UCSF

ZINC27191414

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 14th, 2009 20 Yes

Popular Name: butylBLAH butylBLAH

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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 5.82 -8.47 1 3 0 28 270.376 3 ↓
Mid Mid (pH 6-8) 3.34 8.14 -40.68 2 3 1 29 271.384 3 ↓

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 46 0.51 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 46 0.51 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 33 0.52 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 33 0.52 Binding ≤ 10μM
DRD4-1-E Dopamine D4 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 33 0.52 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 33 0.52 Binding ≤ 10μM
DRD2-23-E Dopamine D2 Receptor (cluster #23 Of 24), Eukaryotic Eukaryotes 33 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 46 0.51 Binding ≤ 1μM
ADA2A_BOVIN Q28838 Alpha-2a Adrenergic Receptor, Bovin 46 0.51 Binding ≤ 1μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 33 0.52 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 33 0.52 Binding ≤ 1μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 33 0.52 Binding ≤ 1μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 33 0.52 Binding ≤ 1μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 33 0.52 Binding ≤ 1μM
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 46 0.51 Binding ≤ 10μM
ADA2A_BOVIN Q28838 Alpha-2a Adrenergic Receptor, Bovin 46 0.51 Binding ≤ 10μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 33 0.52 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 33 0.52 Binding ≤ 10μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 33 0.52 Binding ≤ 10μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 33 0.52 Binding ≤ 10μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 33 0.52 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events

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