UCSF

ZINC01995323

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 10th, 2004 16 Yes

Popular Name: (+-)-trans-9-Oxaergoline hydrochloride; (6-aRs,10-ars)-4,6,6a,8,9,10a-hexahydro-7H-indolo(3,4-gh)(1,4)benzoxazine hydrochloride; 7H-Indolo(3,4-gh)(1,4)benzoxazine, 4,6,6a,8,9,10a-hexahydro-, monohydrochloride, (+-)-, (6-ars,10-ars); LS-83641 (+-)-trans-9-Oxaergoline hydroch…

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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) 1.66 -3.2 -44.84 3 3 1 41 215.276 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 55 0.64 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 55 0.64 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7000 0.45 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 60 0.63 Binding ≤ 10μM
DRD4-1-E Dopamine D4 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 60 0.63 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 60 0.63 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 300 0.57 Functional ≤ 10μM
DRD2-23-E Dopamine D2 Receptor (cluster #23 Of 24), Eukaryotic Eukaryotes 60 0.63 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 55 0.64 Binding ≤ 1μM
ADA2A_BOVIN Q28838 Alpha-2a Adrenergic Receptor, Bovin 55 0.64 Binding ≤ 1μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 59.6 0.63 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 59.6 0.63 Binding ≤ 1μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 59.6 0.63 Binding ≤ 1μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 59.6 0.63 Binding ≤ 1μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 59.6 0.63 Binding ≤ 1μM
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 55 0.64 Binding ≤ 10μM
ADA2A_BOVIN Q28838 Alpha-2a Adrenergic Receptor, Bovin 55 0.64 Binding ≤ 10μM
DRD1_BOVIN Q95136 Dopamine D1 Receptor, Bovin 7000 0.45 Binding ≤ 10μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 5000 0.46 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 5000 0.46 Binding ≤ 10μM
DRD2_BOVIN P20288 Dopamine D2 Receptor, Bovin 7000 0.45 Binding ≤ 10μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 5000 0.46 Binding ≤ 10μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 5000 0.46 Binding ≤ 10μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 5000 0.46 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 300 0.57 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% )