Ligand profile

AGW

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_05440 — Peptide transport periplasmic protein sapA

Via homolog PDB 4zed UniProt Q52012 Formula C₂₄H₃₅O₁₉P
Mol. weight 658.50 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
AGW
PDB
4zed
UniProt (similar protein)
Q52012
Target protein
KP13_05440

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 658.50 Da
LogP (Crippen) -4.95
H-bond donors 10
H-bond acceptors 18
TPSA 301.05 Ų
Rotatable bonds 11
Aromatic rings 1 / 4
Heavy atoms 44
Fraction sp³ C 0.71
Formula C₂₄H₃₅O₁₉P

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 301.1
  • −1 ≤ LogP ≤ 5 -4.95
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 658.5
  • LogP ≤ 5 -4.95
  • H-bond donors ≤ 5 10
  • H-bond acceptors ≤ 10 18
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 301.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(cc1)C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)O)O)O)CO)OP(=O)(O)O[C@@H]4[C@H]([C@H](CO[C@H]4O)O)O
InChI 
InChI=1S/C24H35O19P/c25-6-12-15(30)16(31)17(32)23(38-12)41-24(9-27)20(39-21(33)10-4-2-1-3-5-10)18(13(7-26)40-24)42-44(35,36)43-19-14(29)11(28)8-37-22(19)34/h1-5,11-20,22-23,25-32,34H,6-9H2,(H,35,36)/t11-,12+,13+,14-,15-,16+,17+,18+,19+,20-,22+,23+,24-/m0/s1
InChIKey 
LMASXRQPXQBKBC-GJRQBPJOSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00496

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_05440.

PDB 4

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)