Ligand profile

ZINC95080312

Virtual-screening candidate from ZINC.

Bound to: KP13_31623 — 2,3-dihydroxybenzoic acid decarboxylase

Via homolog UniProt Q8RJ47 Formula C₇H₆BrNO₄
Tanimoto 0.62
Mol. weight 248.03 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC95080312
UniProt (similar protein)
Q8RJ47
Tanimoto
0.622
Target protein
KP13_31623

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 248.03 Da
LogP (Crippen) 2.07
H-bond donors 1
H-bond acceptors 4
TPSA 72.60 Ų
Rotatable bonds 2
Aromatic rings 1 / 1
Heavy atoms 13
Fraction sp³ C 0.14
Formula C₇H₆BrNO₄

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 72.6
  • −1 ≤ LogP ≤ 5 2.07
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 248.0
  • LogP ≤ 5 2.07
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 72.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(Br)cc([N+](=O)[O-])c1O
InChI 
InChI=1S/C7H6BrNO4/c1-13-6-3-4(8)2-5(7(6)10)9(11)12/h2-3,10H,1H3
InChIKey 
RPYBYIOJISGHNI-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
1DF
Homolog
Q8RJ47

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_31623.

PDB 9

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)