UCSF

ZINC04040585

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 3rd, 2005 22 Yes

Popular Name: 3-phenethyl-1,2,3,4,5,6-hexahydrobenzo[f]isoquinolinium chloride 3-phenethyl-1,2,3,4,5,6-hexahydr…

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CAS Number: 140465-47-0

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) 4.58 1.62 -42.68 1 1 1 4 290.43 3 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 194 - 196 KeyOrganics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 819 0.39 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 84 0.45 Binding ≤ 10μM
DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 3290 0.35 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 819 0.39 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 3290 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 819 0.39 Binding ≤ 1μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 84 0.45 Binding ≤ 1μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 819 0.39 Binding ≤ 1μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 819 0.39 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 3290 0.35 Binding ≤ 10μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 3290 0.35 Binding ≤ 10μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 3290 0.35 Binding ≤ 10μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 819 0.39 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.