UCSF

ZINC00000802

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 30th, 2005 25 No

Popular Name: AQ-110 AQ-110

Find On: PubMed — Wikipedia — Google

CAS Numbers: 18559-59-6 , 30418-38-3

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) 2.12 -2.75 -54.23 4 6 1 84 346.403 5 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0190449A1; EP0245960A2; EP0245960B1; EP0481671A1; EP0525973A2; EP0525973A3; EP0595557A1; EP0666846A1; EP0737066A1; EP0757558A1; EP0911039A2; EP0934341A1; EP0937460A2; EP1021204A2; US4016100; US4678853; US4778673; US4851537; US5229381; US5348953; US54460 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA1A-3-E Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
ADA2A-3-E Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
ADA2C-3-E Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
ADRB1-1-E Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.39 Binding ≤ 10μM
ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.39 Binding ≤ 10μM
ADRB3-1-E Beta-3 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.39 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 5000 0.30 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 5000 0.30 Binding ≤ 10μM
DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 5000 0.30 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.30 Binding ≤ 10μM
ADRB1-1-E Beta-1 Adrenergic Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.46 Functional ≤ 10μM
ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.46 Functional ≤ 10μM
ADRB3-1-E Beta-3 Adrenergic Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.49 Functional ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 5000 0.30 Binding ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 710 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADRB1_RAT P18090 Beta-1 Adrenergic Receptor, Rat 100 0.39 Binding ≤ 1μM
ADRB1_HUMAN P08588 Beta-1 Adrenergic Receptor, Human 31 0.42 Binding ≤ 1μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 31 0.42 Binding ≤ 1μM
ADRB2_CANFA P54833 Beta-2 Adrenergic Receptor, Canine 100 0.39 Binding ≤ 1μM
ADRB3_RAT P26255 Beta-3 Adrenergic Receptor, Rat 100 0.39 Binding ≤ 1μM
ADRB3_HUMAN P13945 Beta-3 Adrenergic Receptor, Human 31 0.42 Binding ≤ 1μM
ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 10000 0.28 Binding ≤ 10μM
ADA1B_RAT P15823 Alpha-1b Adrenergic Receptor, Rat 10000 0.28 Binding ≤ 10μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 10000 0.28 Binding ≤ 10μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 10000 0.28 Binding ≤ 10μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 10000 0.28 Binding ≤ 10μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 10000 0.28 Binding ≤ 10μM
ADRB1_RAT P18090 Beta-1 Adrenergic Receptor, Rat 100 0.39 Binding ≤ 10μM
ADRB1_HUMAN P08588 Beta-1 Adrenergic Receptor, Human 31 0.42 Binding ≤ 10μM
ADRB2_CANFA P54833 Beta-2 Adrenergic Receptor, Canine 100 0.39 Binding ≤ 10μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 31 0.42 Binding ≤ 10μM
ADRB3_HUMAN P13945 Beta-3 Adrenergic Receptor, Human 31 0.42 Binding ≤ 10μM
ADRB3_RAT P26255 Beta-3 Adrenergic Receptor, Rat 100 0.39 Binding ≤ 10μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 5000 0.30 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 5000 0.30 Binding ≤ 10μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 5000 0.30 Binding ≤ 10μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 5000 0.30 Binding ≤ 10μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 5000 0.30 Binding ≤ 10μM
ADRB1_HUMAN P08588 Beta-1 Adrenergic Receptor, Human 14 0.44 Functional ≤ 10μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 3.5 0.47 Functional ≤ 10μM
ADRB3_HUMAN P13945 Beta-3 Adrenergic Receptor, Human 1.7 0.49 Functional ≤ 10μM
Z50587 Z50587 Homo Sapiens 550 0.35 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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