Ligand profile

8T2

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

Bound to: KP13_05375 — Ferric enterobactin receptor

Via homolog PDB 5nc4 UniProt Q05098 Formula C₃₁H₃₆N₄O₁₀
Mol. weight 624.65 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
8T2
PDB
5nc4
UniProt (similar protein)
Q05098
Target protein
KP13_05375

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 624.65 Da
LogP (Crippen) 1.95
H-bond donors 10
H-bond acceptors 10
TPSA 237.78 Ų
Rotatable bonds 15
Aromatic rings 3 / 3
Heavy atoms 45
Fraction sp³ C 0.29
Formula C₃₁H₃₆N₄O₁₀

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 237.8
  • −1 ≤ LogP ≤ 5 1.95
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 624.6
  • LogP ≤ 5 1.95
  • H-bond donors ≤ 5 10
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 237.8
PAINS Alert

Matches PAINS filter: catechol_A(92). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(c(c(c1)O)O)C(=O)NCCCC[C@@H](C(=O)NCCCCNC(=O)c2cccc(c2O)O)NC(=O)c3cccc(c3O)O
InChI 
InChI=1S/C31H36N4O10/c36-22-12-5-8-18(25(22)39)28(42)32-15-2-1-11-21(35-30(44)20-10-7-14-24(38)27(20)41)31(45)34-17-4-3-16-33-29(43)19-9-6-13-23(37)26(19)40/h5-10,12-14,21,36-41H,1-4,11,15-17H2,(H,32,42)(H,33,43)(H,34,45)(H,35,44)/t21-/m0/s1
InChIKey 
FRTUVWLJPRMTFC-NRFANRHFSA-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
PF00593

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_05375.

PDB 12

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)