UCSF

ZINC13531276

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 25 Yes

Popular Name: 2-Brom-D-lysergic acid diethylamine; 2-Bromo-9,10-didehydro-N,N-diethyl-6-methylergoline-8-beta-carboxamide; 2-Bromo-D-lysergic acid diethylamide; 2-Bromolysergic acid diethylamide; 9,10-Didehydro-N,N-diethyl-2-bromo-6-methylergoline-8-beta-carboxamide; B 2-Brom-D-lysergic acid diethylam…

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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) 3.60 8.35 -9.11 1 4 0 39 402.336 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT5A-1-E Serotonin 5a (5-HT5a) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.45 Binding ≤ 10μM
5HT6R-2-E Serotonin 6 (5-HT6) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 17 0.44 Binding ≤ 10μM
5HT7R-1-E Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 30 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT5A_HUMAN P47898 Serotonin 5a (5-HT5a) Receptor, Human 10 0.45 Binding ≤ 1μM
5HT5A_MOUSE P30966 Serotonin 5a (5-HT5a) Receptor, Mouse 2 0.49 Binding ≤ 1μM
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 17 0.44 Binding ≤ 1μM
5HT7R_HUMAN P34969 Serotonin 7 (5-HT7) Receptor, Human 30 0.42 Binding ≤ 1μM
5HT5A_MOUSE P30966 Serotonin 5a (5-HT5a) Receptor, Mouse 2 0.49 Binding ≤ 10μM
5HT5A_HUMAN P47898 Serotonin 5a (5-HT5a) Receptor, Human 10 0.45 Binding ≤ 10μM
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 17 0.44 Binding ≤ 10μM
5HT7R_HUMAN P34969 Serotonin 7 (5-HT7) Receptor, Human 30 0.42 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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