UCSF

ZINC36124094

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 40 No

Popular Name: 6-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylphenyl]-3-methyl-1-propyl-5H-pyrrolo[3,2- 6-[4-[4-(1,3-benzodioxol-5-ylmet…

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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) 3.77 7.72 -21.04 1 11 0 119 565.652 7 ↓
Lo Low (pH 4.5-6) 3.77 9.92 -65.48 2 11 1 120 566.66 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 102 0.24 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 13 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 102 0.24 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 13 0.28 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 102 0.24 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 13 0.28 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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

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