UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(2R)-2-dimethylamino-2-(3-fluorophenyl)ethyl]-2,3-dihydrobenzothiophene-2-carboxamide (2S)-N-[(2R)-2-dimethylamino-2-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.21 9.99 -52.27 2 3 1 34 345.463 5 ↓
Hi High (pH 8-9.5) 3.21 7.63 -10.68 1 3 0 32 344.455 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(2S)-2-dimethylamino-2-(3-fluorophenyl)ethyl]-2,3-dihydrobenzothiophene-2-carboxamide (2S)-N-[(2S)-2-dimethylamino-2-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.21 9.95 -54.22 2 3 1 34 345.463 5 ↓
Hi High (pH 8-9.5) 3.21 7.6 -10.28 1 3 0 32 344.455 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(2R)-2-dimethylamino-2-(3-fluorophenyl)ethyl]-2,3-dihydrobenzothiophene-2-carboxamide (2R)-N-[(2R)-2-dimethylamino-2-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.21 10.64 -52.54 2 3 1 34 345.463 5 ↓
Hi High (pH 8-9.5) 3.21 8.4 -10.62 1 3 0 32 344.455 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(2S)-2-dimethylamino-2-(3-fluorophenyl)ethyl]-2,3-dihydrobenzothiophene-2-carboxamide (2R)-N-[(2S)-2-dimethylamino-2-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.21 10.2 -48.32 2 3 1 34 345.463 5 ↓
Hi High (pH 8-9.5) 3.21 8.1 -13.18 1 3 0 32 344.455 5 ↓

Analogs

25383080
25383080
25383084
25383084
25383088
25383088
25383092
25383092
21305738
21305738

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(2S)-2-dimethylamino-2-(4-ethylphenyl)ethyl]-2,3-dihydrobenzothiophene-2-carboxamide (2S)-N-[(2S)-2-dimethylamino-2-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.98 11.56 -45.37 2 3 1 34 355.527 6 ↓
Hi High (pH 8-9.5) 3.98 9.46 -10.22 1 3 0 32 354.519 6 ↓

Analogs

25383080
25383080
25383084
25383084
25383088
25383088
25383092
25383092
21305738
21305738

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(2R)-2-dimethylamino-2-(4-ethylphenyl)ethyl]-2,3-dihydrobenzothiophene-2-carboxamide (2S)-N-[(2R)-2-dimethylamino-2-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.98 12 -47.01 2 3 1 34 355.527 6 ↓
Hi High (pH 8-9.5) 3.98 9.73 -10.43 1 3 0 32 354.519 6 ↓

Analogs

25383080
25383080
25383084
25383084
25383088
25383088
25383092
25383092
21305738
21305738

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(2S)-2-dimethylamino-2-(4-ethylphenyl)ethyl]-2,3-dihydrobenzothiophene-2-carboxamide (2R)-N-[(2S)-2-dimethylamino-2-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.98 11.56 -44.88 2 3 1 34 355.527 6 ↓
Hi High (pH 8-9.5) 3.98 9.47 -10.57 1 3 0 32 354.519 6 ↓

Analogs

25383080
25383080
25383084
25383084
25383088
25383088
25383092
25383092
21305738
21305738

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(2R)-2-dimethylamino-2-(4-ethylphenyl)ethyl]-2,3-dihydrobenzothiophene-2-carboxamide (2R)-N-[(2R)-2-dimethylamino-2-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.98 11.99 -50.02 2 3 1 34 355.527 6 ↓
Hi High (pH 8-9.5) 3.98 9.72 -11.1 1 3 0 32 354.519 6 ↓

Analogs

13011230
13011230
13011231
13011231
13011233
13011233
25517865
25517865
25517869
25517869

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(2R)-2-diethylamino-2-phenyl-ethyl]-2,3-dihydrobenzothiophene-2-carboxamide (2S)-N-[(2R)-2-diethylamino-2-ph…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.82 11.46 -40.9 2 3 1 34 355.527 7 ↓

Analogs

13011231
13011231
13011233
13011233
13011228
13011228

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(2S)-2-diethylamino-2-phenyl-ethyl]-2,3-dihydrobenzothiophene-2-carboxamide (2S)-N-[(2S)-2-diethylamino-2-ph…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.82 11.26 -41.19 2 3 1 34 355.527 7 ↓

Analogs

13011233
13011233
25517865
25517865
25517869
25517869
13011228
13011228
13011230
13011230

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(2R)-2-diethylamino-2-phenyl-ethyl]-2,3-dihydrobenzothiophene-2-carboxamide (2R)-N-[(2R)-2-diethylamino-2-ph…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.82 11.58 -42.42 2 3 1 34 355.527 7 ↓

Analogs

25383080
25383080
25383084
25383084
25383088
25383088
25383092
25383092
25517865
25517865

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(2S)-2-diethylamino-2-phenyl-ethyl]-2,3-dihydrobenzothiophene-2-carboxamide (2R)-N-[(2S)-2-diethylamino-2-ph…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.82 11.18 -39.53 2 3 1 34 355.527 7 ↓

Parameters Provided:

ring.id = 102621
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 = 102621 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=102621&filter.purchasability=annotated

Embed Link to Results