UCSF

ZINC13108134

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 28th, 2008 20 No

Popular Name: Thioperamide Thioperamide

Find On: PubMed — Wikipedia — Google

CAS Numbers: 106243-16-7 , 148440-81-7

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) 2.66 9.81 -47.23 3 4 1 45 293.46 4 ↓
Ref Reference (pH 7) 2.66 9.82 -46.74 3 4 1 45 293.46 4 ↓
Mid Mid (pH 6-8) 2.66 9.19 -13.36 2 4 0 44 292.452 4 ↓
Mid Mid (pH 6-8) 2.66 9.15 -16.07 2 4 0 44 292.452 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 126 0.48 Binding ≤ 10μM
ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 347 0.45 Binding ≤ 10μM
HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
HRH2-2-E Histamine H2 Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
HRH3-1-E Histamine H3 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 72 0.50 Binding ≤ 10μM
HRH4-2-E Histamine H4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 63 0.50 Binding ≤ 10μM
HRH3-2-E Histamine H3 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 4 0.59 Functional ≤ 10μM
HRH4-2-E Histamine H4 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 680 0.43 Functional ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 6095 0.37 ADME/T ≤ 10μM
Z50425-12-O Plasmodium Falciparum (cluster #12 Of 22), Other Other 10000 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 125.892541 0.48 Binding ≤ 1μM
ADA2C_HUMAN P18825 Alpha-2c Adrenergic Receptor, Human 346.73685 0.45 Binding ≤ 1μM
HRH3_RAT Q9QYN8 Histamine H3 Receptor, Rat 2.65 0.60 Binding ≤ 1μM
HRH3_MOUSE P58406 Histamine H3 Receptor, Mouse 11 0.56 Binding ≤ 1μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 25 0.53 Binding ≤ 1μM
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 124 0.48 Binding ≤ 1μM
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 125.892541 0.48 Binding ≤ 10μM
ADA2C_HUMAN P18825 Alpha-2c Adrenergic Receptor, Human 346.73685 0.45 Binding ≤ 10μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 10000 0.35 Binding ≤ 10μM
HRH2_HUMAN P25021 Histamine H2 Receptor, Human 10000 0.35 Binding ≤ 10μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 25 0.53 Binding ≤ 10μM
HRH3_RAT Q9QYN8 Histamine H3 Receptor, Rat 2.65 0.60 Binding ≤ 10μM
HRH3_MOUSE P58406 Histamine H3 Receptor, Mouse 11 0.56 Binding ≤ 10μM
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 124 0.48 Binding ≤ 10μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 14 0.55 Functional ≤ 10μM
HRH3_RAT Q9QYN8 Histamine H3 Receptor, Rat 1.54 0.62 Functional ≤ 10μM
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 680 0.43 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.35 Functional ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 6095.36897 0.37 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenaline signalling through Alpha-2 adrenergic receptor
Adrenaline,noradrenaline inhibits insulin secretion
Adrenoceptors
Aflatoxin activation and detoxification
G alpha (i) signalling events
G alpha (q) signalling events
G alpha (s) signalling events
G alpha (z) signalling events
Histamine receptors
Xenobiotics

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

No pre-computed analogs available. Try a structural similarity search.