Ligand profile

ZINC69061

Virtual-screening candidate from ZINC.

Bound to: KP13_03634 — Maltose O-acetyltransferase

Via homolog UniProt P50870 Formula C₁₁H₈BrNO₂
Tanimoto 0.51
Mol. weight 266.09 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC69061
UniProt (similar protein)
P50870
Tanimoto
0.509
Target protein
KP13_03634

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 266.09 Da
LogP (Crippen) 3.00
H-bond donors 1
H-bond acceptors 2
TPSA 50.19 Ų
Rotatable bonds 1
Aromatic rings 2 / 2
Heavy atoms 15
Fraction sp³ C 0.09
Formula C₁₁H₈BrNO₂

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 50.2
  • −1 ≤ LogP ≤ 5 3.00
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 266.1
  • LogP ≤ 5 3.00
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 50.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(C(=O)O)c2cc(Br)ccc2n1
InChI 
InChI=1S/C11H8BrNO2/c1-6-4-9(11(14)15)8-5-7(12)2-3-10(8)13-6/h2-5H,1H3,(H,14,15)
InChIKey 
QOTNALKWUMJLPS-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
B2M
Homolog
P50870

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_03634.

PDB 6

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

Ligand PDB entry

ZINC 26

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

Compound Similarity (Tanimoto)