UCSF

ZINC01640539

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 28 Yes

Popular Name: 1,3,8-Triazaspiro(4.5)decan-4-one, 8-(benzo(b)thien-3-ylmethyl)-3-methyl-1-phenyl-; 8-(1-Benzothiophen-3-ylmethyl)-3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro(4.5)decane; 8-(Benzo(b)thien-3-ylmethyl)-3-methyl-1-phenyl-1,3,8-triazaspiro(4.5)decan-4-one; LS-1 1,3,8-Triazaspiro(4.5)decan-4-on…

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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) 4.02 -1.97 -38.24 1 4 1 27 392.548 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 60 0.36 Binding ≤ 10μM
DRD4-1-E Dopamine D4 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 352 0.32 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 331 0.32 Binding ≤ 10μM
DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 71 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 71.4 0.36 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 60.1 0.36 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 352 0.32 Binding ≤ 1μM
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 331 0.32 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 71.4 0.36 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 60.1 0.36 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 352 0.32 Binding ≤ 10μM
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 331 0.32 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events

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

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