Ligand profile

ZINC34984414

Virtual-screening candidate from ZINC.

Bound to: KP13_01121 — UDP-N-acetylglucosamine 1-carboxyvinyltransferase

Via homolog UniProt P0A749 Formula C₇H₆BrNO₃
Tanimoto 0.68
Mol. weight 232.03 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC34984414
UniProt (similar protein)
P0A749
Tanimoto
0.676
Target protein
KP13_01121

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 232.03 Da
LogP (Crippen) 2.68
H-bond donors 0
H-bond acceptors 3
TPSA 56.28 Ų
Rotatable bonds 2
Aromatic rings 1 / 1
Heavy atoms 12
Fraction sp³ C 0.14
Formula C₇H₆BrNO₃

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 56.3
  • −1 ≤ LogP ≤ 5 2.68
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 232.0
  • LogP ≤ 5 2.68
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 56.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C/C(=C\c1ccc(Br)o1)[N+](=O)[O-]
InChI 
InChI=1S/C7H6BrNO3/c1-5(9(10)11)4-6-2-3-7(8)12-6/h2-4H,1H3/b5-4+
InChIKey 
NTCSJAIZGNPUBU-SNAWJCMRSA-N

Provenance

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

Method
LigQ sequence
Query
CHEMBL2335230
Homolog
P0A749

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_01121.

PDB 18

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

Ligand PDB entry

ChEMBL 6

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)