UCSF

ZINC04475274

Substance Information

In ZINC since Heavy atoms Benign functionality
December 3rd, 2005 36 Yes

CAS Number: 264622-58-4

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) 4.48 12.48 -21.39 2 10 0 135 486.532 9

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 403 0.25 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 612 0.24 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.35 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.33 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 570 0.24 Binding ≤ 10μM
AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 403 0.25 Functional ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 612 0.24 Functional ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.34 Functional ≤ 10μM
AA3R-1-E Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 570 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 210 0.26 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 16.8 0.30 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 612 0.24 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 500 0.25 Binding ≤ 1μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 12.8 0.31 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 1.13 0.35 Binding ≤ 1μM
AA2BR_MOUSE Q60614 Adenosine A2b Receptor, Mouse 3.39 0.33 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 570 0.24 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 16.8 0.30 Binding ≤ 10μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 210 0.26 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 500 0.25 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 612 0.24 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 1.13 0.35 Binding ≤ 10μM
AA2BR_MOUSE Q60614 Adenosine A2b Receptor, Mouse 3.39 0.33 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 12.8 0.31 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 570 0.24 Binding ≤ 10μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 403 0.25 Functional ≤ 10μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 16.8 0.30 Functional ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 612 0.24 Functional ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 503 0.24 Functional ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 1.97 0.34 Functional ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 570 0.24 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
G alpha (i) signalling events
G alpha (s) signalling events
NGF-independant TRKA activation

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

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