UCSF

ZINC00002041

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 19 Yes

Popular Name: Ropinirole Hydrochloride Ropinirole Hydrochloride

Find On: PubMed — Wikipedia — Google

CAS Numbers: 91374-20-8 , 91374-21-9

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 3.03 8.54 -44.08 2 3 1 34 261.389 7 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 3.53e-01 g/l DrugBank-approved
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Target Dopamine Receptor Selleck Chemicals
Therapy dopamine receptor agonist, antiParkinsonian SMDC Pharmakon
Patent Database Links EP1254661; EP1541197; EP1568689; EP1576985; EP1681051; EP1797871; EP1815854; EP1834638; EP1870096; EP1952813; EP1970055; EP1987815; US2003026850; US2004142904; US2005009870; US2005014786; US2005054658; US2005080087; US2005192338; US2006199798; US200720722 ChEBI
Target Others Selleck Chemicals
Indications parkinsons disease KeyOrganics Bioactives

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 1706 0.43 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 100 0.52 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 36 0.55 Binding ≤ 10μM
DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 100 0.52 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.52 Binding ≤ 10μM
DRD2-1-E Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 83 0.52 Functional ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.62 Functional ≤ 10μM
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 100 0.52 Functional ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 2674 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 100 0.52 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 100 0.52 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 10.3 0.59 Binding ≤ 1μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 29.3 0.56 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 100 0.52 Binding ≤ 1μM
DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 100 0.52 Binding ≤ 1μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 100 0.52 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 2674 0.41 Binding ≤ 10μM
DRD2_BOVIN P20288 Dopamine D2 Receptor, Bovin 6810 0.38 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 100 0.52 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 10.3 0.59 Binding ≤ 10μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 29.3 0.56 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 100 0.52 Binding ≤ 10μM
DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 100 0.52 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 1706 0.43 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 83 0.52 Functional ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 4 0.62 Functional ≤ 10μM
Z50592 Z50592 Oryctolagus Cuniculus 100 0.52 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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

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