UCSF

ZINC26146889

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 4th, 2009 40 No

Popular Name: 1-[(2S)-3-[2,5-dioxo-3,3-bis(p-tolyl)pyrrolidin-1-yl]-2-hydroxy-propyl]-4-(o-tolyl)piperidine-4-carb 1-[(2S)-3-[2,5-dioxo-3,3-bis(p-t…

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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) 4.91 14.95 -55.87 2 6 1 86 536.696 7 ↓
Hi High (pH 8-9.5) 4.91 12.63 -14.39 1 6 0 85 535.688 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 10 0.28 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1500 0.20 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 4100 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 9.7 0.28 Binding ≤ 1μM
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 9.7 0.28 Binding ≤ 10μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 1500 0.20 Binding ≤ 10μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 4100 0.19 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenoceptors
G alpha (12/13) signalling events
G alpha (q) signalling events

Rings

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