UCSF

ZINC26841180

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 10th, 2009 19 No

Popular Name: 2-acetonyl-8-methyl-4-propyl-2,4,8-triazaspiro[4.5]decan-1-one 2-acetonyl-8-methyl-4-propyl-2,4…

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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) 0.46 5.37 -40.67 1 5 1 45 268.381 4 ↓
Hi High (pH 8-9.5) 0.46 2.96 -12.34 0 5 0 44 267.373 4 ↓
Mid Mid (pH 6-8) 0.46 7.62 -107.16 2 5 2 46 269.389 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BKRB2-1-E Bradykinin B2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 27 0.56 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BKRB2_HUMAN P30411 Bradykinin B2 Receptor, Human 27 0.56 Binding ≤ 1μM
BKRB2_HUMAN P30411 Bradykinin B2 Receptor, Human 27 0.56 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
G alpha (q) signalling events
Peptide ligand-binding receptors

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