UCSF

ZINC13826517

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 17 Yes

Popular Name: (3aR,9bS)-3-allyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-ol (3aR,9bS)-3-allyl-1,2,3a,4,5,9b-…

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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) 3.15 6.44 -37.56 2 2 1 25 230.331 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 54 0.60 Binding ≤ 10μM
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 54 0.60 Binding ≤ 10μM
DRD2-1-E Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 49 0.60 Functional ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 49 0.60 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 49 0.60 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 108 0.57 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 54 0.60 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 49 0.60 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 108 0.57 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 54 0.60 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 49 0.60 Functional ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 108 0.57 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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