Ligand profile

ZINC39590917

Virtual-screening candidate from ZINC.

Bound to: KP13_31766 — cell division protein FtsY

Via homolog UniProt P10121 Formula C₇H₉BrN₂O
Tanimoto 0.78
Mol. weight 217.07 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC39590917
UniProt (similar protein)
P10121
Tanimoto
0.783
Target protein
KP13_31766

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 217.07 Da
LogP (Crippen) 1.62
H-bond donors 2
H-bond acceptors 3
TPSA 61.27 Ų
Rotatable bonds 1
Aromatic rings 1 / 1
Heavy atoms 11
Fraction sp³ C 0.14
Formula C₇H₉BrN₂O

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 61.3
  • −1 ≤ LogP ≤ 5 1.62
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 217.1
  • LogP ≤ 5 1.62
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 61.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(N)c(N)cc1Br
InChI 
InChI=1S/C7H9BrN2O/c1-11-7-3-6(10)5(9)2-4(7)8/h2-3H,9-10H2,1H3
InChIKey 
IJFZSEBJGGZXPN-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
GXY
Homolog
P10121

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_31766.

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)