UCSF

ZINC64548844

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 24 Yes

Popular Name: [(5S)-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methanamine [(5S)-5-(4-methylpiperazin-1-yl)…

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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) 2.89 8.5 -101.1 4 3 2 35 341.524 2 ↓
Hi High (pH 8-9.5) 2.89 5.74 -4.29 2 3 0 32 339.508 2 ↓
Hi High (pH 8-9.5) 2.89 6.14 -47.83 3 3 1 34 340.516 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 0 0.00 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 35 0.43 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 0.58 Binding ≤ 1μM
ADA1B_MESAU P18841 Alpha-1b Adrenergic Receptor, Mesau 0.1 0.58 Binding ≤ 1μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 0.15 0.57 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 35 0.43 Binding ≤ 1μM
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 0.1 0.58 Binding ≤ 10μM
ADA1B_MESAU P18841 Alpha-1b Adrenergic Receptor, Mesau 0.1 0.58 Binding ≤ 10μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 0.15 0.57 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 35 0.43 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.