UCSF

ZINC13779785

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 29 Yes

Popular Name: (1R)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]isochroman-6-carboxamide (1R)-1-[2-[4-(4-methoxyphenyl)pi…

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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) 2.61 6.11 -55.58 3 6 1 69 396.511 6 ↓

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 2463 0.27 Binding ≤ 10μM
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 5862 0.25 Binding ≤ 10μM
5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 9 0.39 Binding ≤ 10μM
5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 238 0.32 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 140 0.33 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 220 0.32 Binding ≤ 10μM
DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 1054 0.29 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 348 0.31 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 386 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 348 0.31 Binding ≤ 1μM
5HT1D_HUMAN P28221 Serotonin 1d (5-HT1d) Receptor, Human 8.6 0.39 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 140 0.33 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 348 0.31 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 1054 0.29 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 2463 0.27 Binding ≤ 10μM
5HT1B_HUMAN P28222 Serotonin 1b (5-HT1b) Receptor, Human 5862 0.25 Binding ≤ 10μM
5HT1D_HUMAN P28221 Serotonin 1d (5-HT1d) Receptor, Human 8.6 0.39 Binding ≤ 10μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 140 0.33 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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