UCSF

ZINC23360505

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 30th, 2008 27 Yes

Popular Name: N-(2-Furan-2-yl-6-pyrazol-1-yl-pyrimidin-4-yl)-2-(4-methylpiperazin-1-yl)acetamide N-(2-Furan-2-yl-6-pyrazol-1-yl-p…

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CAS Number: N/A

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) 1.35 7.23 -47.09 2 9 1 94 368.421 5 ↓
Hi High (pH 8-9.5) 1.35 4.84 -18.78 1 9 0 92 367.413 5 ↓

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 270 0.34 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 26 0.39 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 35 0.39 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 660 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 266 0.34 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 26 0.39 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 2.7 0.44 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 35 0.39 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 660 0.32 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 266 0.34 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 2.7 0.44 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 26 0.39 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 35 0.39 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 660 0.32 Binding ≤ 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

Rings

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

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