UCSF

ZINC00643233

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 29th, 2004 29 Yes

Popular Name: Spiperone Spiperone

Find On: PubMed — Wikipedia — Google

CAS Number: 749-02-0

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) 3.34 10.36 -45.02 2 5 1 54 396.486 6 ↓
Hi High (pH 8-9.5) 3.34 8.11 -11.14 1 5 0 53 395.478 6 ↓

Vendor Notes

Note Type Comments Provided By
UniProt Database Links ADA2A_HUMAN; ADA2B_HUMAN; OAR1_LYMST; OAR2_LYMST ChEBI
therap antipsychotic MicroSource Spectrum
Patent Database Links EP1879027; US2002143007; US2004072371; WO2005009928; WO2005092392; WO2006020049; WO2007114540; WO2008141081; WO2008141082 ChEBI
Therapy Selective D2 dopamine receptor antagonist. SMDC Iconix

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 602 0.30 Binding ≤ 10μM
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 4800 0.26 Binding ≤ 10μM
5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 160 0.33 Binding ≤ 10μM
5HT1F-1-E Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 160 0.33 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.42 Binding ≤ 10μM
5HT2B-2-E Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 2 0.42 Binding ≤ 10μM
5HT2C-2-E Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 1150 0.29 Binding ≤ 10μM
5HT6R-1-E Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1595 0.28 Binding ≤ 10μM
5HT7R-1-E Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 110 0.34 Binding ≤ 10μM
ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 7 0.39 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.43 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 323 0.31 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.43 Binding ≤ 10μM
DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 2 0.42 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.42 Binding ≤ 10μM
SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 600 0.30 Binding ≤ 10μM
SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 600 0.30 Binding ≤ 10μM
SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 600 0.30 Binding ≤ 10μM
SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 600 0.30 Binding ≤ 10μM
DRD2-1-E Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 2 0.42 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3162 0.27 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 849 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 7.2 0.39 Binding ≤ 1μM
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 7.9 0.39 Binding ≤ 1μM
ADA1B_RAT P15823 Alpha-1b Adrenergic Receptor, Rat 1.3 0.43 Binding ≤ 1μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 323 0.31 Binding ≤ 1μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 2 0.42 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 0.1 0.48 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 0.1 0.48 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 0.25 0.46 Binding ≤ 1μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 2 0.42 Binding ≤ 1μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 2 0.42 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 0.33 0.46 Binding ≤ 1μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 2 0.42 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 160 0.33 Binding ≤ 1μM
5HT1B_RAT P28564 Serotonin 1b (5-HT1b) Receptor, Rat 160 0.33 Binding ≤ 1μM
5HT1D_RAT P28565 Serotonin 1d (5-HT1d) Receptor, Rat 160 0.33 Binding ≤ 1μM
5HT1F_RAT P30940 Serotonin 1f (5-HT1f) Receptor, Rat 160 0.33 Binding ≤ 1μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 0.45 0.45 Binding ≤ 1μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 0.45 0.45 Binding ≤ 1μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 0.45 0.45 Binding ≤ 1μM
5HT7R_HUMAN P34969 Serotonin 7 (5-HT7) Receptor, Human 110 0.34 Binding ≤ 1μM
5HT7R_RAT P32305 Serotonin 7 (5-HT7) Receptor, Rat 20 0.37 Binding ≤ 1μM
5HT7R_MOUSE P32304 Serotonin 7 (5-HT7) Receptor, Mouse 63 0.35 Binding ≤ 1μM
SCN1A_HUMAN P35498 Sodium Channel Protein Type I Alpha Subunit, Human 600 0.30 Binding ≤ 1μM
SCN2A_HUMAN Q99250 Sodium Channel Protein Type II Alpha Subunit, Human 600 0.30 Binding ≤ 1μM
SCN3A_HUMAN Q9NY46 Sodium Channel Protein Type III Alpha Subunit, Human 600 0.30 Binding ≤ 1μM
SCN8A_HUMAN Q9UQD0 Sodium Channel Protein Type VIII Alpha Subunit, Human 600 0.30 Binding ≤ 1μM
ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 7.2 0.39 Binding ≤ 10μM
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 7.9 0.39 Binding ≤ 10μM
ADA1B_RAT P15823 Alpha-1b Adrenergic Receptor, Rat 1.3 0.43 Binding ≤ 10μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 323 0.31 Binding ≤ 10μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 2 0.42 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 0.1 0.48 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 0.1 0.48 Binding ≤ 10μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 2 0.42 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 0.25 0.46 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 0.33 0.46 Binding ≤ 10μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 2 0.42 Binding ≤ 10μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 2 0.42 Binding ≤ 10μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 160 0.33 Binding ≤ 10μM
5HT1B_RAT P28564 Serotonin 1b (5-HT1b) Receptor, Rat 160 0.33 Binding ≤ 10μM
5HT1D_RAT P28565 Serotonin 1d (5-HT1d) Receptor, Rat 160 0.33 Binding ≤ 10μM
5HT1F_RAT P30940 Serotonin 1f (5-HT1f) Receptor, Rat 160 0.33 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 0.45 0.45 Binding ≤ 10μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 0.45 0.45 Binding ≤ 10μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 0.45 0.45 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 1150 0.29 Binding ≤ 10μM
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 1595 0.28 Binding ≤ 10μM
5HT7R_HUMAN P34969 Serotonin 7 (5-HT7) Receptor, Human 110 0.34 Binding ≤ 10μM
5HT7R_RAT P32305 Serotonin 7 (5-HT7) Receptor, Rat 20 0.37 Binding ≤ 10μM
5HT7R_MOUSE P32304 Serotonin 7 (5-HT7) Receptor, Mouse 63 0.35 Binding ≤ 10μM
SCN1A_HUMAN P35498 Sodium Channel Protein Type I Alpha Subunit, Human 600 0.30 Binding ≤ 10μM
SCN2A_HUMAN Q99250 Sodium Channel Protein Type II Alpha Subunit, Human 600 0.30 Binding ≤ 10μM
SCN3A_HUMAN Q9NY46 Sodium Channel Protein Type III Alpha Subunit, Human 600 0.30 Binding ≤ 10μM
SCN8A_HUMAN Q9UQD0 Sodium Channel Protein Type VIII Alpha Subunit, Human 600 0.30 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 0.1 0.48 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 3162.27766 0.27 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 0.1 0.48 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
Interaction between L1 and Ankyrins
Serotonin receptors

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