Ligand profile

3R7

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

Bound to: KP13_00372 — Maltose-binding periplasmic protein

Via homolog PDB 4wmx UniProt P0AEX9 Formula C₁₅H₁₃NO₄S
Mol. weight 303.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
3R7
PDB
4wmx
UniProt (similar protein)
P0AEX9
Target protein
KP13_00372

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 303.34 Da
LogP (Crippen) 2.83
H-bond donors 2
H-bond acceptors 3
TPSA 83.47 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 21
Fraction sp³ C 0.00
Formula C₁₅H₁₃NO₄S

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 83.5
  • −1 ≤ LogP ≤ 5 2.83
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 303.3
  • LogP ≤ 5 2.83
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 83.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=Cc1ccc(c(c1)NS(=O)(=O)c2ccccc2)C(=O)O
InChI 
InChI=1S/C15H13NO4S/c1-2-11-8-9-13(15(17)18)14(10-11)16-21(19,20)12-6-4-3-5-7-12/h2-10,16H,1H2,(H,17,18)
InChIKey 
SWCRJSPSKPQDKL-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Source
PDB
Binding sites
PF00452

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_00372.

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)