UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-1,1-dioxothian-3-yl]-1,3,5-trimethyl-pyrazol-4-amine N-[(3R)-1,1-dioxothian-3-yl]-1,3…

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) 1.07 1.66 -16.82 1 5 0 64 257.359 2 ↓
Mid Mid (pH 6-8) 1.07 1.78 -37.76 2 5 1 65 258.367 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothian-3-yl]-1,3,5-trimethyl-pyrazol-4-amine N-[(3S)-1,1-dioxothian-3-yl]-1,3…

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) 1.07 1.25 -16.26 1 5 0 64 257.359 2 ↓
Mid Mid (pH 6-8) 1.07 1.38 -38.16 2 5 1 65 258.367 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[[(3R)-1,1-dioxothian-3-yl]amino]pyrazol-1-yl]acetamide 2-[4-[[(3R)-1,1-dioxothian-3-yl]…

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) -0.64 -2.33 -24.59 3 7 0 107 272.33 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[[(3S)-1,1-dioxothian-3-yl]amino]pyrazol-1-yl]acetamide 2-[4-[[(3S)-1,1-dioxothian-3-yl]…

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) -0.64 -2.33 -23.73 3 7 0 107 272.33 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-1,1-dioxothian-3-yl]-1-(2-methoxyethyl)pyrazol-4-amine N-[(3R)-1,1-dioxothian-3-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) 0.61 0.47 -14.7 1 6 0 73 273.358 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothian-3-yl]-1-(2-methoxyethyl)pyrazol-4-amine N-[(3S)-1,1-dioxothian-3-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) 0.61 0.48 -14.77 1 6 0 73 273.358 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-diethylaminoethyl)-N-[(3R)-1,1-dioxothian-3-yl]pyrazol-4-amine 1-(2-diethylaminoethyl)-N-[(3R)-…

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 4.08 -45.8 2 6 1 68 315.463 7 ↓
Hi High (pH 8-9.5) 1.41 1.96 -14.05 1 6 0 67 314.455 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-diethylaminoethyl)-N-[(3S)-1,1-dioxothian-3-yl]pyrazol-4-amine 1-(2-diethylaminoethyl)-N-[(3S)-…

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 4.08 -46.35 2 6 1 68 315.463 7 ↓
Hi High (pH 8-9.5) 1.41 1.96 -14.06 1 6 0 67 314.455 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[[(3R)-1,1-dioxothian-3-yl]amino]pyrazol-1-yl]-N-methyl-acetamide 2-[4-[[(3R)-1,1-dioxothian-3-yl]…

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 -0.85 -24.65 2 7 0 93 286.357 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[[(3S)-1,1-dioxothian-3-yl]amino]pyrazol-1-yl]-N-methyl-acetamide 2-[4-[[(3S)-1,1-dioxothian-3-yl]…

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 -0.84 -23.8 2 7 0 93 286.357 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-1,1-dioxothian-3-yl]-1-isopropyl-3,5-dimethyl-pyrazol-4-amine N-[(3R)-1,1-dioxothian-3-yl]-1-i…

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) 1.81 3.24 -16.31 1 5 0 64 285.413 3 ↓
Mid Mid (pH 6-8) 1.81 3.38 -36.15 2 5 1 65 286.421 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothian-3-yl]-1-isopropyl-3,5-dimethyl-pyrazol-4-amine N-[(3S)-1,1-dioxothian-3-yl]-1-i…

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) 1.81 2.82 -15.64 1 5 0 64 285.413 3 ↓
Mid Mid (pH 6-8) 1.81 2.95 -36.51 2 5 1 65 286.421 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-1,1-dioxothian-3-yl]-1-isopropyl-pyrazol-4-amine N-[(3R)-1,1-dioxothian-3-yl]-1-i…

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) 1.37 1.95 -14.41 1 5 0 64 257.359 3 ↓
Lo Low (pH 4.5-6) 1.37 2.31 -39.91 2 5 1 65 258.367 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothian-3-yl]-1-isopropyl-pyrazol-4-amine N-[(3S)-1,1-dioxothian-3-yl]-1-i…

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) 1.37 1.95 -14.44 1 5 0 64 257.359 3 ↓
Lo Low (pH 4.5-6) 1.37 2.3 -39.98 2 5 1 65 258.367 3 ↓

Parameters Provided:

ring.id = 286411
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 = 286411 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=286411&filter.purchasability=annotated

Embed Link to Results