UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11979528
11979528
11979534
11979534
11979544
11979544

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N-[(2R)-2-hydroxypropyl]-11-methyl-9-oxo-6-(2-pyridyl)-2-(trifluoromethyl)-6,7-dihydropyrido[2, (6S)-N-[(2R)-2-hydroxypropyl]-11…

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) 3.20 -1.84 -16.91 2 6 0 84 489.519 5 ↓

Analogs

11979534
11979534
11979544
11979544
11979524
11979524

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N-[(2S)-2-hydroxypropyl]-11-methyl-9-oxo-6-(2-pyridyl)-2-(trifluoromethyl)-6,7-dihydropyrido[2, (6S)-N-[(2S)-2-hydroxypropyl]-11…

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) 3.20 -1.9 -19.39 2 6 0 84 489.519 5 ↓

Analogs

11979544
11979544
11979524
11979524
11979528
11979528

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N-[(2R)-2-hydroxypropyl]-11-methyl-9-oxo-6-(2-pyridyl)-2-(trifluoromethyl)-6,7-dihydropyrido[2, (6R)-N-[(2R)-2-hydroxypropyl]-11…

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) 3.20 -1.68 -18.5 2 6 0 84 489.519 5 ↓

Analogs

11979524
11979524
11979528
11979528

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N-[(2S)-2-hydroxypropyl]-11-methyl-9-oxo-6-(2-pyridyl)-2-(trifluoromethyl)-6,7-dihydropyrido[2, (6R)-N-[(2S)-2-hydroxypropyl]-11…

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) 3.20 -1.75 -18.72 2 6 0 84 489.519 5 ↓

Analogs

12023549
12023549

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N-(3-methoxypropyl)-11-methyl-9-oxo-6-(2-pyridyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine- (6S)-N-(3-methoxypropyl)-11-meth…

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) 2.64 -2.03 -19.07 1 6 0 73 435.549 6 ↓

Analogs

12023545
12023545

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N-(3-methoxypropyl)-11-methyl-9-oxo-6-(2-pyridyl)-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine- (6R)-N-(3-methoxypropyl)-11-meth…

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) 2.64 -1.86 -21.61 1 6 0 73 435.549 6 ↓

Analogs

12030435
12030435
12030438
12030438
12030464
12030464

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N-[(1S)-2-hydroxy-1-methyl-ethyl]-11-methyl-9-oxo-6-(2-pyridyl)-2-(trifluoromethyl)-6,7-dihydro (6S)-N-[(1S)-2-hydroxy-1-methyl-…

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) 3.16 -0.99 -17.44 2 6 0 84 489.519 5 ↓

Analogs

12030438
12030438
12030464
12030464
12030432
12030432

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N-[(1R)-2-hydroxy-1-methyl-ethyl]-11-methyl-9-oxo-6-(2-pyridyl)-2-(trifluoromethyl)-6,7-dihydro (6S)-N-[(1R)-2-hydroxy-1-methyl-…

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) 3.16 -1.41 -19.24 2 6 0 84 489.519 5 ↓

Analogs

12030464
12030464
12030432
12030432
12030435
12030435

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N-[(1S)-2-hydroxy-1-methyl-ethyl]-11-methyl-9-oxo-6-(2-pyridyl)-2-(trifluoromethyl)-6,7-dihydro (6R)-N-[(1S)-2-hydroxy-1-methyl-…

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) 3.16 -1.19 -20.8 2 6 0 84 489.519 5 ↓

Analogs

12030432
12030432
12030435
12030435

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N-[(1R)-2-hydroxy-1-methyl-ethyl]-11-methyl-9-oxo-6-(2-pyridyl)-2-(trifluoromethyl)-6,7-dihydro (6R)-N-[(1R)-2-hydroxy-1-methyl-…

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) 3.16 -1.23 -18.46 2 6 0 84 489.519 5 ↓

Parameters Provided:

ring.id = 63884
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 = 63884 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=63884&filter.purchasability=annotated

Embed Link to Results