Ligand profile

ZINC4642766

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00090 — GAF domain-containing protein

Via homolog UniProt Q9HJW5 Formula C₄H₁₂NO₄PS
Tanimoto 0.50
Mol. weight 201.18 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4642766
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 201.18 Da
LogP (Crippen) -0.78
H-bond donors 3
H-bond acceptors 3
TPSA 100.62 Ų
Rotatable bonds 4
Aromatic rings 0 / 0
Heavy atoms 11
Fraction sp³ C 1.00
Formula C₄H₁₂NO₄PS

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 100.6
  • −1 ≤ LogP ≤ 5 -0.78
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 201.2
  • LogP ≤ 5 -0.78
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 100.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[S@@](=O)CC[C@@H](N)P(=O)(O)O
InChI 
InChI=1S/C4H12NO4PS/c1-11(9)3-2-4(5)10(6,7)8/h4H,2-3,5H2,1H3,(H2,6,7,8)/t4-,11+/m0/s1
InChIKey 
AQFDPNHHOMGWFQ-AQPAIEDISA-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)