Ligand profile

ZINC1720128

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00090 — GAF domain-containing protein

Via homolog UniProt Q9HJW5 Formula C₉H₁₈N₂O₄
Tanimoto 0.50
Mol. weight 218.25 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1720128
UniProt (similar protein)
Q9HJW5
Tanimoto
0.500
Target protein
HT085_RS00090

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 218.25 Da
LogP (Crippen) -0.24
H-bond donors 4
H-bond acceptors 4
TPSA 126.64 Ų
Rotatable bonds 8
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 0.78
Formula C₉H₁₈N₂O₄

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 126.6
  • −1 ≤ LogP ≤ 5 -0.24
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 218.3
  • LogP ≤ 5 -0.24
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 126.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@@H](CCCCC[C@@H](N)C(=O)O)C(=O)O
InChI 
InChI=1S/C9H18N2O4/c10-6(8(12)13)4-2-1-3-5-7(11)9(14)15/h6-7H,1-5,10-11H2,(H,12,13)(H,14,15)/t6-,7+
InChIKey 
CZBYDJTWLGVCEV-KNVOCYPGSA-N

Provenance

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

Method
LigQ nearest_k
Query
SME
Homolog
Q9HJW5

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_RS00090.

PDB 1

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

Ligand PDB entry

ZINC 22

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

Compound Similarity (Tanimoto)