Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_h0fp65jf2v3lu45vdlpjiklk23, 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: 3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(4-fluorophenyl)propan-1-one 3-[(9aR)-1,3,4,5,7,8,9,9a-octahy…

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) 2.48 8.77 -36.85 1 3 1 25 291.39 4 ↓
Hi High (pH 8-9.5) 2.48 7.21 -6.2 0 3 0 24 290.382 4 ↓
Lo Low (pH 4.5-6) 2.48 10.7 -117.33 2 3 2 26 292.398 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(o-tolyl)propan-1-one 3-[(9aR)-1,3,4,5,7,8,9,9a-octahy…

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) 2.71 9.38 -34.88 1 3 1 25 287.427 4 ↓
Hi High (pH 8-9.5) 2.71 7.82 -5.6 0 3 0 24 286.419 4 ↓
Lo Low (pH 4.5-6) 2.71 11.31 -112.68 2 3 2 26 288.435 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-phenyl-propan-1-one 3-[(9aR)-1,3,4,5,7,8,9,9a-octahy…

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) 2.31 8.7 -35.87 1 3 1 25 273.4 4 ↓
Hi High (pH 8-9.5) 2.31 7.14 -6.36 0 3 0 24 272.392 4 ↓
Lo Low (pH 4.5-6) 2.31 10.63 -113.06 2 3 2 26 274.408 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(4-bromophenyl)propan-1-one 3-[(9aR)-1,3,4,5,7,8,9,9a-octahy…

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) 3.12 9.33 -36.26 1 3 1 25 352.296 4 ↓
Hi High (pH 8-9.5) 3.12 7.76 -5.69 0 3 0 24 351.288 4 ↓
Lo Low (pH 4.5-6) 3.12 11.26 -116.46 2 3 2 26 353.304 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(3-bromophenyl)propan-1-one 3-[(9aR)-1,3,4,5,7,8,9,9a-octahy…

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) 3.10 9.33 -34 1 3 1 25 352.296 4 ↓
Hi High (pH 8-9.5) 3.10 7.76 -4.87 0 3 0 24 351.288 4 ↓
Lo Low (pH 4.5-6) 3.10 11.26 -111.48 2 3 2 26 353.304 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(p-tolyl)propan-1-one 3-[(9aR)-1,3,4,5,7,8,9,9a-octahy…

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) 2.76 9.38 -35.8 1 3 1 25 287.427 4 ↓
Hi High (pH 8-9.5) 2.76 7.81 -6.31 0 3 0 24 286.419 4 ↓
Lo Low (pH 4.5-6) 2.76 11.31 -113.05 2 3 2 26 288.435 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-methyl-1-phenyl-propan-1 (2S)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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) 2.79 9.59 -36.09 1 3 1 25 287.427 4 ↓
Hi High (pH 8-9.5) 2.79 8.01 -6 0 3 0 24 286.419 4 ↓
Lo Low (pH 4.5-6) 2.79 11.23 -112.1 2 3 2 26 288.435 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-methyl-1-phenyl-propan-1 (2R)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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) 2.79 9.63 -37.79 1 3 1 25 287.427 4 ↓
Hi High (pH 8-9.5) 2.79 8.07 -5.86 0 3 0 24 286.419 4 ↓
Lo Low (pH 4.5-6) 2.79 11.26 -102.42 2 3 2 26 288.435 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(4-chlorophenyl)propan-1-one 3-[(9aR)-1,3,4,5,7,8,9,9a-octahy…

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) 2.99 9.22 -36.29 1 3 1 25 307.845 4 ↓
Hi High (pH 8-9.5) 2.99 7.66 -5.77 0 3 0 24 306.837 4 ↓
Lo Low (pH 4.5-6) 2.99 11.15 -116.36 2 3 2 26 308.853 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(3-fluorophenyl)propan-1-one 3-[(9aR)-1,3,4,5,7,8,9,9a-octahy…

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) 2.45 8.77 -34.36 1 3 1 25 291.39 4 ↓
Hi High (pH 8-9.5) 2.45 7.21 -5.27 0 3 0 24 290.382 4 ↓
Lo Low (pH 4.5-6) 2.45 10.7 -112.51 2 3 2 26 292.398 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(2-fluorophenyl)propan-1-one 3-[(9aR)-1,3,4,5,7,8,9,9a-octahy…

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) 2.43 8.78 -39.94 1 3 1 25 291.39 4 ↓
Hi High (pH 8-9.5) 2.43 7.21 -10.12 0 3 0 24 290.382 4 ↓
Lo Low (pH 4.5-6) 2.43 10.71 -117.54 2 3 2 26 292.398 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(2-bromophenyl)propan-1-one 3-[(9aR)-1,3,4,5,7,8,9,9a-octahy…

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) 3.07 9.33 -37.08 1 3 1 25 352.296 4 ↓
Hi High (pH 8-9.5) 3.07 7.76 -7.53 0 3 0 24 351.288 4 ↓
Lo Low (pH 4.5-6) 3.07 11.26 -114.88 2 3 2 26 353.304 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(3-chlorophenyl)propan-1-one 3-[(9aR)-1,3,4,5,7,8,9,9a-octahy…

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) 2.97 9.22 -34.04 1 3 1 25 307.845 4 ↓
Hi High (pH 8-9.5) 2.97 7.66 -4.97 0 3 0 24 306.837 4 ↓
Lo Low (pH 4.5-6) 2.97 11.15 -111.7 2 3 2 26 308.853 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(2-chlorophenyl)propan-1-one 3-[(9aR)-1,3,4,5,7,8,9,9a-octahy…

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) 2.94 9.22 -37.53 1 3 1 25 307.845 4 ↓
Hi High (pH 8-9.5) 2.94 7.65 -7.9 0 3 0 24 306.837 4 ↓
Lo Low (pH 4.5-6) 2.94 11.15 -115.24 2 3 2 26 308.853 4 ↓

Parameters Provided:

ring.id = 313348
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 = 313348 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=313348&filter.purchasability=annotated

Embed Link to Results