UCSF

ZINC27189489

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 14th, 2009 17 Yes

Popular Name: methylBLAH methylBLAH

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) 1.90 3.66 -9.11 1 3 0 28 228.295 0 ↓
Mid Mid (pH 6-8) 1.90 6.05 -41.3 2 3 1 29 229.303 0 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 27 0.62 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 27 0.62 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2500 0.46 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 800 0.50 Binding ≤ 10μM
DRD4-1-E Dopamine D4 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 800 0.50 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 800 0.50 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 17 0.64 Functional ≤ 10μM
DRD2-23-E Dopamine D2 Receptor (cluster #23 Of 24), Eukaryotic Eukaryotes 800 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 27 0.62 Binding ≤ 1μM
ADA2A_BOVIN Q28838 Alpha-2a Adrenergic Receptor, Bovin 27 0.62 Binding ≤ 1μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 28.9 0.62 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 28.9 0.62 Binding ≤ 1μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 28.9 0.62 Binding ≤ 1μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 28.9 0.62 Binding ≤ 1μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 28.9 0.62 Binding ≤ 1μM
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 27 0.62 Binding ≤ 10μM
ADA2A_BOVIN Q28838 Alpha-2a Adrenergic Receptor, Bovin 27 0.62 Binding ≤ 10μM
DRD1_BOVIN Q95136 Dopamine D1 Receptor, Bovin 2500 0.46 Binding ≤ 10μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 28.9 0.62 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 28.9 0.62 Binding ≤ 10μM
DRD2_BOVIN P20288 Dopamine D2 Receptor, Bovin 2500 0.46 Binding ≤ 10μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 28.9 0.62 Binding ≤ 10μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 28.9 0.62 Binding ≤ 10μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 28.9 0.62 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 17 0.64 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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