Ligand profile

MTN

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

Bound to: KP13_05375 — Ferric enterobactin receptor

Via homolog PDB 3rgm UniProt P06129 Formula C₁₀H₁₈NO₃S₂
Mol. weight 264.39 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
MTN
PDB
3rgm
UniProt (similar protein)
P06129
Target protein
KP13_05375

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 264.39 Da
LogP (Crippen) 1.82
H-bond donors 0
H-bond acceptors 4
TPSA 57.28 Ų
Rotatable bonds 3
Aromatic rings 0 / 1
Heavy atoms 16
Fraction sp³ C 0.80
Formula C₁₀H₁₈NO₃S₂

Drug-likeness

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

Permeability proxy High

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 57.3
  • −1 ≤ LogP ≤ 5 1.82
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 264.4
  • LogP ≤ 5 1.82
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 57.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1(C=C(C(N1[O])(C)C)CSS(=O)(=O)C)C
InChI 
InChI=1S/C10H18NO3S2/c1-9(2)6-8(7-15-16(5,13)14)10(3,4)11(9)12/h6H,7H2,1-5H3
InChIKey 
BLSCGBLQCTWVPO-UHFFFAOYSA-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)