UCSF

ZINC14125194

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 3rd, 2008 27 Yes

Popular Name: 3-(3-allyloxyphenyl)-5-ethyl-1-hydroxy-imidazo[1,5-c]phthalazin-6-one 3-(3-allyloxyphenyl)-5-ethyl-1-h…

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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) 4.29 5.76 -13.58 1 6 0 69 361.401 5 ↓
Ref Reference (pH 7) 4.29 6.15 -55 0 6 -1 72 360.393 5 ↓
Lo Low (pH 4.5-6) 4.29 7.08 -18.69 1 6 0 73 361.401 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 16 0.40 Binding ≤ 10μM
AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 158 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 15.8489319 0.40 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 15.8489319 0.40 Binding ≤ 10μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 158.489319 0.35 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
G alpha (i) signalling events

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

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