Ligand profile

ZINC96518468

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00200 — glutamate-1-semialdehyde 2,1-aminomutase

Via homolog UniProt P24630 Formula C₉H₉Br₂NO₃S
Tanimoto 0.55
Mol. weight 371.05 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC96518468
UniProt (similar protein)
P24630
Tanimoto
0.545
Target protein
HT085_RS00200

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 371.05 Da
LogP (Crippen) 1.94
H-bond donors 1
H-bond acceptors 4
TPSA 77.23 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 16
Fraction sp³ C 0.22
Formula C₉H₉Br₂NO₃S

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 77.2
  • −1 ≤ LogP ≤ 5 1.94
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 371.1
  • LogP ≤ 5 1.94
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 77.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CS(=O)(=O)C(Br)(Br)C(=O)c1cccc(N)c1
InChI 
InChI=1S/C9H9Br2NO3S/c1-16(14,15)9(10,11)8(13)6-3-2-4-7(12)5-6/h2-5H,12H2,1H3
InChIKey 
RMJUUUCKVQCNGC-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
GAB
Homolog
P24630

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_RS00200.

PDB 6

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)