UCSF

ZINC36124077

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 37 No

Popular Name: 6-[4-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyr 6-[4-[4-[(2,4-difluorophenyl)met…

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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) 3.26 7.46 -19.41 1 9 0 100 529.569 5 ↓
Lo Low (pH 4.5-6) 3.26 9.69 -63.19 2 9 1 102 530.577 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 126 0.26 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 126 0.26 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 7 0.31 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 126 0.26 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 7 0.31 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.