UCSF

ZINC01544217

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 36 No

Popular Name: 3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoic 3-[4-[1,3-bis(cyclohexylmethyl)-…

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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) 6.66 -0.58 -51.63 1 8 -1 112 489.596 7 ↓
Mid Mid (pH 6-8) 6.66 -0.25 -74.24 2 8 0 114 490.604 7 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0970081A1; WO1996004280A1; WO1998035966A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4890 0.21 Functional ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.31 Functional ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 199 0.26 Functional ≤ 10μM
AA3R-1-E Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 922 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 602 0.24 Functional ≤ 10μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 4890 0.21 Functional ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 10 0.31 Functional ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 1518 0.23 Functional ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 199 0.26 Functional ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 922 0.23 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% )