Ligand profile

ZINC64219373

Virtual-screening candidate from ZINC.

Bound to: KP13_00014 — Regulatory protein asnC

Via homolog UniProt Q9K0L9 Formula C₁₅H₂₉N₃O₄S₃
Tanimoto 0.58
Mol. weight 411.62 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC64219373
UniProt (similar protein)
Q9K0L9
Tanimoto
0.576
Target protein
KP13_00014

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 411.62 Da
LogP (Crippen) 0.63
H-bond donors 4
H-bond acceptors 7
TPSA 121.52 Ų
Rotatable bonds 14
Aromatic rings 0 / 0
Heavy atoms 25
Fraction sp³ C 0.80
Formula C₁₅H₂₉N₃O₄S₃

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 121.5
  • −1 ≤ LogP ≤ 5 0.63
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 411.6
  • LogP ≤ 5 0.63
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 14
  • TPSA ≤ 140 Ų 121.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CSCC[C@H](N)C(=O)N[C@@H](CCSC)C(=O)N[C@H](CCSC)C(=O)O
InChI 
InChI=1S/C15H29N3O4S3/c1-23-7-4-10(16)13(19)17-11(5-8-24-2)14(20)18-12(15(21)22)6-9-25-3/h10-12H,4-9,16H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)/t10-,11-,12+/m0/s1
InChIKey 
VWWGEKCAPBMIFE-SDDRHHMPSA-N

Provenance

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

Method
LigQ nearest_k
Query
MET
Homolog
Q9K0L9

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_00014.

PDB 1

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)