UCSF

ZINC03977785

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 28th, 2005 26 Yes

Popular Name: Rauwolscine hydrochloride Rauwolscine hydrochloride

Find On: PubMed — Wikipedia — Google

CAS Numbers: 6211-32-1 , 65-19-0 , [131-03-3]

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) 3.22 8.58 -44.4 3 5 1 67 355.458 2 ↓
Hi High (pH 8-9.5) 3.22 6.89 -8.62 2 5 0 66 354.45 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 270-280°C Indofine
therap alpha2 adrenergic antagonist MicroSource Spectrum
Therapy alpha2 Adrenoceptor antagonist SMDC MicroSource
Patent Database Links EP1762236; US2002061879; US2002143007; US2005065161; US2005187222; US2007190023; US2007232698; US2007238762; US2008280919; WO2007087367 ChEBI
UniProt Database Links OAR1_LYMST; OAR2_LYMST ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 4400 0.29 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 5 0.45 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.45 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3 0.46 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 53 0.39 Binding ≤ 10μM
ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 53 0.39 Binding ≤ 10μM
CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 40 0.40 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 6300 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104304 Z104304 Adrenergic Receptor Alpha-1 450 0.34 Binding ≤ 1μM
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 940 0.32 Binding ≤ 1μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 0.6 0.50 Binding ≤ 1μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 3.5 0.46 Binding ≤ 1μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 35 0.40 Binding ≤ 1μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 0.4 0.51 Binding ≤ 1μM
ADA2A_BOVIN Q28838 Alpha-2a Adrenergic Receptor, Bovin 18 0.42 Binding ≤ 1μM
ADA2A_MOUSE Q01338 Alpha-2a Adrenergic Receptor, Mouse 0.8 0.49 Binding ≤ 1μM
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 0.1 0.54 Binding ≤ 1μM
ADA2B_MOUSE P30545 Alpha-2b Adrenergic Receptor, Mouse 0.8 0.49 Binding ≤ 1μM
ADA2B_BOVIN O77700 Alpha-2b Adrenergic Receptor, Bovin 18 0.42 Binding ≤ 1μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 0.4 0.51 Binding ≤ 1μM
ADA2B_HUMAN P18089 Alpha-2b Adrenergic Receptor, Human 0.1 0.54 Binding ≤ 1μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 0.4 0.51 Binding ≤ 1μM
ADA2C_HUMAN P18825 Alpha-2c Adrenergic Receptor, Human 0.1 0.54 Binding ≤ 1μM
ADA2C_MOUSE Q01337 Alpha-2c Adrenergic Receptor, Mouse 0.8 0.49 Binding ≤ 1μM
CAC1C_RAT P22002 Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Rat 40 0.40 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 450 0.34 Binding ≤ 10μM
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 940 0.32 Binding ≤ 10μM
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 4400 0.29 Binding ≤ 10μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 0.6 0.50 Binding ≤ 10μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 1320 0.32 Binding ≤ 10μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 35 0.40 Binding ≤ 10μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 0.4 0.51 Binding ≤ 10μM
ADA2A_BOVIN Q28838 Alpha-2a Adrenergic Receptor, Bovin 18 0.42 Binding ≤ 10μM
ADA2A_MOUSE Q01338 Alpha-2a Adrenergic Receptor, Mouse 0.8 0.49 Binding ≤ 10μM
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 0.1 0.54 Binding ≤ 10μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 0.4 0.51 Binding ≤ 10μM
ADA2B_HUMAN P18089 Alpha-2b Adrenergic Receptor, Human 0.1 0.54 Binding ≤ 10μM
ADA2B_MOUSE P30545 Alpha-2b Adrenergic Receptor, Mouse 0.8 0.49 Binding ≤ 10μM
ADA2B_BOVIN O77700 Alpha-2b Adrenergic Receptor, Bovin 18 0.42 Binding ≤ 10μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 0.4 0.51 Binding ≤ 10μM
ADA2C_HUMAN P18825 Alpha-2c Adrenergic Receptor, Human 0.1 0.54 Binding ≤ 10μM
ADA2C_MOUSE Q01337 Alpha-2c Adrenergic Receptor, Mouse 0.8 0.49 Binding ≤ 10μM
CAC1C_RAT P22002 Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Rat 40 0.40 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenaline signalling through Alpha-2 adrenergic receptor
Adrenaline,noradrenaline inhibits insulin secretion
Adrenoceptors
G alpha (12/13) signalling events
G alpha (i) signalling events
G alpha (q) signalling events
G alpha (z) signalling events

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