Ligand profile

SSC

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

Bound to: KP13_31943 — Asparagine synthetase B glutamine-hydrolyzing

Via homolog PDB 1q19 UniProt Q9XB61 Formula C₇H₁₁NO₄
Mol. weight 173.17 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
SSC
PDB
1q19
UniProt (similar protein)
Q9XB61
Target protein
KP13_31943

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 173.17 Da
LogP (Crippen) -0.33
H-bond donors 3
H-bond acceptors 3
TPSA 86.63 Ų
Rotatable bonds 3
Aromatic rings 0 / 1
Heavy atoms 12
Fraction sp³ C 0.71
Formula C₇H₁₁NO₄

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 86.6
  • −1 ≤ LogP ≤ 5 -0.33
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 173.2
  • LogP ≤ 5 -0.33
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 86.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1C[C@H](N[C@@H]1CC(=O)O)C(=O)O
InChI 
InChI=1S/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/t4-,5-/m0/s1
InChIKey 
LIZWYFXJOOUDNV-WHFBIAKZSA-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
PF00733

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_31943.

PDB 7

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

Ligand PDB entry

ChEMBL 4

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)