Ligand profile

G3Z

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

Bound to: KP13_00051 — DNA gyrase subunit B

Via homolog PDB 5mmp UniProt P0AES7 Formula C₂₂H₂₀N₆O
Mol. weight 384.44 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
G3Z
PDB
5mmp
UniProt (similar protein)
P0AES7
Target protein
KP13_00051

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 384.44 Da
LogP (Crippen) 4.58
H-bond donors 3
H-bond acceptors 5
TPSA 91.83 Ų
Rotatable bonds 5
Aromatic rings 4 / 4
Heavy atoms 29
Fraction sp³ C 0.09
Formula C₂₂H₂₀N₆O

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 91.8
  • −1 ≤ LogP ≤ 5 4.58
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 384.4
  • LogP ≤ 5 4.58
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 91.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCNC(=O)Nc1cc2c(ccc(c2cn1)Nc3cccnc3)c4ccncc4
InChI 
InChI=1S/C22H20N6O/c1-2-25-22(29)28-21-12-18-17(15-7-10-23-11-8-15)5-6-20(19(18)14-26-21)27-16-4-3-9-24-13-16/h3-14,27H,2H2,1H3,(H2,25,26,28,29)
InChIKey 
PUJSFHKEPIXRAF-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Source
PDB
Binding sites
PF02518

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_00051.

PDB 87

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

Ligand PDB entry

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)