UCSF

ZINC49590110

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2010 33 Yes

Popular Name: USAN) USAN)

Find On: PubMed — Wikipedia — Google

CAS Number: 70801-02-4

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) 4.36 12.63 -8.61 1 3 0 28 450.504 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 14 0.33 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 14 0.33 Binding ≤ 10μM
DRD4-1-E Dopamine D4 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 14 0.33 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 14 0.33 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 5), Other Other 14 0.33 Binding ≤ 10μM
DRD2-20-E Dopamine D2 Receptor (cluster #20 Of 24), Eukaryotic Eukaryotes 14 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 12 0.34 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 12 0.34 Binding ≤ 1μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 12 0.34 Binding ≤ 1μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 12 0.34 Binding ≤ 1μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 12 0.34 Binding ≤ 1μM
Z50597 Z50597 Rattus Norvegicus 14 0.33 Binding ≤ 1μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 12 0.34 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 12 0.34 Binding ≤ 10μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 12 0.34 Binding ≤ 10μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 12 0.34 Binding ≤ 10μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 12 0.34 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 14 0.33 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events

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

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