UCSF

ZINC03802834

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 25 Yes

Popular Name: C21H29N3O; LS-172452; N-(2,6-dimethylergoline-8-yl)-2,2-dimethylpropanamide; SDZ 208-911; SDZ-208-911 C21H29N3O; LS-172452; N-(2,6-dim…

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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) 3.55 0.12 -42.24 3 4 1 49 340.491 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 19 0.43 Binding ≤ 10μM
DRD2-1-E Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.50 Functional ≤ 10μM
DRD2-23-E Dopamine D2 Receptor (cluster #23 Of 24), Eukaryotic Eukaryotes 1 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 0.9 0.51 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 18.7 0.43 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 0.9 0.51 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 18.7 0.43 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 0.74 0.51 Functional ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 3.1 0.48 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% )