Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_nd2sa40kepdiclt0crmg5aet23, O_RDWR) failed: No such file or directory (2) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109

Warning: session_write_close() [function.session-write-close]: Failed to write session data (files). Please verify that the current setting of session.save_path is correct (/tmp/session) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109
Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

33854334
33854334

Draw Identity 99% 90% 80% 70%

Popular Name: [(7R,8R)-7-phenyl-8-bicyclo[2.2.2]octanyl]methanamine [(7R,8R)-7-phenyl-8-bicyclo[2.2.…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 5930 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 270 0.57 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 1195 0.52 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) 3.10 6.62 -47.07 3 1 1 28 216.348 2 ↓

Analogs

36683927
36683927
36683928
36683928
36684048
36684048
36684049
36684049

Draw Identity 99% 90% 80% 70%

Popular Name: [(7R,8R)-7-(3-chlorophenyl)-8-bicyclo[2.2.2]octanyl]methanamine [(7R,8R)-7-(3-chlorophenyl)-8-bi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 960 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 117 0.57 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 117 0.57 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) 3.76 7.15 -48.06 3 1 1 28 250.793 2 ↓

Analogs

39391184
39391184
39391185
39391185

Draw Identity 99% 90% 80% 70%

Popular Name: [(7R,8R)-7-(4-chlorophenyl)-8-bicyclo[2.2.2]octanyl]methanamine [(7R,8R)-7-(4-chlorophenyl)-8-bi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 71 0.59 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 12.9 0.65 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 12.9 0.65 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) 3.78 7.15 -49.32 3 1 1 28 250.793 2 ↓

Analogs

36988331
36988331
36988332
36988332
36988375
36988375
36988376
36988376

Draw Identity 99% 90% 80% 70%

Popular Name: [(7R,8R)-7-(3,4-dichlorophenyl)-8-bicyclo[2.2.2]octanyl]methanamine [(7R,8R)-7-(3,4-dichlorophenyl)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 98 0.55 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 21.5 0.60 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 21.5 0.60 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) 4.39 7.59 -51.44 3 1 1 28 285.238 2 ↓

Analogs

33854334
33854334

Draw Identity 99% 90% 80% 70%

Popular Name: [(7R,8S)-7-phenyl-8-bicyclo[2.2.2]octanyl]methanamine [(7R,8S)-7-phenyl-8-bicyclo[2.2.…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 5930 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 270 0.57 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 1195 0.52 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) 3.10 6.28 -43.99 3 1 1 28 216.348 2 ↓

Analogs

36683927
36683927
36683928
36683928
36684048
36684048
36684049
36684049

Draw Identity 99% 90% 80% 70%

Popular Name: [(7R,8S)-7-(3-chlorophenyl)-8-bicyclo[2.2.2]octanyl]methanamine [(7R,8S)-7-(3-chlorophenyl)-8-bi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 960 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 117 0.57 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 117 0.57 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) 3.76 6.79 -46.87 3 1 1 28 250.793 2 ↓

Analogs

34328132
34328132
34328133
34328133
36684050
36684050
36684051
36684051
39391184
39391184

Draw Identity 99% 90% 80% 70%

Popular Name: [(7R,8S)-7-(4-chlorophenyl)-8-bicyclo[2.2.2]octanyl]methanamine [(7R,8S)-7-(4-chlorophenyl)-8-bi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 71 0.59 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 12.9 0.65 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 12.9 0.65 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) 3.78 6.8 -46.22 3 1 1 28 250.793 2 ↓

Analogs

36988331
36988331
36988332
36988332
36988375
36988375
36988376
36988376

Draw Identity 99% 90% 80% 70%

Popular Name: [(7R,8S)-7-(3,4-dichlorophenyl)-8-bicyclo[2.2.2]octanyl]methanamine [(7R,8S)-7-(3,4-dichlorophenyl)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 98 0.55 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 21.5 0.60 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 21.5 0.60 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) 4.39 7.25 -49.02 3 1 1 28 285.238 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(7R,8S)-7-(4-methoxyphenyl)-8-bicyclo[2.2.2]octanyl]methanamine [(7R,8S)-7-(4-methoxyphenyl)-8-b…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 249 0.51 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 249 0.51 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 1500 0.45 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) 3.16 5.58 -45.43 3 2 1 37 246.374 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[2.2.2]octanyl]-N,N-dimethyl-methanamine 1-[(7S,8R)-8-(4-methoxyphenyl)-7…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 380 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 380 0.45 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 1430 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) 4.38 9.53 -35.98 1 2 1 14 274.428 4 ↓

Parameters Provided:

ring.id = 227697
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 = 227697 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=227697&filter.purchasability=annotated

Embed Link to Results