UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2,2-trifluoro-1-[1-[2-[(2R)-2-methylmorpholin-4-yl]-2-oxo-ethyl]triazol-4-yl]ethanone 2,2,2-trifluoro-1-[1-[2-[(2R)-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) 0.10 2.64 -19.47 0 7 0 77 306.244 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2,2-trifluoro-1-[1-[2-[(2S)-2-methylmorpholin-4-yl]-2-oxo-ethyl]triazol-4-yl]ethanone 2,2,2-trifluoro-1-[1-[2-[(2S)-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) 0.10 2.64 -19.33 0 7 0 77 306.244 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2,2-trifluoro-1-[1-(2-morpholino-2-oxo-ethyl)triazol-4-yl]ethanone 2,2,2-trifluoro-1-[1-(2-morpholi…

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) -0.26 2.02 -19.51 0 7 0 77 292.217 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-morpholino-2-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]propan-1-one (2S)-1-morpholino-2-[4-(2,2,2-tr…

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) 0.10 2.18 -13.7 0 7 0 77 306.244 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-morpholino-2-[4-(2,2,2-trifluoroacetyl)triazol-1-yl]propan-1-one (2R)-1-morpholino-2-[4-(2,2,2-tr…

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) 0.10 2.21 -9.22 0 7 0 77 306.244 4 ↓

Analogs

52221606
52221606

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-K15078877-001-01-2 BRD-K15078877-001-01-2

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) -0.88 1.56 -20.64 0 8 0 87 254.246 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-1-[(2R)-2-methylmorpholin-4-yl]ethanone 2-[4-(1-amino-1-methyl-ethyl)tri…

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) -0.16 0.98 -60.75 3 7 1 88 268.341 3 ↓
Hi High (pH 8-9.5) -0.16 0.73 -18.05 2 7 0 86 267.333 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-1-[(2S)-2-methylmorpholin-4-yl]ethanone 2-[4-(1-amino-1-methyl-ethyl)tri…

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) -0.16 0.98 -60.48 3 7 1 88 268.341 3 ↓
Hi High (pH 8-9.5) -0.16 0.73 -17.98 2 7 0 86 267.333 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-1-morpholino-ethanone 2-[4-(1-amino-1-methyl-ethyl)tri…

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) -0.52 0.26 -63.93 3 7 1 88 254.314 3 ↓
Hi High (pH 8-9.5) -0.52 0 -19.24 2 7 0 86 253.306 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-1-morpholino-propan-1-one (2S)-2-[4-(1-amino-1-methyl-ethy…

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) -0.16 0.52 -52.32 3 7 1 88 268.341 3 ↓
Hi High (pH 8-9.5) -0.16 0.26 -13.67 2 7 0 86 267.333 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-(1-amino-1-methyl-ethyl)triazol-1-yl]-1-morpholino-propan-1-one (2R)-2-[4-(1-amino-1-methyl-ethy…

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) -0.16 0.56 -45.25 3 7 1 88 268.341 3 ↓
Hi High (pH 8-9.5) -0.16 0.31 -8.73 2 7 0 86 267.333 3 ↓

Parameters Provided:

ring.id = 103902
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 = 103902 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=103902&filter.purchasability=annotated

Embed Link to Results