Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_eu3es9lmcn94538249t5k2qab0, 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: (3S)-1-[2-(1,4-diazepan-1-yl)acetyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[2-(1,4-diazepan-1-yl)ace…

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) -0.75 4.26 -69.74 2 6 0 77 269.345 3 ↓
Lo Low (pH 4.5-6) -0.75 3.59 -79.2 2 6 0 80 269.345 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-(1,4-diazepan-1-yl)acetyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[2-(1,4-diazepan-1-yl)ace…

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) -0.75 4.21 -65.49 2 6 0 77 269.345 3 ↓
Lo Low (pH 4.5-6) -0.75 3.43 -79.45 2 6 0 80 269.345 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-(1,4-diazepan-1-yl)acetyl]-3-ethyl-pyrrolidine-3-carboxylic (3S)-1-[2-(1,4-diazepan-1-yl)ace…

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) -0.41 4.91 -63.8 2 6 0 77 283.372 4 ↓
Lo Low (pH 4.5-6) -0.41 4.24 -74.13 2 6 0 80 283.372 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-(1,4-diazepan-1-yl)acetyl]-3-ethyl-pyrrolidine-3-carboxylic (3R)-1-[2-(1,4-diazepan-1-yl)ace…

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) -0.41 4.7 -64.39 2 6 0 77 283.372 4 ↓
Lo Low (pH 4.5-6) -0.41 3.92 -78.46 2 6 0 80 283.372 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-(1,4-diazepan-1-yl)acetyl]-3-propyl-pyrrolidine-3-carboxylic (3S)-1-[2-(1,4-diazepan-1-yl)ace…

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) 0.15 5.68 -63.99 2 6 0 77 297.399 5 ↓
Lo Low (pH 4.5-6) 0.15 5.01 -74.4 2 6 0 80 297.399 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-(1,4-diazepan-1-yl)acetyl]-3-propyl-pyrrolidine-3-carboxylic (3R)-1-[2-(1,4-diazepan-1-yl)ace…

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) 0.15 5.46 -64.54 2 6 0 77 297.399 5 ↓
Lo Low (pH 4.5-6) 0.15 4.68 -78.78 2 6 0 80 297.399 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1,4-diazepan-1-yl)-1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethanone 2-(1,4-diazepan-1-yl)-1-[(3R)-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) -0.59 4.31 -85.21 3 5 2 41 256.394 3 ↓
Hi High (pH 8-9.5) -0.59 1.91 -34.91 2 5 1 40 255.386 3 ↓
Lo Low (pH 4.5-6) -0.59 3.54 -84.83 3 5 2 45 256.394 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1,4-diazepan-1-yl)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanone 2-(1,4-diazepan-1-yl)-1-[(3S)-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) -0.59 4.31 -85.24 3 5 2 41 256.394 3 ↓
Hi High (pH 8-9.5) -0.59 1.9 -34.91 2 5 1 40 255.386 3 ↓
Lo Low (pH 4.5-6) -0.59 3.54 -84.77 3 5 2 45 256.394 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1,4-diazepan-1-yl)-1-[(3R)-3-(diethylamino)pyrrolidin-1-yl]ethanone 2-(1,4-diazepan-1-yl)-1-[(3R)-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) 0.16 5.34 -84.44 3 5 2 41 284.448 5 ↓
Hi High (pH 8-9.5) 0.16 3.25 -34.79 2 5 1 40 283.44 5 ↓
Lo Low (pH 4.5-6) 0.16 4.6 -83.29 3 5 2 45 284.448 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1,4-diazepan-1-yl)-1-[(3S)-3-(diethylamino)pyrrolidin-1-yl]ethanone 2-(1,4-diazepan-1-yl)-1-[(3S)-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) 0.16 5.31 -84.44 3 5 2 41 284.448 5 ↓
Hi High (pH 8-9.5) 0.16 3.17 -34.5 2 5 1 40 283.44 5 ↓
Lo Low (pH 4.5-6) 0.16 4.58 -83.26 3 5 2 45 284.448 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-amino-N,N-diethyl-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]pyrrolidine-2-carboxamide (2S,4R)-4-amino-N,N-diethyl-1-[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) -1.06 3.73 -113.8 4 7 2 76 341.5 5 ↓
Hi High (pH 8-9.5) -1.06 1.58 -16.2 2 7 0 73 339.484 5 ↓
Hi High (pH 8-9.5) -1.06 3.45 -38.41 3 7 1 74 340.492 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-amino-N,N-diethyl-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]pyrrolidine-2-carboxamide (2S,4S)-4-amino-N,N-diethyl-1-[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) -1.06 3.72 -114.61 4 7 2 76 341.5 5 ↓
Hi High (pH 8-9.5) -1.06 1.55 -16.8 2 7 0 73 339.484 5 ↓
Hi High (pH 8-9.5) -1.06 3.43 -39.99 3 7 1 74 340.492 5 ↓

Parameters Provided:

ring.id = 308086
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 = 308086 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=308086&filter.purchasability=annotated

Embed Link to Results