Binder profile

46B

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

Bound to: PA5508 — glutamine synthetase

Via homolog PDB 4acf UniProt P9WN39 C19H20BrN3O3
Mol. weight 418.29 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
46B
PDB
4acf
UniProt (similar protein)
P9WN39
Target protein
PA5508

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 418.29 Da
LogP (Crippen) 4.44
H-bond donors 2
H-bond acceptors 5
TPSA 75.86 Ų
Rotatable bonds 8
Aromatic rings 3 / 3
Heavy atoms 26
Fraction sp³ C 0.26
Formula C19H20BrN3O3

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.

Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 418.3
  • LogP ≤ 5 4.44
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 75.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCNc1c(nc2n1cc(cc2)Br)c3ccc(cc3)OCC(=O)O
InChI 
InChI=1S/C19H20BrN3O3/c1-2-3-10-21-19-18(22-16-9-6-14(20)11-23(16)19)13-4-7-15(8-5-13)26-12-17(24)25/h4-9,11,21H,2-3,10,12H2,1H3,(H,24,25)
InChIKey 
OZIYUZINTQIIAN-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2 search.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00120

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other binders for this protein

Quick navigation to other ligands bound to PA5508.

PDB 8

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)