UCSF

ZINC35923133

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 15th, 2009 36 Yes

Popular Name: PSB-601 PSB-601

Find On: PubMed — Wikipedia — Google

Other Names:

DNC006739

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) 3.52 7.32 -14.24 2 10 0 124 508.604 7 ↓
Mid Mid (pH 6-8) 3.04 6.07 -41.35 1 10 -1 127 507.596 7 ↓
Lo Low (pH 4.5-6) 3.52 9.54 -56.24 3 10 1 125 509.612 7 ↓

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 2067 0.22 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 94 0.27 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.33 Binding ≤ 10μM
AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2070 0.22 Functional ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 484 0.25 Functional ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 260 0.26 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 93.7 0.27 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 484 0.25 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 1.33 0.35 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 260 0.26 Binding ≤ 10μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 2067 0.22 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 93.7 0.27 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 484 0.25 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 1.33 0.35 Binding ≤ 10μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 2070 0.22 Functional ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 484 0.25 Functional ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 10.1 0.31 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% )