Ligand profile

1MS

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

Bound to: KP13_00081 — Acetolactate synthase isozyme 1 large subunit

Via homolog PDB 3e9y UniProt P17597 Formula C₁₂H₁₁N₅O₅S
Mol. weight 337.32 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
1MS
PDB
3e9y
UniProt (similar protein)
P17597
Target protein
KP13_00081

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 337.32 Da
LogP (Crippen) 1.20
H-bond donors 2
H-bond acceptors 7
TPSA 144.19 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 23
Fraction sp³ C 0.08
Formula C₁₂H₁₁N₅O₅S

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 144.2
  • −1 ≤ LogP ≤ 5 1.20
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 337.3
  • LogP ≤ 5 1.20
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 144.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccnc(n1)NC(=O)NS(=O)(=O)c2ccccc2[N+](=O)[O-]
InChI 
InChI=1S/C12H11N5O5S/c1-8-6-7-13-11(14-8)15-12(18)16-23(21,22)10-5-3-2-4-9(10)17(19)20/h2-7H,1H3,(H2,13,14,15,16,18)
InChIKey 
DPIRXVCCFDCYGI-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)