UCSF

ZINC16889962

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 10th, 2008 6 Yes

Popular Name: 3-Amino-1,2,4-triazole 3-Amino-1,2,4-triazole

Find On: PubMed — Wikipedia — Google

CAS Numbers: 3714-43-0 , 61-82-5 , 61825 , [61-82-5] , [65312-61-0]

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) -0.80 2.07 -6.8 3 4 0 68 84.082 0 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 147-153? Alfa-Aesar
Melting_Point 147-153° Alfa-Aesar
MP 148 - 150 Enamine Building Blocks
MP 148...150 Enamine Building Blocks
Mp [°C] 149 - 156 Acros Organics
MP 155 TCI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 96% Fluorochem
UniProt Database Links AB3C_ARATH; CAT1_NEUCR; CATA1_NICPL; CATA2_NICPL; CATA3_NICPL; CATA_DEIRA; CDKD1_ARATH; DUOX_DROME; EIF3E_SCHPO; NAC42_ARATH ChEBI
therap catalase inhibitor MicroSource Spectrum
PUBCHEM_PATENT_ID EP0000681A1; EP0004904A1; EP0014263A2; EP0018080A1; EP0018585A1; EP0019171A1; EP0019759A1; EP0019760A1; EP0020052A1; EP0021324A1; EP0023661A2; EP0024669A1; EP0024931A2; EP0024932A2; EP0025113A1; EP0026622A2; EP0027915A1; EP0027960A1; EP0028355A1; EP002931 IBM Patent Data
Patent Database Links EP0862860; EP1422218; EP1942125; GB2321455; US2001006962; US2003153544; US2003187007; US2004063677; US2004083560; US2005090508; US2005124635; US2005137216; US2005261314; US2005272749; US2007191488; US2007269467; US2008058208; US2008262000; WO2005030736; W ChEBI
PUBCHEM_PATENT_ID EP1051169A1; WO1999038508A1 IBM Patent Data
H phrase H373: May cause damage to organs through prolonged or repeated exposure Acros Organics
H phrase H373: May cause damage to organs through prolonged or repeated exposure; H411: Toxic to aquatic life with long lasting effects; H361d: Suspected of damaging the unborn child Acros Organics
P phrase P310: Immediately call a POISON CENTER or doctor/physician Acros Organics
P phrase P310: Immediately call a POISON CENTER or doctor/physician; P281: Use personal protective equipment as required; P304 + P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing; P260: Do not breathe dust/fume/g Acros Organics
R phrase R48/22: Harmful : danger of serious damage to health by prolonged exposure if swallowed. Acros Organics
R phrase R48/22: Harmful : danger of serious damage to health by prolonged exposure if swallowed.; R51/53: Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.; R63: Possible risk of harm to the unborn child. Acros Organics
S phrase S13: Keep away from food, drink and animal feedingstuffs. Acros Organics
S phrase S13: Keep away from food, drink and animal feedingstuffs.; S36/37: Wear suitable protective clothing and gloves.; S61: Avoid release to the environment. Refer to special instructions / safety data sheets. Acros Organics
Hazard XN: Harmful Acros Organics
Hazard XN: Harmful; N: Dangerous for the environment Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q7ZJM1-4-V Human Immunodeficiency Virus Type 1 Integrase (cluster #4 Of 6), Viral Viruses 170 1.58 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 170 1.58 Binding ≤ 1μM
Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 170 1.58 Binding ≤ 10μM

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

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