UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 10-isopropyl-6-(2-methoxyphenyl)-5-thia-2,9,10-triazabicyclo[5.3.0]dec-11-ene-3,8-dione 10-isopropyl-6-(2-methoxyphenyl)…

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) 2.21 3.58 -8.21 2 6 0 76 333.413 3 ↓
Hi High (pH 8-9.5) 2.39 2 -52.86 1 6 -1 83 332.405 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 10-isopropyl-6-(2-methoxyphenyl)-5-thia-2,9,10-triazabicyclo[5.3.0]dec-11-ene-3,8-dione 10-isopropyl-6-(2-methoxyphenyl)…

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) 2.21 4.6 -9.17 2 6 0 76 333.413 3 ↓
Hi High (pH 8-9.5) 2.39 2.91 -51.72 1 6 -1 83 332.405 3 ↓

Analogs

5686568
5686568

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-7-hydroxy-4-(p-tolyl)-1-sec-butyl-4,6-dihydro-2H-pyrazolo[5,4-e][1,4]thiazepin-3-one (4R)-7-hydroxy-4-(p-tolyl)-1-sec…

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) 3.15 5.21 -8.63 2 5 0 67 331.441 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-hydroxy-3,5-dimethoxy-phenyl)-3-methyl-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one (4S)-4-(4-hydroxy-3,5-dimethoxy-…

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) 1.06 2.32 -11.62 3 7 0 96 335.385 3 ↓
Ref Reference (pH 7) 1.25 -0.13 -11.22 3 7 0 100 335.385 3 ↓
Mid Mid (pH 6-8) 1.25 -0.2 -12.88 3 7 0 100 335.385 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-hydroxy-3,5-dimethoxy-phenyl)-3-methyl-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one (4R)-4-(4-hydroxy-3,5-dimethoxy-…

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) 1.06 2.28 -11.36 3 7 0 96 335.385 3 ↓
Ref Reference (pH 7) 1.25 -0.15 -11.05 3 7 0 100 335.385 3 ↓
Mid Mid (pH 6-8) 1.25 -0.2 -12.52 3 7 0 100 335.385 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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) 1.88 5.94 -11.57 2 6 0 84 317.37 3 ↓
Mid Mid (pH 6-8) 2.06 3.46 -10.94 2 6 0 88 317.37 3 ↓
Mid Mid (pH 6-8) 1.88 5.87 -12.57 2 6 0 84 317.37 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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) 1.88 5.88 -11.48 2 6 0 84 317.37 3 ↓
Mid Mid (pH 6-8) 1.88 5.87 -12.89 2 6 0 84 317.37 3 ↓
Mid Mid (pH 6-8) 2.06 3.4 -13.13 2 6 0 88 317.37 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1,3-dimethyl-4-(2-thienyl)-4,8-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one (4S)-1,3-dimethyl-4-(2-thienyl)-…

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) 1.86 3.52 -9.04 1 4 0 50 279.39 1 ↓
Ref Reference (pH 7) 1.68 5.85 -8.67 1 4 0 47 279.39 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one (4S)-1-methyl-4-(1-methylpyrazol…

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) 0.12 1.88 -11.26 1 6 0 68 263.326 1 ↓
Ref Reference (pH 7) -0.07 4.25 -11.4 1 6 0 65 263.326 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(1,3-benzodioxol-5-yl)-1-methyl-4,8-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one (4R)-4-(1,3-benzodioxol-5-yl)-1-…

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) 1.63 2.73 -9.31 1 6 0 69 303.343 1 ↓
Ref Reference (pH 7) 1.45 5.09 -9.63 1 6 0 65 303.343 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-methyl-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one (4S)-1-methyl-4-(1,3,5-trimethyl…

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) 0.56 2.76 -11.24 1 6 0 68 291.38 1 ↓
Ref Reference (pH 7) 0.38 5.13 -11.23 1 6 0 65 291.38 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-[(2S)-5-ethoxy-2-methyl-2,3-dihydrobenzofuran-6-yl]-3-methyl-4,8-dihydro-1H-pyrazolo[3,4-e][1 (4S)-4-[(2S)-5-ethoxy-2-methyl-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) 2.64 3.86 -9.21 2 6 0 80 359.451 3 ↓
Ref Reference (pH 7) 2.46 6.3 -9.06 2 6 0 76 359.451 3 ↓
Mid Mid (pH 6-8) 2.46 6.27 -10.28 2 6 0 76 359.451 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[3-(difluoromethoxy)phenyl]-1-methyl-4,8-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one (4R)-4-[3-(difluoromethoxy)pheny…

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) 2.33 3.65 -9.87 1 5 0 60 325.34 3 ↓
Ref Reference (pH 7) 2.15 6 -9.84 1 5 0 56 325.34 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(1-ethyl-3-methyl-pyrazol-4-yl)-1-methyl-4,8-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one (4S)-4-(1-ethyl-3-methyl-pyrazol…

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) 0.72 3.11 -9.67 1 6 0 68 291.38 2 ↓
Ref Reference (pH 7) 0.53 5.47 -9.44 1 6 0 65 291.38 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-tert-butyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one (4S)-1-tert-butyl-4-(1-methylpyr…

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) 1.30 4.63 -10.99 1 6 0 68 305.407 2 ↓
Ref Reference (pH 7) 1.12 6.55 -10.74 1 6 0 65 305.407 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-[(4S)-3-methyl-7-oxo-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]phenoxy]acetamide 2-[3-[(4S)-3-methyl-7-oxo-4,8-di…

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) 0.66 0.27 -16.53 4 7 0 114 332.385 4 ↓
Ref Reference (pH 7) 0.47 2.7 -16.45 4 7 0 110 332.385 4 ↓
Mid Mid (pH 6-8) 0.47 2.65 -17.84 4 7 0 110 332.385 4 ↓

Parameters Provided:

ring.id = 2078
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 = 2078 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=2078&filter.purchasability=annotated

Embed Link to Results