UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1-ethyl-5-methyl-pyrazol-4-yl)-[4-[[(2S)-tetrahydrofuran-2-yl]methyl]piperazin-1-yl]methanone (1-ethyl-5-methyl-pyrazol-4-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) 0.14 4.24 -10.18 0 6 0 51 306.41 4 ↓
Lo Low (pH 4.5-6) 0.14 6.46 -41.67 1 6 1 52 307.418 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1-ethyl-5-methyl-pyrazol-4-yl)-[4-[[(2R)-tetrahydrofuran-2-yl]methyl]piperazin-1-yl]methanone (1-ethyl-5-methyl-pyrazol-4-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) 0.14 4.18 -10.11 0 6 0 51 306.41 4 ↓
Lo Low (pH 4.5-6) 0.14 6.49 -41.92 1 6 1 52 307.418 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-pyrazol-4-yl-[4-[[(2S)-tetrahydrofuran-2-yl]methyl]piperazin-1-yl]methanone 1H-pyrazol-4-yl-[4-[[(2S)-tetrah…

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 1.56 -9.95 1 6 0 61 264.329 3 ↓
Mid Mid (pH 6-8) -0.52 3.72 -42.35 2 6 1 63 265.337 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-pyrazol-4-yl-[4-[[(2R)-tetrahydrofuran-2-yl]methyl]piperazin-1-yl]methanone 1H-pyrazol-4-yl-[4-[[(2R)-tetrah…

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 1.46 -10.02 1 6 0 61 264.329 3 ↓
Mid Mid (pH 6-8) -0.52 3.68 -42.21 2 6 1 63 265.337 3 ↓

Analogs

19743727
19743727
19743729
19743729
36165829
36165829

Draw Identity 99% 90% 80% 70%

Popular Name: (3,5-dimethyl-1H-pyrazol-4-yl)-[4-[[(2S)-tetrahydrofuran-2-yl]methyl]piperazin-1-yl]methanone (3,5-dimethyl-1H-pyrazol-4-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) -0.08 2.91 -10.05 1 6 0 61 292.383 3 ↓
Mid Mid (pH 6-8) -0.08 5.14 -43.2 2 6 1 63 293.391 3 ↓

Analogs

19743727
19743727
19743729
19743729
36165829
36165829

Draw Identity 99% 90% 80% 70%

Popular Name: (3,5-dimethyl-1H-pyrazol-4-yl)-[4-[[(2R)-tetrahydrofuran-2-yl]methyl]piperazin-1-yl]methanone (3,5-dimethyl-1H-pyrazol-4-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) -0.08 2.9 -10.48 1 6 0 61 292.383 3 ↓
Mid Mid (pH 6-8) -0.08 5.11 -44.86 2 6 1 63 293.391 3 ↓

Parameters Provided:

ring.id = 401491
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 = 401491 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=401491&filter.purchasability=annotated

Embed Link to Results