Ligand profile

ZINC13544772

Virtual-screening candidate from ZINC.

Bound to: KP13_00081 — Acetolactate synthase isozyme 1 large subunit

Via homolog UniProt P17597 Formula C₄H₁₂O₇P₂
Tanimoto 0.65
Mol. weight 234.08 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13544772
UniProt (similar protein)
P17597
Tanimoto
0.652
Target protein
KP13_00081

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 234.08 Da
LogP (Crippen) 1.28
H-bond donors 2
H-bond acceptors 5
TPSA 102.29 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 13
Fraction sp³ C 1.00
Formula C₄H₁₂O₇P₂

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 102.3
  • −1 ≤ LogP ≤ 5 1.28
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 234.1
  • LogP ≤ 5 1.28
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 102.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOP(=O)(OCC)OP(=O)(O)O
InChI 
InChI=1S/C4H12O7P2/c1-3-9-13(8,10-4-2)11-12(5,6)7/h3-4H2,1-2H3,(H2,5,6,7)
InChIKey 
ROWFPZUWPXSMPA-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
P22
Homolog
P17597

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_00081.

PDB 22

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

Ligand PDB entry

ChEMBL 36

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

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)