UCSF

ZINC28521090

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 1st, 2009 29 Yes

Popular Name: N-[4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]but-2-ynyl]-2,2-bis(4-fluorophenyl)-2-hydroxy-acetamide N-[4-[(1R,5S)-3-azabicyclo[3.1.0…

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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) 3.33 9.59 -50.04 3 4 1 54 397.445 5 ↓
Hi High (pH 8-9.5) 3.33 6.99 -12.01 2 4 0 53 396.437 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM2-3-E Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic Eukaryotes 736 0.30 Binding ≤ 10μM
ACM3-2-E Muscarinic Acetylcholine Receptor M3 (cluster #2 Of 5), Eukaryotic Eukaryotes 366 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACM2_RAT P10980 Muscarinic Acetylcholine Receptor M2, Rat 736 0.30 Binding ≤ 1μM
ACM3_RAT P08483 Muscarinic Acetylcholine Receptor M3, Rat 366 0.31 Binding ≤ 1μM
ACM2_RAT P10980 Muscarinic Acetylcholine Receptor M2, Rat 736 0.30 Binding ≤ 10μM
ACM3_RAT P08483 Muscarinic Acetylcholine Receptor M3, Rat 366 0.31 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Acetylcholine regulates insulin secretion
G alpha (i) signalling events
G alpha (q) signalling events
Muscarinic acetylcholine receptors

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