UCSF

ZINC01509875

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 20th, 2004 12 No

Popular Name: 4-NITRO-2,1,3-BENZOTHIADIAZOLE 4-NITRO-2,1,3-BENZOTHIADIAZOLE

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CAS Numbers: 6583-06-8 , [6583-06-8]

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.94 3.35 -12.83 0 5 0 72 181.176 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 109 TCI
MP 198 - 200 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
MP 97 - 99 Enamine Building Blocks
MP 97...99 Enamine Building Blocks
PUBCHEM_PATENT_ID US4659862; US4743690; US4912220; US5164499 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRXR2-1-E Thioredoxin Reductase 2, Mitochondrial (cluster #1 Of 1), Eukaryotic Eukaryotes 650 0.72 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 2900 0.65 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRXR2_PLAF7 P61076 Thioredoxin Reductase, Plaf7 1000 0.70 Binding ≤ 1μM
TRXR2_PLAF7 P61076 Thioredoxin Reductase, Plaf7 1000 0.70 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 2900 0.65 Functional ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.