Ligand profile

ZINC139839569

Virtual-screening candidate from ZINC.

Bound to: KP13_00321 — Nickel-binding periplasmic protein

Via homolog UniProt Q9AL82 Formula C₇H₁₃NO₄S
Tanimoto 0.59
Mol. weight 207.25 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC139839569
UniProt (similar protein)
Q9AL82
Tanimoto
0.591
Target protein
KP13_00321

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 207.25 Da
LogP (Crippen) -0.18
H-bond donors 2
H-bond acceptors 4
TPSA 77.84 Ų
Rotatable bonds 7
Aromatic rings 0 / 0
Heavy atoms 13
Fraction sp³ C 0.71
Formula C₇H₁₃NO₄S

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 77.8
  • −1 ≤ LogP ≤ 5 -0.18
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 207.3
  • LogP ≤ 5 -0.18
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 77.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CSCCN(CC(=O)O)CC(=O)O
InChI 
InChI=1S/C7H13NO4S/c1-13-3-2-8(4-6(9)10)5-7(11)12/h2-5H2,1H3,(H,9,10)(H,11,12)
InChIKey 
KAMMMODIQXXFMN-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
EDT
Homolog
Q9AL82

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_00321.

PDB 16

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)