Ligand profile

ZINC11959285

Virtual-screening candidate from ZINC.

Bound to: KP13_00082 — Acetolactate synthase isozyme 1 small subunit

Via homolog UniProt P0ADF8 Formula C₁₀H₂₀N₂O₂
Tanimoto 0.50
Mol. weight 200.28 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC11959285
UniProt (similar protein)
P0ADF8
Tanimoto
0.500
Target protein
KP13_00082

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 200.28 Da
LogP (Crippen) 0.22
H-bond donors 1
H-bond acceptors 3
TPSA 55.56 Ų
Rotatable bonds 3
Aromatic rings 0 / 1
Heavy atoms 14
Fraction sp³ C 0.90
Formula C₁₀H₂₀N₂O₂

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 55.6
  • −1 ≤ LogP ≤ 5 0.22
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 200.3
  • LogP ≤ 5 0.22
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 55.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC[C@@H](C)[C@H](N)C(=O)N1CCOCC1
InChI 
InChI=1S/C10H20N2O2/c1-3-8(2)9(11)10(13)12-4-6-14-7-5-12/h8-9H,3-7,11H2,1-2H3/t8-,9+/m1/s1
InChIKey 
LDQFIFFNZXKTIU-BDAKNGLRSA-N

Provenance

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

Method
LigQ sequence
Query
ILE
Homolog
P0ADF8

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_00082.

ZINC 49

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

Compound Similarity (Tanimoto)