSA 171.68 Ų
Rotatable bonds 18
Aromatic rings 0 / 0
Heavy atoms 30
Fraction sp³ C 0.83
Formula C₁₈H₃₄NO₁₀P

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 171.7
  • −1 ≤ LogP ≤ 5 2.15
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 455.4
  • LogP ≤ 5 2.15
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 18
  • TPSA ≤ 140 Ų 171.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCC
InChI 
InChI=1S/C18H34NO10P/c1-3-5-7-9-16(20)26-11-14(29-17(21)10-8-6-4-2)12-27-30(24,25)28-13-15(19)18(22)23/h14-15H,3-13,19H2,1-2H3,(H,22,23)(H,24,25)/t14-,15+/m1/s1
InChIKey 
MIQYPPGTNIFAPO-CABCVRRESA-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)