UCSF

ZINC03888482

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2005 20 Yes

Popular Name: 2-phenyl-2,5-dihydro-4H-pyrazolo[3,4-c]quinolin-4-one 2-phenyl-2,5-dihydro-4H-pyrazolo…

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CAS Number: 109740-09-2

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) 2.40 7.17 -15.95 1 4 0 51 261.284 1 ↓
Hi High (pH 8-9.5) 3.30 5.1 -62.41 0 4 -1 54 260.276 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 16 - 18 Enamine Building Blocks
MP 16...18 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks

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 203 0.47 Binding ≤ 10μM
AA2AR-3-E Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 8600 0.35 Binding ≤ 10μM
AA3R-4-E Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic Eukaryotes 31 0.53 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 203 0.47 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 30.8 0.53 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 203 0.47 Binding ≤ 10μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 2100 0.40 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 8600 0.35 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 30.8 0.53 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

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

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