UCSF

ZINC40933021

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 13th, 2010 27 No

Popular Name: (-)-Butaclamol; (3R-(3alpha,4aalpha,13bbeta))-3-(1,1-Dimethylethyl)-2,3,4,4a,8,9,13b,14-ocahydro-1H-benzo(6,7)cyclohepta(1,2,3-de)pyrido(2,1-a)isoquinoline-3-ol; 1H-Benzo(6,7)cyclohepta(1,2,3-de)pyrido(2,1-a)isoquinolin-3-ol, 3-(1,1-dimethylethyl)-2,3,4,4 (-)-Butaclamol; (3R-(3alpha,4aal…

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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) 4.96 10.71 -40.14 2 2 1 25 362.537 1 ↓
Hi High (pH 8-9.5) 4.96 8.48 -4.59 1 2 0 23 361.529 1 ↓

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 37 0.39 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 4000 0.28 Binding ≤ 10μM
DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 4000 0.28 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.28 Binding ≤ 10μM
SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.30 Binding ≤ 10μM
SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.30 Binding ≤ 10μM
SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.30 Binding ≤ 10μM
SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.30 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 9500 0.26 Functional ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 4000 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 37.3 0.39 Binding ≤ 1μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 37.3 0.39 Binding ≤ 10μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 4000 0.28 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 4000 0.28 Binding ≤ 10μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 4000 0.28 Binding ≤ 10μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 4000 0.28 Binding ≤ 10μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 4000 0.28 Binding ≤ 10μM
SCN1A_HUMAN P35498 Sodium Channel Protein Type I Alpha Subunit, Human 2000 0.30 Binding ≤ 10μM
SCN2A_HUMAN Q99250 Sodium Channel Protein Type II Alpha Subunit, Human 2000 0.30 Binding ≤ 10μM
SCN3A_HUMAN Q9NY46 Sodium Channel Protein Type III Alpha Subunit, Human 2000 0.30 Binding ≤ 10μM
SCN8A_HUMAN Q9UQD0 Sodium Channel Protein Type VIII Alpha Subunit, Human 2000 0.30 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 3261 0.28 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events
G alpha (s) signalling events
Interaction between L1 and Ankyrins

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