UCSF

ZINC01318428

Substance Information

In ZINC since Heavy atoms Benign functionality
August 15th, 2004 26 Yes

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) 0.92 0.58 -15 4 9 0 126 357.37 5

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0322242A2; EP0322242B1; EP0689405A1; EP0755255A1; EP0885192A1; US5292725; US5573772; US5773424; WO1988008303A1; WO1994021195A1; WO1995002604A1; WO1996018398A1; WO1997027177A2; WO1998056385A1; WO2000053727A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 4450 0.29 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 733 0.33 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 350 0.35 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 550 0.34 Binding ≤ 10μM
ADCY2-1-E Adenylate Cyclase Type II (cluster #1 Of 2), Eukaryotic Eukaryotes 2200 0.30 Binding ≤ 10μM
ADCY3-1-E Adenylate Cyclase Type III (cluster #1 Of 2), Eukaryotic Eukaryotes 2200 0.30 Binding ≤ 10μM
ADCY4-1-E Adenylate Cyclase Type IV (cluster #1 Of 2), Eukaryotic Eukaryotes 2200 0.30 Binding ≤ 10μM
ADCY5-1-E Adenylate Cyclase Type V (cluster #1 Of 2), Eukaryotic Eukaryotes 2200 0.30 Binding ≤ 10μM
ADCY6-1-E Adenylate Cyclase Type VI (cluster #1 Of 2), Eukaryotic Eukaryotes 2200 0.30 Binding ≤ 10μM
ADCY8-2-E Adenylate Cyclase Type VIII (cluster #2 Of 2), Eukaryotic Eukaryotes 2200 0.30 Binding ≤ 10μM
S29A1-1-E Equilibrative Nucleoside Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 203 0.36 Binding ≤ 10μM
AA3R-1-E Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 384 0.35 Functional ≤ 10μM
Z50597-2-O Rattus Norvegicus (cluster #2 Of 5), Other Other 203 0.36 Binding ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 940 0.32 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 5500 0.28 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 1400 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 120 0.37 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 280 0.35 Binding ≤ 1μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 280 0.35 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 41.3 0.40 Binding ≤ 1μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 120 0.37 Binding ≤ 1μM
S29A1_RAT O54698 Equilibrative Nucleoside Transporter 1, Rat 203 0.36 Binding ≤ 1μM
Z50597 Z50597 Rattus Norvegicus 203 0.36 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 120 0.37 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 280 0.35 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 280 0.35 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 41.3 0.40 Binding ≤ 10μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 120 0.37 Binding ≤ 10μM
ADCY2_RAT P26769 Adenylate Cyclase Type II, Rat 2200 0.30 Binding ≤ 10μM
ADCY3_RAT P21932 Adenylate Cyclase Type III, Rat 2200 0.30 Binding ≤ 10μM
ADCY4_RAT P26770 Adenylate Cyclase Type IV, Rat 2200 0.30 Binding ≤ 10μM
ADCY5_RAT Q04400 Adenylate Cyclase Type V, Rat 2200 0.30 Binding ≤ 10μM
ADCY6_RAT Q03343 Adenylate Cyclase Type VI, Rat 2200 0.30 Binding ≤ 10μM
ADCY8_RAT P40146 Adenylate Cyclase Type VIII, Rat 2200 0.30 Binding ≤ 10μM
S29A1_RAT O54698 Equilibrative Nucleoside Transporter 1, Rat 203 0.36 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 203 0.36 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 384 0.35 Functional ≤ 10μM
Z80874 Z80874 CEM (T-cell Leukemia) 1400 0.32 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 940 0.32 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 5500 0.28 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
Adenylate cyclase activating pathway
Adenylate cyclase inhibitory pathway
G alpha (i) signalling events
G alpha (s) signalling events
G alpha (z) signalling events
Glucagon signaling in metabolic regulation
NGF-independant TRKA activation
PKA activation
PKA activation in glucagon signalling
Transport of nucleosides and free purine and pyrimidine bases across the plasma
Vasopressin regulates renal water homeostasis via Aquaporins

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