UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-fluorophenyl)-5-propyl-4-[(E)-[(2S)-tetrahydrofuran-2-yl]methyliminomethyl]pyrazol-3-ol 2-(4-fluorophenyl)-5-propyl-4-[(…

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 7.88 -18.4 1 5 0 56 331.391 6 ↓
Hi High (pH 8-9.5) 3.16 5.07 -8.27 1 5 0 60 331.391 6 ↓
Hi High (pH 8-9.5) 3.16 4.5 -8.15 1 5 0 60 331.391 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-fluorophenyl)-5-propyl-4-[(E)-[(2R)-tetrahydrofuran-2-yl]methyliminomethyl]pyrazol-3-ol 2-(4-fluorophenyl)-5-propyl-4-[(…

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 7.89 -18.59 1 5 0 56 331.391 6 ↓
Hi High (pH 8-9.5) 3.16 5.09 -7.42 1 5 0 60 331.391 6 ↓
Hi High (pH 8-9.5) 3.16 4.51 -7.63 1 5 0 60 331.391 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-fluorophenyl)-5-methyl-4-[1-(tetrahydrofuran-2-ylmethylamino)ethylidene]pyrazol-3-one 2-(4-fluorophenyl)-5-methyl-4-[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) 2.02 6.69 -14.96 1 5 0 56 317.364 4 ↓
Mid Mid (pH 6-8) 2.73 -1.32 -41.09 1 5 1 55 318.372 4 ↓

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) 2.08 7.44 -25.73 1 7 0 82 375.4 7 ↓
Mid Mid (pH 6-8) 2.18 -0.23 -52.48 1 7 1 82 376.408 7 ↓

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) 2.08 7.46 -26.17 1 7 0 82 375.4 7 ↓
Mid Mid (pH 6-8) 2.18 -0.2 -52.95 1 7 1 82 376.408 7 ↓

Parameters Provided:

ring.id = 149095
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 = 149095 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=149095&filter.purchasability=annotated

Embed Link to Results