UCSF

ZINC16051229

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 9th, 2008 13 No

Popular Name: 2-Amino-6-nitrobenzothiazole 2-Amino-6-nitrobenzothiazole

Find On: PubMed — Wikipedia — Google

CAS Numbers: 6285-57-0 , 83763-49-9 , [6285-57-0]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 1.91 3.92 -8 2 5 0 85 195.203 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 242 - 244 Enamine Building Blocks
MP 242...244 Enamine Building Blocks
MP 244 TCI
mp 247 - 249 MolMall (formerly Molecular Diversity Preservation International)
Mp [°C] 247 - 252 Acros Organics
Melting_Point 247-249? Alfa-Aesar
Melting_Point 247-249° Alfa-Aesar
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity 97% APIChem
H phrase H302: Harmful if swallowed Acros Organics
H phrase H302: Harmful if swallowed; H319: Causes serious eye irritation; H335: May cause respiratory irritation; H312: Harmful in contact with skin; H332: Harmful if inhaled; H315: Causes skin irritation Acros Organics
P phrase P302 + P352: IF ON SKIN: Wash with plenty of soap and water Acros Organics
P phrase P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/p Acros Organics
R phrase R20/21/22: Harmful by inhalation, in contact with skin and if swallowed. Acros Organics
R phrase R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection. Acros Organics
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PTR1-1-E Pteridine Reductase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.59 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PTR1_LEIMA Q01782 Pteridine Reductase 1, Leima 3000 0.59 Binding ≤ 10μM

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

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