UCSF

ZINC52541473

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 10th, 2010 31 Yes

Popular Name: WAY 100635 trihydrochloride WAY 100635 trihydrochloride

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1092679-51-0 , 146714-97-8 , 146714-97-8; 162760-96-5 , 634908-75-1 , [162760-96-5] , [634908-75-1]

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) 4.38 11.38 -13.41 0 6 0 49 422.573 7 ↓

Vendor Notes

Note Type Comments Provided By
Target 5-HT Receptor Selleck Chemicals
Target 5-HTReceptor Selleck Chemicals

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 2 0.39 Binding ≤ 10μM
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 24 0.34 Binding ≤ 10μM
5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
5HT7R-1-E Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.23 Binding ≤ 10μM
ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 20 0.35 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 66 0.32 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 5 0.37 Binding ≤ 10μM
DRD4-4-E Dopamine D4 Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 16 0.35 Binding ≤ 10μM
5HT1A-2-E Serotonin 1a (5-HT1a) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 8 0.37 Functional ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 89 0.32 Binding ≤ 10μM
Z80094-1-O CHO-MG (Ovarian Cells) (cluster #1 Of 1), Other Other 7 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104304 Z104304 Adrenergic Receptor Alpha-1 89 0.32 Binding ≤ 1μM
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 18.6208714 0.35 Binding ≤ 1μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 322 0.29 Binding ≤ 1μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 4.5708819 0.38 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 16 0.35 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 0.1 0.45 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 0.158489319 0.44 Binding ≤ 1μM
5HT1B_HUMAN P28222 Serotonin 1b (5-HT1b) Receptor, Human 24 0.34 Binding ≤ 1μM
5HT1D_MOUSE Q61224 Serotonin 1d (5-HT1d) Receptor, Mouse 0.34 0.43 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 89 0.32 Binding ≤ 10μM
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 18.6208714 0.35 Binding ≤ 10μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 322 0.29 Binding ≤ 10μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 4.5708819 0.38 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 16 0.35 Binding ≤ 10μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 0.1 0.45 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 0.158489319 0.44 Binding ≤ 10μM
5HT1B_HUMAN P28222 Serotonin 1b (5-HT1b) Receptor, Human 24 0.34 Binding ≤ 10μM
5HT1D_MOUSE Q61224 Serotonin 1d (5-HT1d) Receptor, Mouse 0.34 0.43 Binding ≤ 10μM
5HT7R_HUMAN P34969 Serotonin 7 (5-HT7) Receptor, Human 10000 0.23 Binding ≤ 10μM
Z80094 Z80094 CHO-MG (Ovarian Cells) 7.1 0.37 Functional ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 7.1 0.37 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenoceptors
Dopamine receptors
G alpha (12/13) signalling events
G alpha (i) signalling events
G alpha (q) signalling events
G alpha (s) signalling events
Serotonin receptors

Rings

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