Ligand profile

GGB

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

Bound to: HT085_RS00130 — amino-acid N-acetyltransferase

Via homolog PDB 7nlp UniProt P9WQ01 Formula C₅H₁₂N₄O₃
Mol. weight 176.18 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
GGB
PDB
7nlp
UniProt (similar protein)
P9WQ01
Target protein
HT085_RS00130

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 176.18 Da
LogP (Crippen) -1.80
H-bond donors 5
H-bond acceptors 4
TPSA 134.45 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 12
Fraction sp³ C 0.60
Formula C₅H₁₂N₄O₃

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 134.5
  • −1 ≤ LogP ≤ 5 -1.80
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 176.2
  • LogP ≤ 5 -1.80
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 134.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
[H]/N=C(\N)/NOCC[C@@H](C(=O)O)N
InChI 
InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1
InChIKey 
FSBIGDSBMBYOPN-VKHMYHEASA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00696

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to HT085_RS00130.

PDB 19

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)