UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-(4-methoxyphenyl)-2-morpholino-ethyl]pyridine-3-carboxamide N-[(2S)-2-(4-methoxyphenyl)-2-mo…

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) 1.41 3.61 -11.52 1 6 0 64 341.411 6 ↓
Lo Low (pH 4.5-6) 1.41 5.54 -47.65 2 6 1 65 342.419 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-(4-methoxyphenyl)-2-morpholino-ethyl]pyridine-3-carboxamide N-[(2R)-2-(4-methoxyphenyl)-2-mo…

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) 1.41 3.87 -11.97 1 6 0 64 341.411 6 ↓
Lo Low (pH 4.5-6) 1.41 5.98 -49.54 2 6 1 65 342.419 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholino-ethyl]pyridine-3-carboxamide N-[(2S)-2-(3,4-dimethoxyphenyl)-…

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) 1.00 3.19 -13.43 1 7 0 73 371.437 7 ↓
Lo Low (pH 4.5-6) 1.00 5.49 -56.76 2 7 1 74 372.445 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-(3,4-dimethoxyphenyl)-2-morpholino-ethyl]pyridine-3-carboxamide N-[(2R)-2-(3,4-dimethoxyphenyl)-…

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) 1.00 3.51 -13.58 1 7 0 73 371.437 7 ↓
Lo Low (pH 4.5-6) 1.00 5.47 -51.21 2 7 1 74 372.445 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(difluoromethylsulfanyl)-N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholino-ethyl]pyridine-3-carboxamide 2-(difluoromethylsulfanyl)-N-[(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) 2.44 5.29 -18.1 1 7 0 73 453.511 9 ↓
Lo Low (pH 4.5-6) 2.44 7.26 -57.99 2 7 1 74 454.519 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(difluoromethylsulfanyl)-N-[(2R)-2-(3,4-dimethoxyphenyl)-2-morpholino-ethyl]pyridine-3-carboxamide 2-(difluoromethylsulfanyl)-N-[(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) 2.44 5.34 -18.73 1 7 0 73 453.511 9 ↓
Lo Low (pH 4.5-6) 2.44 7.3 -58.92 2 7 1 74 454.519 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholino-ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide N-[(2S)-2-(3,4-dimethoxyphenyl)-…

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) 2.32 3.07 -14.56 1 8 0 82 469.46 10 ↓
Lo Low (pH 4.5-6) 2.32 5.37 -62.39 2 8 1 83 470.468 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-(3,4-dimethoxyphenyl)-2-morpholino-ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide N-[(2R)-2-(3,4-dimethoxyphenyl)-…

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) 2.32 3.4 -14.51 1 8 0 82 469.46 10 ↓
Lo Low (pH 4.5-6) 2.32 5.36 -54.8 2 8 1 83 470.468 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholino-ethyl]-6-methyl-pyridine-3-carboxamide N-[(2S)-2-(3,4-dimethoxyphenyl)-…

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) 1.05 3.8 -13.34 1 7 0 73 385.464 7 ↓
Lo Low (pH 4.5-6) 1.05 6.1 -56.76 2 7 1 74 386.472 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-(3,4-dimethoxyphenyl)-2-morpholino-ethyl]-6-methyl-pyridine-3-carboxamide N-[(2R)-2-(3,4-dimethoxyphenyl)-…

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) 1.05 4.13 -13.44 1 7 0 73 385.464 7 ↓
Lo Low (pH 4.5-6) 1.05 6.09 -51.21 2 7 1 74 386.472 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-(3-chlorophenyl)-2-morpholino-ethyl]pyridine-3-carboxamide N-[(2S)-2-(3-chlorophenyl)-2-mor…

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) 2.01 4.79 -10.03 1 5 0 54 345.83 5 ↓
Lo Low (pH 4.5-6) 2.01 6.71 -45.22 2 5 1 56 346.838 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-(3-chlorophenyl)-2-morpholino-ethyl]pyridine-3-carboxamide N-[(2R)-2-(3-chlorophenyl)-2-mor…

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) 2.01 4.26 -10.54 1 5 0 54 345.83 5 ↓
Lo Low (pH 4.5-6) 2.01 6.73 -45.96 2 5 1 56 346.838 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methylsulfanyl-N-[(2S)-2-morpholino-2-(p-tolyl)ethyl]pyridine-3-carboxamide 2-methylsulfanyl-N-[(2S)-2-morph…

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) 2.69 6.09 -11.68 1 5 0 54 371.506 6 ↓
Lo Low (pH 4.5-6) 2.69 8.01 -45.76 2 5 1 56 372.514 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methylsulfanyl-N-[(2R)-2-morpholino-2-(p-tolyl)ethyl]pyridine-3-carboxamide 2-methylsulfanyl-N-[(2R)-2-morph…

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) 2.69 5.56 -12 1 5 0 54 371.506 6 ↓
Lo Low (pH 4.5-6) 2.69 8.03 -46.54 2 5 1 56 372.514 6 ↓

Analogs

25860006
25860006
25860011
25860011

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-(3-methoxyphenyl)-2-morpholino-ethyl]-2-methylsulfanyl-pyridine-3-carboxamide N-[(2S)-2-(3-methoxyphenyl)-2-mo…

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) 2.27 4.73 -11.45 1 6 0 64 387.505 7 ↓
Lo Low (pH 4.5-6) 2.27 6.64 -45.77 2 6 1 65 388.513 7 ↓

Analogs

25860006
25860006
25860011
25860011

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-(3-methoxyphenyl)-2-morpholino-ethyl]-2-methylsulfanyl-pyridine-3-carboxamide N-[(2R)-2-(3-methoxyphenyl)-2-mo…

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) 2.27 4.74 -11.77 1 6 0 64 387.505 7 ↓
Lo Low (pH 4.5-6) 2.27 6.66 -46.62 2 6 1 65 388.513 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(2R)-2-(4-chlorophenyl)-2-morpholino-ethyl]pyridine-3-carboxamide 2-chloro-N-[(2R)-2-(4-chlorophen…

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) 3.00 4.7 -14.08 1 5 0 54 380.275 5 ↓
Lo Low (pH 4.5-6) 3.00 7.14 -52.72 2 5 1 56 381.283 5 ↓

Parameters Provided:

ring.id = 45520
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 = 45520 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=45520&filter.purchasability=annotated

Embed Link to Results