UCSF

ZINC03918045

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) 1.61 6.05 -59.85 6 13 -1 201 498.52 10
Hi High (pH 8-9.5) 3.42 7.24 -6.72 0 1 0 17 194.299 1
Lo Low (pH 4.5-6) 1.61 6.43 -70.08 7 13 0 202 499.528 10

Vendor Notes

Note Type Comments Provided By
Target 5-alpha Reductase Selleck Chemicals

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 6437 0.20 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 9 0.31 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 51 0.28 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.31 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 68 0.28 Binding ≤ 10μM
AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 8200 0.20 Functional ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 115 0.27 Functional ≤ 10μM
Z100081-2-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 4), Other Other 83 0.28 Functional ≤ 10μM
Z102306-1-O Aorta (cluster #1 Of 6), Other Other 69 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 289 0.25 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 1.3 0.35 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 10 0.31 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 51.3 0.28 Binding ≤ 1μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 10 0.31 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 584 0.24 Binding ≤ 1μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 584 0.24 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 289 0.25 Binding ≤ 10μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 1.3 0.35 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 10 0.31 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 51.3 0.28 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 10 0.31 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 584 0.24 Binding ≤ 10μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 584 0.24 Binding ≤ 10μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 8200 0.20 Functional ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 115 0.27 Functional ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 19 0.30 Functional ≤ 10μM
Z102306 Z102306 Aorta 263.026799 0.26 Functional ≤ 10μM
Z100081 Z100081 PBMC (Peripheral Blood Mononuclear Cells) 58 0.28 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% )