UCSF

ZINC22066528

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 12th, 2008 24 Yes

Popular Name: (S)-3,9-Dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinoline-2,10-diol (S)-3,9-Dimethoxy-6,8,13,13a-tet…

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CAS Numbers: 16562-13-3 , [16562-13-3]

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) 2.14 2.71 -12.84 2 5 0 62 327.38 2 ↓

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 6 0.48 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 30 0.44 Binding ≤ 10μM
DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 3748 0.32 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.49 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 974 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 5.9 0.48 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 974 0.35 Binding ≤ 1μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 30 0.44 Binding ≤ 1μM
DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 4.4 0.49 Binding ≤ 1μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 5.9 0.48 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 974 0.35 Binding ≤ 10μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 30 0.44 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 3748 0.32 Binding ≤ 10μM
DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 4.4 0.49 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events
G alpha (s) signalling events

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