UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[(E)-[(2R)-2-hydroxy-2-phenyl-ethyl]iminomethyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one (4R)-4-[(E)-[(2R)-2-hydroxy-2-ph…

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) 1.80 7.29 -19.8 2 8 0 113 366.377 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-(4-chlorophenyl)ethylaminomethylene]-2-(4-fluorophenyl)-5-propyl-pyrazol-3-one 4-[2-(4-chlorophenyl)ethylaminom…

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) 4.75 11.89 -16.51 1 4 0 47 385.87 7 ↓
Hi High (pH 8-9.5) 5.27 9.08 -7.08 1 4 0 50 385.87 7 ↓
Mid Mid (pH 6-8) 5.45 0.81 -52.77 1 4 1 46 386.878 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) 2.86 8.01 -27.52 2 7 0 93 393.443 8 ↓
Mid Mid (pH 6-8) 2.96 -1.26 -54.75 2 7 1 93 394.451 8 ↓

Analogs

17094400
17094400

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) 3.03 8.08 -25.14 2 7 0 93 411.433 8 ↓
Mid Mid (pH 6-8) 3.13 -0.53 -55.88 2 7 1 93 412.441 8 ↓

Parameters Provided:

ring.id = 42497
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 = 42497 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=42497&filter.purchasability=annotated

Embed Link to Results