UCSF

ZINC64549305

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 29 Yes

Popular Name: 1-methyl-4-[(6R)-8-(o-tolyl)-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazine 1-methyl-4-[(6R)-8-(o-tolyl)-5,6…

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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) 5.90 14.56 -39 1 2 1 8 401.599 2 ↓
Hi High (pH 8-9.5) 5.90 12.2 -4.69 0 2 0 6 400.591 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 1 0.43 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 5 0.40 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 32 0.36 Binding ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 2 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 0.87 0.44 Binding ≤ 1μM
ADA1B_MESAU P18841 Alpha-1b Adrenergic Receptor, Mesau 4.9 0.40 Binding ≤ 1μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 32 0.36 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 1.6 0.42 Binding ≤ 1μM
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 0.87 0.44 Binding ≤ 10μM
ADA1B_MESAU P18841 Alpha-1b Adrenergic Receptor, Mesau 4.9 0.40 Binding ≤ 10μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 32 0.36 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 1.6 0.42 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.