UCSF

ZINC13833593

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 29 Yes

Popular Name: 4'-((2-Butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl)-[1,1'-biphenyl]-2-carbonitrile 4'-((2-Butyl-4-oxo-1,3-diazaspir…

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CAS Numbers: 138401-24-8 , [138401-24-8]

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) 5.76 13.53 -14.72 0 4 0 56 385.511 6 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem
Purity 98.0% APIChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 90 0.34 Binding ≤ 10μM
AGTRB-1-E Angiotensin II Type 1b (AT-1b) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 440 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_RAT P37136 Acetylcholinesterase, Rat 90 0.34 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 82.5 0.34 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 90 0.34 Binding ≤ 1μM
AGTRB_RAT P29089 Angiotensin II Type 1b (AT-1b) Receptor, Rat 440 0.31 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 82.5 0.34 Binding ≤ 10μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 90 0.34 Binding ≤ 10μM
ACES_RAT P37136 Acetylcholinesterase, Rat 90 0.34 Binding ≤ 10μM
AGTRB_RAT P29089 Angiotensin II Type 1b (AT-1b) Receptor, Rat 440 0.31 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Neurotransmitter Clearance In The Synaptic Cleft
Peptide ligand-binding receptors
Synthesis of PC
Synthesis, secretion, and deacylation of Ghrelin

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

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