UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4167896
4167896

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2-bromophenyl)-2-methyl-N-[2-(methyloxy)phenyl]-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxamide 4-(2-bromophenyl)-2-methyl-N-[2-…

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) 4.67 -2.4 -16.22 1 5 0 67 467.363 4 ↓
Mid Mid (pH 6-8) 4.67 -2.95 -12.87 1 5 0 67 467.363 4 ↓
Mid Mid (pH 6-8) 4.83 -4 -11.93 1 5 0 67 467.363 4 ↓

Analogs

4167893
4167893

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2-bromophenyl)-2-methyl-N-[2-(methyloxy)phenyl]-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxamide 4-(2-bromophenyl)-2-methyl-N-[2-…

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) 4.67 -2.41 -15.74 1 5 0 67 467.363 4 ↓
Mid Mid (pH 6-8) 4.67 -3.12 -11.77 1 5 0 67 467.363 4 ↓
Mid Mid (pH 6-8) 4.83 -4.28 -11.26 1 5 0 67 467.363 4 ↓

Analogs

6015316
6015316
6015363
6015363

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2,3-bis(methyloxy)phenyl]-2,7,7-trimethyl-N-[2-(methyloxy)phenyl]-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxamide 4-[2,3-bis(methyloxy)phenyl]-2,7…

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) 4.38 -1.27 -18.57 1 7 0 86 476.573 6 ↓
Mid Mid (pH 6-8) 4.38 -1.71 -19.93 1 7 0 86 476.573 6 ↓
Mid Mid (pH 6-8) 4.54 -2.82 -16.13 1 7 0 86 476.573 6 ↓

Analogs

4168190
4168190

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2-isopropoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide 4-(2-isopropoxyphenyl)-N-(2-meth…

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) 4.65 -1.39 -16.46 1 6 0 77 446.547 6 ↓
Mid Mid (pH 6-8) 4.65 -2.02 -13.4 1 6 0 77 446.547 6 ↓
Mid Mid (pH 6-8) 4.82 -3.16 -12.19 1 6 0 77 446.547 6 ↓

Analogs

4168187
4168187

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2-isopropoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide 4-(2-isopropoxyphenyl)-N-(2-meth…

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) 4.65 -1.14 -15.79 1 6 0 77 446.547 6 ↓
Mid Mid (pH 6-8) 4.82 -2.84 -11.73 1 6 0 77 446.547 6 ↓

Analogs

4168318
4168318

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2-chlorophenyl)-N-(3-fluorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide 4-(2-chlorophenyl)-N-(3-fluoroph…

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) 4.67 -1.32 -15.03 1 4 0 58 410.876 3 ↓
Mid Mid (pH 6-8) 4.83 -3.1 -11.04 1 4 0 58 410.876 3 ↓

Analogs

4168316
4168316

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2-chlorophenyl)-N-(3-fluorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide 4-(2-chlorophenyl)-N-(3-fluoroph…

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) 4.67 -1.39 -15.46 1 4 0 58 410.876 3 ↓
Mid Mid (pH 6-8) 4.67 -2 -11.91 1 4 0 58 410.876 3 ↓
Mid Mid (pH 6-8) 4.83 -2.96 -11.85 1 4 0 58 410.876 3 ↓

Parameters Provided:

ring.id = 246392
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 = 246392 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=246392&filter.purchasability=annotated

Embed Link to Results