Ligand profile

H4V

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_00081 — Acetolactate synthase isozyme 1 large subunit

Via homolog PDB 6deo UniProt A0A1D8PJF9 Formula C₁₄H₁₃IN₄O₆S
Mol. weight 492.25 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
H4V
PDB
6deo
UniProt (similar protein)
A0A1D8PJF9
Target protein
KP13_00081

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 492.25 Da
LogP (Crippen) 1.39
H-bond donors 2
H-bond acceptors 8
TPSA 136.58 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 26
Fraction sp³ C 0.14
Formula C₁₄H₁₃IN₄O₆S

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 136.6
  • −1 ≤ LogP ≤ 5 1.39
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 492.3
  • LogP ≤ 5 1.39
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 136.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)I
InChI 
InChI=1S/C14H13IN4O6S/c1-24-11-7-10(15)16-13(17-11)18-14(21)19-26(22,23)9-6-4-3-5-8(9)12(20)25-2/h3-7H,1-2H3,(H2,16,17,18,19,21)
InChIKey 
BVAUTKRGQQEKQM-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00205' 'PF02775' 'PF02776

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 21

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 50

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

Compound Similarity (Tanimoto)