UCSF

ZINC40404312

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 6th, 2010 33 Yes

Popular Name: 3-[2-(butylamino)ethyl]-8-[(2,6-dichlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one 3-[2-(butylamino)ethyl]-8-[(2,6-…

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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) 5.26 14.35 -87.44 3 5 2 45 491.507 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 867 0.26 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 10 0.34 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 36 0.32 Binding ≤ 10μM
OPRX-1-E Nociceptin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 867 0.26 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 10 0.34 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 36 0.32 Binding ≤ 1μM
OPRX_HUMAN P41146 Nociceptin Receptor, Human 0.4 0.40 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 867 0.26 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 10 0.34 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 36 0.32 Binding ≤ 10μM
OPRX_HUMAN P41146 Nociceptin Receptor, Human 0.4 0.40 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
G-protein activation
Opioid Signalling
Peptide ligand-binding receptors

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