UCSF

ZINC64540604

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 28 Yes

Popular Name: 1-methyl-4-[(6S)-8-(1-methyl-1,2,4-triazol-3-yl)-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazine 1-methyl-4-[(6S)-8-(1-methyl-1,2…

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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 12.63 -44.51 1 5 1 38 392.552 2 ↓
Hi High (pH 8-9.5) 3.34 10.27 -11 0 5 0 37 391.544 2 ↓

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 0 0.00 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
DRD2-6-E Dopamine D2 Receptor (cluster #6 Of 24), Eukaryotic Eukaryotes 6 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 0.1 0.50 Binding ≤ 1μM
ADA1B_MESAU P18841 Alpha-1b Adrenergic Receptor, Mesau 1.2 0.45 Binding ≤ 1μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 0.32 0.47 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 5.9 0.41 Binding ≤ 1μM
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 0.1 0.50 Binding ≤ 10μM
ADA1B_MESAU P18841 Alpha-1b Adrenergic Receptor, Mesau 1.2 0.45 Binding ≤ 10μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 0.32 0.47 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 5.9 0.41 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events

Rings

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

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