Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_1mlr38s7l72o63fu922pu1fhn3, 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: 1-cyclopropyl-8-(difluoromethoxy)-7-[(3S,4Z)-3-[(E)-N'-ethoxycarbamimidoyl]-4-ethoxyimino-pyrrolidin 1-cyclopropyl-8-(difluoromethoxy…

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) 0.72 10.29 -68.3 2 11 -1 144 524.476 10 ↓
Lo Low (pH 4.5-6) 0.72 8.28 -18.92 3 11 0 141 525.484 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-cyclopropyl-8-(difluoromethoxy)-7-[(3R,4Z)-3-[(E)-N'-ethoxycarbamimidoyl]-4-ethoxyimino-pyrrolidin 1-cyclopropyl-8-(difluoromethoxy…

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) 0.72 10.41 -66.29 2 11 -1 144 524.476 10 ↓
Lo Low (pH 4.5-6) 0.72 8.33 -16.7 3 11 0 141 525.484 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-cyclopropyl-8-(difluoromethoxy)-7-[(3Z,4S)-3-ethoxyimino-4-[(E)-N'-hydroxycarbamimidoyl]pyrrolidin 1-cyclopropyl-8-(difluoromethoxy…

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) 0.06 7.05 -66.13 3 11 -1 155 496.422 8 ↓
Lo Low (pH 4.5-6) 0.06 5.04 -16.76 4 11 0 152 497.43 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-cyclopropyl-8-(difluoromethoxy)-7-[(3Z,4R)-3-ethoxyimino-4-[(E)-N'-hydroxycarbamimidoyl]pyrrolidin 1-cyclopropyl-8-(difluoromethoxy…

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) 0.06 7.22 -68.01 3 11 -1 155 496.422 8 ↓
Lo Low (pH 4.5-6) 0.06 5.2 -18.06 4 11 0 152 497.43 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-cyclopropyl-8-(difluoromethoxy)-7-[(3Z,4S)-3-ethoxyimino-4-[(E)-N'-methoxycarbamimidoyl]pyrrolidin 1-cyclopropyl-8-(difluoromethoxy…

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) 0.34 9.33 -65.93 2 11 -1 144 510.449 9 ↓
Lo Low (pH 4.5-6) 0.34 7.31 -16.63 3 11 0 141 511.457 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-cyclopropyl-8-(difluoromethoxy)-7-[(3Z,4R)-3-ethoxyimino-4-[(E)-N'-methoxycarbamimidoyl]pyrrolidin 1-cyclopropyl-8-(difluoromethoxy…

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) 0.34 9.5 -67.8 2 11 -1 144 510.449 9 ↓
Lo Low (pH 4.5-6) 0.34 7.47 -17.98 3 11 0 141 511.457 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-cyclopropyl-6,8-difluoro-7-[(3S,4Z)-3-[(E)-N'-methoxycarbamimidoyl]-4-methoxyimino-pyrrolidin-1-yl 1-cyclopropyl-6,8-difluoro-7-[(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) -0.49 8.6 -61.18 2 10 -1 135 448.406 6 ↓
Lo Low (pH 4.5-6) -0.49 6.57 -14.16 3 10 0 132 449.414 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-cyclopropyl-6,8-difluoro-7-[(3R,4Z)-3-[(E)-N'-methoxycarbamimidoyl]-4-methoxyimino-pyrrolidin-1-yl 1-cyclopropyl-6,8-difluoro-7-[(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) -0.49 8.69 -60.85 2 10 -1 135 448.406 6 ↓
Lo Low (pH 4.5-6) -0.49 6.69 -13.81 3 10 0 132 449.414 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(3S,4Z)-3-amino-4-methoxyimino-pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-quinoline-3-carboxyl 7-[(3S,4Z)-3-amino-4-methoxyimin…

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) -1.38 6.89 -65.04 2 8 -1 113 373.364 4 ↓
Mid Mid (pH 6-8) -1.38 4.89 -14.83 3 8 0 110 374.372 4 ↓
Mid Mid (pH 6-8) -4.11 4.91 -32.67 3 8 0 116 374.372 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(3R,4Z)-3-amino-4-methoxyimino-pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-quinoline-3-carboxyl 7-[(3R,4Z)-3-amino-4-methoxyimin…

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) -1.38 7.25 -64.74 2 8 -1 113 373.364 4 ↓
Mid Mid (pH 6-8) -1.38 5.25 -14.67 3 8 0 110 374.372 4 ↓
Mid Mid (pH 6-8) -4.11 5.26 -33.16 3 8 0 116 374.372 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(3E,4S)-3-allyloxyimino-4-amino-pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxo-quinoline-3-car 7-[(3E,4S)-3-allyloxyimino-4-ami…

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) -0.64 8.52 -59.05 2 8 -1 113 417.392 6 ↓
Lo Low (pH 4.5-6) -0.64 6.8 -59.8 4 8 1 112 419.408 6 ↓
Lo Low (pH 4.5-6) -0.64 8.82 -101.32 3 8 0 115 418.4 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(3E,4R)-3-allyloxyimino-4-amino-pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxo-quinoline-3-car 7-[(3E,4R)-3-allyloxyimino-4-ami…

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) -0.64 8.53 -59.85 2 8 -1 113 417.392 6 ↓
Lo Low (pH 4.5-6) -0.64 6.83 -59.98 4 8 1 112 419.408 6 ↓
Lo Low (pH 4.5-6) -0.64 8.84 -101.24 3 8 0 115 418.4 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(3S,4E)-3-amino-4-methoxyimino-pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxo-quinoline-3-carb 7-[(3S,4E)-3-amino-4-methoxyimin…

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) -1.29 6.99 -59.08 2 8 -1 113 391.354 4 ↓
Lo Low (pH 4.5-6) -1.29 5.28 -59.3 4 8 1 112 393.37 4 ↓
Lo Low (pH 4.5-6) -1.29 7.29 -100.76 3 8 0 115 392.362 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(3R,4E)-3-amino-4-methoxyimino-pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxo-quinoline-3-carb 7-[(3R,4E)-3-amino-4-methoxyimin…

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) -1.29 7 -59.85 2 8 -1 113 391.354 4 ↓
Lo Low (pH 4.5-6) -1.29 5.28 -59.33 4 8 1 112 393.37 4 ↓
Lo Low (pH 4.5-6) -1.29 7.3 -100.73 3 8 0 115 392.362 4 ↓

Parameters Provided:

ring.id = 369627
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 = 369627 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=369627&filter.purchasability=annotated

Embed Link to Results