Ligand profile

ZINC308411998

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00090 — GAF domain-containing protein

Via homolog UniProt Q9HJW5 Formula C₉H₁₉NO₃S
Tanimoto 0.58
Mol. weight 221.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC308411998
UniProt (similar protein)
Q9HJW5
Tanimoto
0.581
Target protein
HT085_RS00090

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 221.32 Da
LogP (Crippen) 0.42
H-bond donors 1
H-bond acceptors 4
TPSA 69.39 Ų
Rotatable bonds 4
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.89
Formula C₉H₁₉NO₃S

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 69.4
  • −1 ≤ LogP ≤ 5 0.42
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 221.3
  • LogP ≤ 5 0.42
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 69.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[S@](=O)CC[C@H](N)C(=O)OC(C)(C)C
InChI 
InChI=1S/C9H19NO3S/c1-9(2,3)13-8(11)7(10)5-6-14(4)12/h7H,5-6,10H2,1-4H3/t7-,14-/m0/s1
InChIKey 
JBZIHHGKWJYDMF-WJWGPLDTSA-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)