UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-butoxy-3-methoxy-phenyl)-3-methyl-2,6,7,8,9-pentazabicyclo[4.3.0]nona-3,7,9-triene-4-carboxamid 5-(4-butoxy-3-methoxy-phenyl)-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) 1.87 5.31 -12.52 3 9 0 120 358.402 7 ↓
Lo Low (pH 4.5-6) 1.87 5.7 -36.31 4 9 1 122 359.41 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-butoxy-3-methoxy-phenyl)-3-methyl-2,6,7,8,9-pentazabicyclo[4.3.0]nona-3,7,9-triene-4-carboxamid 5-(4-butoxy-3-methoxy-phenyl)-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) 1.87 5.22 -12.46 3 9 0 120 358.402 7 ↓
Lo Low (pH 4.5-6) 1.87 5.62 -36.29 4 9 1 122 359.41 7 ↓

Analogs

11990352
11990352

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxy-phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimi (7R)-7-[4-[(4-tert-butylphenyl)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) 3.74 9.36 -16.03 3 9 0 120 448.527 7 ↓
Lo Low (pH 4.5-6) 3.74 9.74 -38.39 4 9 1 122 449.535 7 ↓

Analogs

11990351
11990351

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxy-phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimi (7S)-7-[4-[(4-tert-butylphenyl)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) 3.74 9.32 -15.79 3 9 0 120 448.527 7 ↓
Lo Low (pH 4.5-6) 3.74 9.7 -38.06 4 9 1 122 449.535 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-(3-bromo-4,5-dimethoxy-phenyl)-5-methyl-1,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (7S)-7-(3-bromo-4,5-dimethoxy-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) 1.37 3.78 -16.75 3 9 0 120 395.217 4 ↓
Lo Low (pH 4.5-6) 1.37 4.16 -39.49 4 9 1 122 396.225 4 ↓

Analogs

4368731
4368731

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-[4-(2-fluorobenzyl)oxy-3-methoxy-phenyl]-5-methyl-1,7-dihydrotetrazolo[1,5-a]pyrimidine-6-car (7R)-7-[4-(2-fluorobenzyl)oxy-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) 2.15 7.16 -16.62 3 9 0 120 410.409 6 ↓
Lo Low (pH 4.5-6) 2.15 7.54 -37.95 4 9 1 122 411.417 6 ↓

Analogs

4368737
4368737

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-[4-(2-chloro-6-fluoro-benzyl)oxyphenyl]-5-methyl-1,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carb (7R)-7-[4-(2-chloro-6-fluoro-ben…

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) 3.19 7.6 -16.84 3 8 0 111 414.828 5 ↓
Lo Low (pH 4.5-6) 3.19 7.99 -36.42 4 8 1 113 415.836 5 ↓

Analogs

8926989
8926989

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-[4-(2,6-dichlorobenzyl)oxyphenyl]-5-methyl-1,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamid (7R)-7-[4-(2,6-dichlorobenzyl)ox…

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) 3.70 8 -16.1 3 8 0 111 431.283 5 ↓
Lo Low (pH 4.5-6) 3.70 8.39 -35.75 4 8 1 113 432.291 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-5-(4-bromophenyl)-7-(3,4-dichlorophenyl)-1,7-dihydrotetrazolo[1,5-a]pyrimidine (7R)-5-(4-bromophenyl)-7-(3,4-di…

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) 5.05 11.91 -41.23 2 5 1 60 424.109 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-5-(4-bromophenyl)-7-(3,4-dichlorophenyl)-1,7-dihydrotetrazolo[1,5-a]pyrimidine (7S)-5-(4-bromophenyl)-7-(3,4-di…

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) 5.05 11.9 -41.27 2 5 1 60 424.109 2 ↓

Parameters Provided:

ring.id = 3181
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 = 3181 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=3181&filter.purchasability=annotated

Embed Link to Results