UCSF

ZINC27549753

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 17th, 2009 22 No

Popular Name: methylsulfanylmethyl-propyl-BLAH methylsulfanylmethyl-propyl-BLAH

Find On: PubMed — Wikipedia — Google

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) 3.97 11.05 -36.9 2 2 1 20 315.506 4 ↓
Hi High (pH 8-9.5) 3.97 8.77 -6.11 1 2 0 19 314.498 4 ↓

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 385 0.41 Binding ≤ 10μM
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 385 0.41 Binding ≤ 10μM
5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 385 0.41 Binding ≤ 10μM
5HT1F-1-E Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 385 0.41 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 385 0.41 Binding ≤ 10μM
5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 385 0.41 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 385 0.41 Binding ≤ 10μM
5HT4R-1-E Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 385 0.41 Binding ≤ 10μM
5HT5A-1-E Serotonin 5a (5-HT5a) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 385 0.41 Binding ≤ 10μM
5HT5B-1-E Serotonin 5b (5-HT5b) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 385 0.41 Binding ≤ 10μM
5HT6R-2-E Serotonin 6 (5-HT6) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 385 0.41 Binding ≤ 10μM
5HT7R-1-E Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 385 0.41 Binding ≤ 10μM
ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 41 0.47 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 41 0.47 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 41 0.47 Binding ≤ 10μM
ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 41 0.47 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 18 0.49 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.53 Binding ≤ 10μM
DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 3 0.54 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.54 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 120 0.44 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 48 0.47 Functional ≤ 10μM
DRD2-1-E Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 48 0.47 Functional ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 48 0.47 Functional ≤ 10μM
DRD4-1-E Dopamine D4 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 48 0.47 Functional ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 48 0.47 Functional ≤ 10μM
DRD2-23-E Dopamine D2 Receptor (cluster #23 Of 24), Eukaryotic Eukaryotes 45 0.47 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 550 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104304 Z104304 Adrenergic Receptor Alpha-1 550 0.40 Binding ≤ 1μM
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 41 0.47 Binding ≤ 1μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 170 0.43 Binding ≤ 1μM
ADA2A_BOVIN Q28838 Alpha-2a Adrenergic Receptor, Bovin 41 0.47 Binding ≤ 1μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 170 0.43 Binding ≤ 1μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 170 0.43 Binding ≤ 1μM
DRD1_BOVIN Q95136 Dopamine D1 Receptor, Bovin 145 0.44 Binding ≤ 1μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 3.1 0.54 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 1.6 0.56 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 4 0.53 Binding ≤ 1μM
DRD2_BOVIN P20288 Dopamine D2 Receptor, Bovin 145 0.44 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 145 0.44 Binding ≤ 1μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 3.1 0.54 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 145 0.44 Binding ≤ 1μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 3.1 0.54 Binding ≤ 1μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 3.1 0.54 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 120.226443 0.44 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 1.8 0.56 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 140 0.44 Binding ≤ 1μM
5HT1B_RAT P28564 Serotonin 1b (5-HT1b) Receptor, Rat 140 0.44 Binding ≤ 1μM
5HT1D_RAT P28565 Serotonin 1d (5-HT1d) Receptor, Rat 140 0.44 Binding ≤ 1μM
5HT1F_RAT P30940 Serotonin 1f (5-HT1f) Receptor, Rat 140 0.44 Binding ≤ 1μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 140 0.44 Binding ≤ 1μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 140 0.44 Binding ≤ 1μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 140 0.44 Binding ≤ 1μM
5HT4R_RAT Q62758 Serotonin 4 (5-HT4) Receptor, Rat 140 0.44 Binding ≤ 1μM
5HT5A_RAT P35364 Serotonin 5a (5-HT5a) Receptor, Rat 140 0.44 Binding ≤ 1μM
5HT5B_RAT P35365 Serotonin 5b (5-HT5b) Receptor, Rat 140 0.44 Binding ≤ 1μM
5HT6R_RAT P31388 Serotonin 6 (5-HT6) Receptor, Rat 140 0.44 Binding ≤ 1μM
5HT7R_RAT P32305 Serotonin 7 (5-HT7) Receptor, Rat 140 0.44 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 550 0.40 Binding ≤ 10μM
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 41 0.47 Binding ≤ 10μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 170 0.43 Binding ≤ 10μM
ADA2A_BOVIN Q28838 Alpha-2a Adrenergic Receptor, Bovin 41 0.47 Binding ≤ 10μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 170 0.43 Binding ≤ 10μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 170 0.43 Binding ≤ 10μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 2020 0.36 Binding ≤ 10μM
DRD1_BOVIN Q95136 Dopamine D1 Receptor, Bovin 145 0.44 Binding ≤ 10μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 3.1 0.54 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 4 0.53 Binding ≤ 10μM
DRD2_BOVIN P20288 Dopamine D2 Receptor, Bovin 145 0.44 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 1.6 0.56 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 145 0.44 Binding ≤ 10μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 3.1 0.54 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 145 0.44 Binding ≤ 10μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 3.1 0.54 Binding ≤ 10μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 3.1 0.54 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 120.226443 0.44 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 1.8 0.56 Binding ≤ 10μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 140 0.44 Binding ≤ 10μM
5HT1B_RAT P28564 Serotonin 1b (5-HT1b) Receptor, Rat 140 0.44 Binding ≤ 10μM
5HT1D_RAT P28565 Serotonin 1d (5-HT1d) Receptor, Rat 140 0.44 Binding ≤ 10μM
5HT1F_RAT P30940 Serotonin 1f (5-HT1f) Receptor, Rat 140 0.44 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 140 0.44 Binding ≤ 10μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 140 0.44 Binding ≤ 10μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 140 0.44 Binding ≤ 10μM
5HT4R_RAT Q62758 Serotonin 4 (5-HT4) Receptor, Rat 140 0.44 Binding ≤ 10μM
5HT5A_RAT P35364 Serotonin 5a (5-HT5a) Receptor, Rat 140 0.44 Binding ≤ 10μM
5HT5B_RAT P35365 Serotonin 5b (5-HT5b) Receptor, Rat 140 0.44 Binding ≤ 10μM
5HT6R_RAT P31388 Serotonin 6 (5-HT6) Receptor, Rat 140 0.44 Binding ≤ 10μM
5HT7R_RAT P32305 Serotonin 7 (5-HT7) Receptor, Rat 140 0.44 Binding ≤ 10μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 1.6 0.56 Functional ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 1 0.57 Functional ≤ 10μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 1.6 0.56 Functional ≤ 10μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 1.6 0.56 Functional ≤ 10μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 1.6 0.56 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenaline signalling through Alpha-2 adrenergic receptor
Adrenaline,noradrenaline inhibits insulin secretion
Adrenoceptors
Dopamine receptors
G alpha (i) signalling events
G alpha (q) signalling events
G alpha (s) signalling events
G alpha (z) signalling events
Serotonin receptors
Voltage gated Potassium channels

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