UCSF

ZINC00135449

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2005 24 Yes

Popular Name: BOLDINE BOLDINE

Find On: PubMed — Wikipedia — Google

CAS Numbers: 16625-69-7 , 476-70-0

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) 2.46 4.96 -48.42 3 5 1 63 328.388 2 ↓
Mid Mid (pH 6-8) 2.46 2.61 -9.18 2 5 0 62 327.38 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 162-164 °C Indofine

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 5 0.48 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 316 0.38 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 400 0.37 Binding ≤ 10μM
Z104283-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 3000 0.32 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 520 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 4.89778819 0.48 Binding ≤ 1μM
ADA1B_RAT P15823 Alpha-1b Adrenergic Receptor, Rat 316.227766 0.38 Binding ≤ 1μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 290 0.38 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 370 0.38 Binding ≤ 1μM
ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 4.89778819 0.48 Binding ≤ 10μM
ADA1B_RAT P15823 Alpha-1b Adrenergic Receptor, Rat 316.227766 0.38 Binding ≤ 10μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 290 0.38 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 370 0.38 Binding ≤ 10μM
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 10000 0.29 Binding ≤ 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

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