UCSF

ZINC00057733

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 14 Yes

CAS Numbers: 92-61-5 , [92-61-5]

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) 1.33 3.16 -12.54 1 4 0 60 192.17 1

Vendor Notes

Note Type Comments Provided By
biological_source Occurs widely in the plant world, for example, the root of Gelsemium sempervirens, Atropa belladonna, Convolvulus scammonia, Ipomoea orizabensis, Prunus serotina, Fabiana imbrica ZereneX Building Blocks
mechanism C (PKC) protein kinase inhibitor ZereneX Building Blocks
Mp [°C] 200 - 207 Acros Organics
MP 205-207o C Indofine
M.P 206-208 C Indofine
MP 207 TCI
Purity 95% Fluorochem
UniProt Database Links ANGS_PASSA; F6H1_ARATH; F6H2_ARATH; SCGT_TOBAC; UD11_HUMAN ChEBI
biological_use Antispasmodic IBScreen Bioactives
biological_use Antitumour agent IBScreen Bioactives IBScreen Bioactives
APPEARANCE Beige fine crystalline powder Indofine
mechanism C (PKC) protein kinase inhibitor IBScreen Bioactives
Notes Dye to detect active oxygen species during the oxidative burst Apollo Scientific Bioactives
Patent Database Links EP1568283; EP1726309; US2007184137; US2007218146 ChEBI
H phrase H319: Causes serious eye irritation Acros Organics
H phrase H319: Causes serious eye irritation; H335: May cause respiratory irritation; H315: Causes skin irritation Acros Organics
Therapy NO synthesis (inducible) inhibitor, anticoagulant SMDC MicroSource
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water Acros Organics
R phrase 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.; S37/39: Wear suitable gloves and eye/face protection. Acros Organics
SOLUBILITY Soluble in chloroform:methanol (9:1) Indofine
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80156-12-O HL-60 (Promyeloblast Leukemia Cells) (cluster #12 Of 12), Other Other 9500 0.50 Functional ≤ 10μM
Z80211-5-O LoVo (Colon Adenocarcinoma Cells) (cluster #5 Of 5), Other Other 7300 0.51 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 9500 0.50 Functional ≤ 10μM
Z80211 Z80211 LoVo (Colon Adenocarcinoma Cells) 7300 0.51 Functional ≤ 10μM

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