UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-4-[(5R)-3-phenyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine 1-methyl-4-[(5R)-3-phenyl-5,6-di…

Find On: PubMed — Wikipedia — Google

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 0.45 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 7 0.41 Binding ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 2 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 0.5 0.47 Binding ≤ 1μM
ADA1B_MESAU P18841 Alpha-1b Adrenergic Receptor, Mesau 0.4 0.47 Binding ≤ 1μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 6.6 0.41 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 1.8 0.44 Binding ≤ 1μM
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 0.5 0.47 Binding ≤ 10μM
ADA1B_MESAU P18841 Alpha-1b Adrenergic Receptor, Mesau 0.4 0.47 Binding ≤ 10μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 6.6 0.41 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 1.8 0.44 Binding ≤ 10μM

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) 5.50 13.91 -41.04 1 2 1 8 387.572 2 ↓
Hi High (pH 8-9.5) 5.50 11.56 -4.99 0 2 0 6 386.564 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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 0.45 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 7 0.41 Binding ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 2 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 0.5 0.47 Binding ≤ 1μM
ADA1B_MESAU P18841 Alpha-1b Adrenergic Receptor, Mesau 0.4 0.47 Binding ≤ 1μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 6.6 0.41 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 1.8 0.44 Binding ≤ 1μM
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 0.5 0.47 Binding ≤ 10μM
ADA1B_MESAU P18841 Alpha-1b Adrenergic Receptor, Mesau 0.4 0.47 Binding ≤ 10μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 6.6 0.41 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 1.8 0.44 Binding ≤ 10μM

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) 5.50 13.96 -41.19 1 2 1 8 387.572 2 ↓
Hi High (pH 8-9.5) 5.50 11.59 -5.03 0 2 0 6 386.564 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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 1 0.43 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 6 0.40 Binding ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 6 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 1.1 0.43 Binding ≤ 1μM
ADA1B_MESAU P18841 Alpha-1b Adrenergic Receptor, Mesau 0.82 0.44 Binding ≤ 1μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 5.9 0.40 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 6.3 0.40 Binding ≤ 1μM
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 1.1 0.43 Binding ≤ 10μM
ADA1B_MESAU P18841 Alpha-1b Adrenergic Receptor, Mesau 0.82 0.44 Binding ≤ 10μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 5.9 0.40 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 6.3 0.40 Binding ≤ 10μM

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) 5.95 14.59 -41.1 1 2 1 8 401.599 2 ↓
Hi High (pH 8-9.5) 5.95 12.23 -5.09 0 2 0 6 400.591 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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 1 0.43 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 6 0.40 Binding ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 6 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 1.1 0.43 Binding ≤ 1μM
ADA1B_MESAU P18841 Alpha-1b Adrenergic Receptor, Mesau 0.82 0.44 Binding ≤ 1μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 5.9 0.40 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 6.3 0.40 Binding ≤ 1μM
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 1.1 0.43 Binding ≤ 10μM
ADA1B_MESAU P18841 Alpha-1b Adrenergic Receptor, Mesau 0.82 0.44 Binding ≤ 10μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 5.9 0.40 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 6.3 0.40 Binding ≤ 10μM

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) 5.95 14.6 -41.15 1 2 1 8 401.599 2 ↓
Hi High (pH 8-9.5) 5.95 12.24 -5.05 0 2 0 6 400.591 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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 2 0.41 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.42 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 16 0.36 Binding ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 2 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 1.5 0.41 Binding ≤ 1μM
ADA1B_MESAU P18841 Alpha-1b Adrenergic Receptor, Mesau 1.2 0.42 Binding ≤ 1μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 16 0.36 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 2 0.41 Binding ≤ 1μM
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 1.5 0.41 Binding ≤ 10μM
ADA1B_MESAU P18841 Alpha-1b Adrenergic Receptor, Mesau 1.2 0.42 Binding ≤ 10μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 16 0.36 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 2 0.41 Binding ≤ 10μM

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) 6.30 15.22 -40.33 1 2 1 8 415.626 2 ↓
Hi High (pH 8-9.5) 6.30 12.86 -4.59 0 2 0 6 414.618 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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 2 0.41 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.42 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 16 0.36 Binding ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 2 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 1.5 0.41 Binding ≤ 1μM
ADA1B_MESAU P18841 Alpha-1b Adrenergic Receptor, Mesau 1.2 0.42 Binding ≤ 1μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 16 0.36 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 2 0.41 Binding ≤ 1μM
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 1.5 0.41 Binding ≤ 10μM
ADA1B_MESAU P18841 Alpha-1b Adrenergic Receptor, Mesau 1.2 0.42 Binding ≤ 10μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 16 0.36 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 2 0.41 Binding ≤ 10μM

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) 6.30 15.2 -39.04 1 2 1 8 415.626 2 ↓
Hi High (pH 8-9.5) 6.30 12.83 -4.64 0 2 0 6 414.618 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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 0.42 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7 0.38 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 25 0.35 Binding ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 5 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 1 0.42 Binding ≤ 1μM
ADA1B_MESAU P18841 Alpha-1b Adrenergic Receptor, Mesau 6.9 0.38 Binding ≤ 1μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 25 0.35 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 4.6 0.39 Binding ≤ 1μM
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 1 0.42 Binding ≤ 10μM
ADA1B_MESAU P18841 Alpha-1b Adrenergic Receptor, Mesau 6.9 0.38 Binding ≤ 10μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 25 0.35 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 4.6 0.39 Binding ≤ 10μM

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) 6.30 15.13 -39.14 1 2 1 8 415.626 2 ↓
Hi High (pH 8-9.5) 6.30 12.77 -4.44 0 2 0 6 414.618 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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 0.42 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7 0.38 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 25 0.35 Binding ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 5 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 1 0.42 Binding ≤ 1μM
ADA1B_MESAU P18841 Alpha-1b Adrenergic Receptor, Mesau 6.9 0.38 Binding ≤ 1μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 25 0.35 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 4.6 0.39 Binding ≤ 1μM
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 1 0.42 Binding ≤ 10μM
ADA1B_MESAU P18841 Alpha-1b Adrenergic Receptor, Mesau 6.9 0.38 Binding ≤ 10μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 25 0.35 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 4.6 0.39 Binding ≤ 10μM

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) 6.30 15.14 -41 1 2 1 8 415.626 2 ↓
Hi High (pH 8-9.5) 6.30 12.8 -4.18 0 2 0 6 414.618 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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…

Find On: PubMed — Wikipedia — Google

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

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 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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

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 14.54 -40.6 1 2 1 8 401.599 2 ↓
Hi High (pH 8-9.5) 5.90 12.19 -4.59 0 2 0 6 400.591 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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 1 0.43 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 9 0.39 Binding ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 3 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 0.95 0.44 Binding ≤ 1μM
ADA1B_MESAU P18841 Alpha-1b Adrenergic Receptor, Mesau 0.95 0.44 Binding ≤ 1μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 9.4 0.39 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 3.4 0.41 Binding ≤ 1μM
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 0.95 0.44 Binding ≤ 10μM
ADA1B_MESAU P18841 Alpha-1b Adrenergic Receptor, Mesau 0.95 0.44 Binding ≤ 10μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 9.4 0.39 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 3.4 0.41 Binding ≤ 10μM

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) 5.92 14.61 -41.21 1 2 1 8 401.599 2 ↓
Hi High (pH 8-9.5) 5.92 12.25 -5.05 0 2 0 6 400.591 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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 1 0.43 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 9 0.39 Binding ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 3 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 0.95 0.44 Binding ≤ 1μM
ADA1B_MESAU P18841 Alpha-1b Adrenergic Receptor, Mesau 0.95 0.44 Binding ≤ 1μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 9.4 0.39 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 3.4 0.41 Binding ≤ 1μM
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 0.95 0.44 Binding ≤ 10μM
ADA1B_MESAU P18841 Alpha-1b Adrenergic Receptor, Mesau 0.95 0.44 Binding ≤ 10μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 9.4 0.39 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 3.4 0.41 Binding ≤ 10μM

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) 5.92 14.59 -41.14 1 2 1 8 401.599 2 ↓
Hi High (pH 8-9.5) 5.92 12.24 -5.07 0 2 0 6 400.591 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-4-[(6R)-8-(2,4,6-trimethylphenyl)-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazine 1-methyl-4-[(6R)-8-(2,4,6-trimet…

Find On: PubMed — Wikipedia — Google

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 2 0.39 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.39 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 13 0.36 Binding ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 5 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 2 0.39 Binding ≤ 1μM
ADA1B_MESAU P18841 Alpha-1b Adrenergic Receptor, Mesau 1.8 0.39 Binding ≤ 1μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 13 0.36 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 4.9 0.38 Binding ≤ 1μM
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 2 0.39 Binding ≤ 10μM
ADA1B_MESAU P18841 Alpha-1b Adrenergic Receptor, Mesau 1.8 0.39 Binding ≤ 10μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 13 0.36 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 4.9 0.38 Binding ≤ 10μM

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) 6.70 15.77 -39.24 1 2 1 8 429.653 2 ↓
Hi High (pH 8-9.5) 6.70 13.42 -4.46 0 2 0 6 428.645 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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 2 0.39 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.39 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 13 0.36 Binding ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 5 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 2 0.39 Binding ≤ 1μM
ADA1B_MESAU P18841 Alpha-1b Adrenergic Receptor, Mesau 1.8 0.39 Binding ≤ 1μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 13 0.36 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 4.9 0.38 Binding ≤ 1μM
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 2 0.39 Binding ≤ 10μM
ADA1B_MESAU P18841 Alpha-1b Adrenergic Receptor, Mesau 1.8 0.39 Binding ≤ 10μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 13 0.36 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 4.9 0.38 Binding ≤ 10μM

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) 6.70 15.83 -41.02 1 2 1 8 429.653 2 ↓
Hi High (pH 8-9.5) 6.70 13.45 -4.27 0 2 0 6 428.645 2 ↓

Parameters Provided:

ring.id = 369169
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 369169 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=369169&filter.purchasability=annotated

Embed Link to Results