Ligand profile

ZINC11961470

Virtual-screening candidate from ZINC.

Bound to: KP13_00397 — Lytic transglycosylase protein

Via homolog UniProt Q9HXN1 Formula C₁₁H₂₄N₂O
Tanimoto 0.50
Mol. weight 200.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC11961470
UniProt (similar protein)
Q9HXN1
Tanimoto
0.500
Target protein
KP13_00397

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 200.33 Da
LogP (Crippen) 1.52
H-bond donors 2
H-bond acceptors 2
TPSA 55.12 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.91
Formula C₁₁H₂₄N₂O

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 55.1
  • −1 ≤ LogP ≤ 5 1.52
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 200.3
  • LogP ≤ 5 1.52
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 55.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)CCNC(=O)[C@@H](N)CC(C)C
InChI 
InChI=1S/C11H24N2O/c1-8(2)5-6-13-11(14)10(12)7-9(3)4/h8-10H,5-7,12H2,1-4H3,(H,13,14)/t10-/m0/s1
InChIKey 
HCDLAJHOIWLVLK-JTQLQIEISA-N

Provenance

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

Method
LigQ nearest_k
Query
LEU
Homolog
Q9HXN1

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_00397.

PDB 3

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

Ligand PDB entry

ZINC 48

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

Compound Similarity (Tanimoto)