Ligand profile

ZINC5759014

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00090 — GAF domain-containing protein

Via homolog UniProt Q9HJW5 Formula C₈H₁₇NO₃S
Tanimoto 0.58
Mol. weight 207.29 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5759014
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 207.29 Da
LogP (Crippen) 0.34
H-bond donors 2
H-bond acceptors 3
TPSA 80.39 Ų
Rotatable bonds 7
Aromatic rings 0 / 0
Heavy atoms 13
Fraction sp³ C 0.88
Formula C₈H₁₇NO₃S

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 80.4
  • −1 ≤ LogP ≤ 5 0.34
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 207.3
  • LogP ≤ 5 0.34
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 80.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCC[S@@](=O)CC[C@@H](N)C(=O)O
InChI 
InChI=1S/C8H17NO3S/c1-2-3-5-13(12)6-4-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)/t7-,13-/m1/s1
InChIKey 
KOGSTWSVCBVYHO-FUXBKTLASA-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)