UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(1R)-1-[(3,4-difluorophenyl)methylamino]-2-methyl-propyl]-2-tetrahydropyran-4-yl-pyrazolo[5,1-b]p 5-[(1R)-1-[(3,4-difluorophenyl)m…

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) 3.59 8.4 -23.37 2 6 0 71 416.472 6 ↓
Hi High (pH 8-9.5) 4.05 7.04 -51.69 1 6 -1 75 415.464 6 ↓
Mid Mid (pH 6-8) 3.59 9.53 -83.09 3 6 1 76 417.48 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(1S)-1-[(3,4-difluorophenyl)methylamino]-2-methyl-propyl]-2-tetrahydropyran-4-yl-pyrazolo[5,1-b]p 5-[(1S)-1-[(3,4-difluorophenyl)m…

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) 3.59 8.57 -20.39 2 6 0 71 416.472 6 ↓
Hi High (pH 8-9.5) 4.05 6.92 -47.3 1 6 -1 75 415.464 6 ↓
Mid Mid (pH 6-8) 3.59 9.55 -82.17 3 6 1 76 417.48 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(1R)-1-[(4-fluorophenyl)methylamino]-2-methyl-propyl]-2-tetrahydropyran-4-yl-pyrazolo[5,1-b]pyrim 5-[(1R)-1-[(4-fluorophenyl)methy…

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) 3.50 8.33 -19.98 2 6 0 71 398.482 6 ↓
Hi High (pH 8-9.5) 3.96 6.97 -48.8 1 6 -1 75 397.474 6 ↓
Mid Mid (pH 6-8) 3.50 9.17 -71.87 3 6 1 76 399.49 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(1S)-1-[(4-fluorophenyl)methylamino]-2-methyl-propyl]-2-tetrahydropyran-4-yl-pyrazolo[5,1-b]pyrim 5-[(1S)-1-[(4-fluorophenyl)methy…

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) 3.50 8.57 -18.08 2 6 0 71 398.482 6 ↓
Hi High (pH 8-9.5) 3.96 7.32 -46.04 1 6 -1 75 397.474 6 ↓
Mid Mid (pH 6-8) 3.50 9.16 -71.96 3 6 1 76 399.49 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(1S)-1-[(4-methoxyphenyl)methylamino]-2-methyl-propyl]-2-tetrahydropyran-4-yl-pyrazolo[5,1-b]pyri 5-[(1S)-1-[(4-methoxyphenyl)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) 3.39 7.75 -17.98 2 7 0 81 410.518 7 ↓
Hi High (pH 8-9.5) 3.85 6.57 -47.22 1 7 -1 84 409.51 7 ↓
Mid Mid (pH 6-8) 3.39 8.39 -68.94 3 7 1 85 411.526 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(1R)-1-[(4-methoxyphenyl)methylamino]-2-methyl-propyl]-2-tetrahydropyran-4-yl-pyrazolo[5,1-b]pyri 5-[(1R)-1-[(4-methoxyphenyl)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) 3.39 7.56 -19.47 2 7 0 81 410.518 7 ↓
Hi High (pH 8-9.5) 3.85 5.7 -53.4 1 7 -1 84 409.51 7 ↓
Mid Mid (pH 6-8) 3.39 8.4 -68.74 3 7 1 85 411.526 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(1R)-1-[(3-fluorophenyl)methylamino]-2-methyl-propyl]-2-tetrahydropyran-4-yl-pyrazolo[5,1-b]pyrim 5-[(1R)-1-[(3-fluorophenyl)methy…

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) 3.48 8.32 -20.52 2 6 0 71 398.482 6 ↓
Hi High (pH 8-9.5) 3.93 6.99 -48.12 1 6 -1 75 397.474 6 ↓
Mid Mid (pH 6-8) 3.48 9.47 -75.15 3 6 1 76 399.49 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(1S)-1-[(3-fluorophenyl)methylamino]-2-methyl-propyl]-2-tetrahydropyran-4-yl-pyrazolo[5,1-b]pyrim 5-[(1S)-1-[(3-fluorophenyl)methy…

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) 3.48 8.57 -17.51 2 6 0 71 398.482 6 ↓
Hi High (pH 8-9.5) 3.93 7.31 -47.63 1 6 -1 75 397.474 6 ↓
Mid Mid (pH 6-8) 3.48 9.5 -74.27 3 6 1 76 399.49 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(1S)-1-[(3-methoxyphenyl)methylamino]-2-methyl-propyl]-2-tetrahydropyran-4-yl-pyrazolo[5,1-b]pyri 5-[(1S)-1-[(3-methoxyphenyl)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) 3.37 7.75 -17.35 2 7 0 81 410.518 7 ↓
Hi High (pH 8-9.5) 3.83 6.56 -48.92 1 7 -1 84 409.51 7 ↓
Mid Mid (pH 6-8) 3.37 8.38 -66.45 3 7 1 85 411.526 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(1R)-1-[(3-methoxyphenyl)methylamino]-2-methyl-propyl]-2-tetrahydropyran-4-yl-pyrazolo[5,1-b]pyri 5-[(1R)-1-[(3-methoxyphenyl)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) 3.37 7.56 -20.04 2 7 0 81 410.518 7 ↓
Hi High (pH 8-9.5) 3.83 6.22 -49.56 1 7 -1 84 409.51 7 ↓
Mid Mid (pH 6-8) 3.37 8.4 -67 3 7 1 85 411.526 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(1R)-1-[(2,3-difluorophenyl)methylamino]-2-methyl-propyl]-2-tetrahydropyran-4-yl-pyrazolo[5,1-b]p 5-[(1R)-1-[(2,3-difluorophenyl)m…

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) 3.57 9.49 -73.35 3 6 1 76 417.48 6 ↓
Hi High (pH 8-9.5) 4.02 6.49 -48.14 1 6 -1 75 415.464 6 ↓
Hi High (pH 8-9.5) 3.57 8.34 -23.42 2 6 0 71 416.472 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(1S)-1-[(2,3-difluorophenyl)methylamino]-2-methyl-propyl]-2-tetrahydropyran-4-yl-pyrazolo[5,1-b]p 5-[(1S)-1-[(2,3-difluorophenyl)m…

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) 3.57 9.52 -71.08 3 6 1 76 417.48 6 ↓
Hi High (pH 8-9.5) 4.02 7.34 -52.54 1 6 -1 75 415.464 6 ↓
Hi High (pH 8-9.5) 3.57 8.54 -18.79 2 6 0 71 416.472 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(1R)-1-[(2-fluorophenyl)methylamino]-2-methyl-propyl]-2-tetrahydropyran-4-yl-pyrazolo[5,1-b]pyrim 5-[(1R)-1-[(2-fluorophenyl)methy…

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) 3.45 9.44 -66.54 3 6 1 76 399.49 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(1S)-1-[(2-fluorophenyl)methylamino]-2-methyl-propyl]-2-tetrahydropyran-4-yl-pyrazolo[5,1-b]pyrim 5-[(1S)-1-[(2-fluorophenyl)methy…

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) 3.45 9.46 -65.5 3 6 1 76 399.49 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(1S)-1-[(2-methoxyphenyl)methylamino]-2-methyl-propyl]-2-tetrahydropyran-4-yl-pyrazolo[5,1-b]pyri 5-[(1S)-1-[(2-methoxyphenyl)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) 3.34 8.45 -59.37 3 7 1 85 411.526 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(1R)-1-[(2-methoxyphenyl)methylamino]-2-methyl-propyl]-2-tetrahydropyran-4-yl-pyrazolo[5,1-b]pyri 5-[(1R)-1-[(2-methoxyphenyl)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) 3.34 8.43 -61.15 3 7 1 85 411.526 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(1S)-1-[(4-isopropoxyphenyl)methylamino]ethyl]-2-tetrahydropyran-4-yl-pyrazolo[5,1-b]pyrimidin-7- 5-[(1S)-1-[(4-isopropoxyphenyl)m…

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) 3.38 7.36 -17.87 2 7 0 81 410.518 7 ↓
Hi High (pH 8-9.5) 3.84 6.27 -49.75 1 7 -1 84 409.51 7 ↓
Lo Low (pH 4.5-6) 3.38 8.71 -73.29 3 7 1 85 411.526 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(1R)-1-[(4-isopropoxyphenyl)methylamino]ethyl]-2-tetrahydropyran-4-yl-pyrazolo[5,1-b]pyrimidin-7- 5-[(1R)-1-[(4-isopropoxyphenyl)m…

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) 3.38 7.42 -20.74 2 7 0 81 410.518 7 ↓
Hi High (pH 8-9.5) 3.84 6.29 -46.82 1 7 -1 84 409.51 7 ↓
Lo Low (pH 4.5-6) 3.38 8.72 -73.7 3 7 1 85 411.526 7 ↓

Parameters Provided:

ring.id = 48991
filter.purchasability = annotated
page.format = targets
page.num = 1
iocnl3 = legacy
iosrct = trackref
iosrcn = bgt

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 = 48991 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=48991&filter.purchasability=annotated

Embed Link to Results