Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_kccifu0s9tvmp1o5aqio9adlk2, O_RDWR) failed: No such file or directory (2) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109

Warning: session_write_close() [function.session-write-close]: Failed to write session data (files). Please verify that the current setting of session.save_path is correct (/tmp/session) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109
Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R)-4-amino-1-methyl-5-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)pyrrolidin-2-one (4R,5R)-4-amino-1-methyl-5-(1-me…

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) 0.83 5.19 -53.77 3 4 1 51 260.361 1 ↓
Hi High (pH 8-9.5) 0.83 4.89 -8.24 2 4 0 50 259.353 1 ↓
Lo Low (pH 4.5-6) 0.83 5.81 -107.19 4 4 2 52 261.369 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5S)-4-amino-1-methyl-5-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)pyrrolidin-2-one (4R,5S)-4-amino-1-methyl-5-(1-me…

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) 0.83 4.91 -58.77 3 4 1 51 260.361 1 ↓
Hi High (pH 8-9.5) 0.83 4.62 -8.26 2 4 0 50 259.353 1 ↓
Lo Low (pH 4.5-6) 0.83 5.53 -107.21 4 4 2 52 261.369 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R)-4-amino-1-ethyl-5-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)pyrrolidin-2-one (4R,5R)-4-amino-1-ethyl-5-(1-met…

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) 1.21 6.13 -53.43 3 4 1 51 274.388 2 ↓
Hi High (pH 8-9.5) 1.21 5.86 -7.89 2 4 0 50 273.38 2 ↓
Lo Low (pH 4.5-6) 1.21 6.76 -107.58 4 4 2 52 275.396 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5S)-4-amino-1-ethyl-5-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)pyrrolidin-2-one (4R,5S)-4-amino-1-ethyl-5-(1-met…

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) 1.21 5.75 -57.87 3 4 1 51 274.388 2 ↓
Hi High (pH 8-9.5) 1.21 5.46 -8.17 2 4 0 50 273.38 2 ↓
Lo Low (pH 4.5-6) 1.21 6.37 -107.3 4 4 2 52 275.396 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5R)-4-amino-1-ethyl-5-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)pyrrolidin-2-one (4S,5R)-4-amino-1-ethyl-5-(1-met…

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) 1.21 5.99 -56.81 3 4 1 51 274.388 2 ↓
Hi High (pH 8-9.5) 1.21 5.7 -9.55 2 4 0 50 273.38 2 ↓
Lo Low (pH 4.5-6) 1.21 6.62 -102.51 4 4 2 52 275.396 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5S)-4-amino-1-ethyl-5-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)pyrrolidin-2-one (4S,5S)-4-amino-1-ethyl-5-(1-met…

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) 1.21 6.08 -49.1 3 4 1 51 274.388 2 ↓
Hi High (pH 8-9.5) 1.21 5.84 -8.98 2 4 0 50 273.38 2 ↓
Lo Low (pH 4.5-6) 1.21 6.72 -105.75 4 4 2 52 275.396 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R)-4-amino-5-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-1-propyl-pyrrolidin-2-one (4R,5R)-4-amino-5-(1-methyl-3,4-…

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) 1.71 6.89 -53.65 3 4 1 51 288.415 3 ↓
Hi High (pH 8-9.5) 1.71 6.62 -7.8 2 4 0 50 287.407 3 ↓
Lo Low (pH 4.5-6) 1.71 7.52 -108.04 4 4 2 52 289.423 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5S)-4-amino-5-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-1-propyl-pyrrolidin-2-one (4R,5S)-4-amino-5-(1-methyl-3,4-…

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) 1.71 6.51 -58.12 3 4 1 51 288.415 3 ↓
Hi High (pH 8-9.5) 1.71 6.22 -8.08 2 4 0 50 287.407 3 ↓
Lo Low (pH 4.5-6) 1.71 7.14 -107.91 4 4 2 52 289.423 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5R)-4-amino-5-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-1-propyl-pyrrolidin-2-one (4S,5R)-4-amino-5-(1-methyl-3,4-…

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) 1.71 6.75 -57.3 3 4 1 51 288.415 3 ↓
Hi High (pH 8-9.5) 1.71 6.46 -9.48 2 4 0 50 287.407 3 ↓
Lo Low (pH 4.5-6) 1.71 7.38 -103.31 4 4 2 52 289.423 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5S)-4-amino-5-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-1-propyl-pyrrolidin-2-one (4S,5S)-4-amino-5-(1-methyl-3,4-…

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) 1.71 6.84 -49.18 3 4 1 51 288.415 3 ↓
Hi High (pH 8-9.5) 1.71 6.59 -8.94 2 4 0 50 287.407 3 ↓
Lo Low (pH 4.5-6) 1.71 7.47 -106.29 4 4 2 52 289.423 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R)-4-amino-1-isopropyl-5-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)pyrrolidin-2-one (4R,5R)-4-amino-1-isopropyl-5-(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) 1.50 6.69 -52.9 3 4 1 51 288.415 2 ↓
Hi High (pH 8-9.5) 1.50 6.4 -7.38 2 4 0 50 287.407 2 ↓
Lo Low (pH 4.5-6) 1.50 7.31 -107.5 4 4 2 52 289.423 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5S)-4-amino-1-isopropyl-5-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)pyrrolidin-2-one (4R,5S)-4-amino-1-isopropyl-5-(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) 1.50 6.22 -57.94 3 4 1 51 288.415 2 ↓
Hi High (pH 8-9.5) 1.50 6.22 -7.38 2 4 0 50 287.407 2 ↓
Lo Low (pH 4.5-6) 1.50 6.84 -107.75 4 4 2 52 289.423 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5R)-4-amino-1-isopropyl-5-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)pyrrolidin-2-one (4S,5R)-4-amino-1-isopropyl-5-(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) 1.50 6.54 -56.77 3 4 1 51 288.415 2 ↓
Hi High (pH 8-9.5) 1.50 6.24 -8.82 2 4 0 50 287.407 2 ↓
Lo Low (pH 4.5-6) 1.50 7.16 -102.67 4 4 2 52 289.423 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5S)-4-amino-1-isopropyl-5-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)pyrrolidin-2-one (4S,5S)-4-amino-1-isopropyl-5-(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) 1.50 6.66 -52.88 3 4 1 51 288.415 2 ↓
Hi High (pH 8-9.5) 1.50 6.2 -8.25 2 4 0 50 287.407 2 ↓
Lo Low (pH 4.5-6) 1.50 7.29 -107.76 4 4 2 52 289.423 2 ↓

Parameters Provided:

ring.id = 531240
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 = 531240 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=531240&filter.purchasability=annotated

Embed Link to Results