Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_5ok5b6hmqijn9af4ssb2bluqm7, 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: (1S,2S)-2-[[cyclopropylmethyl(methyl)amino]methyl]cycloheptanol (1S,2S)-2-[[cyclopropylmethyl(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) 2.86 6.22 -32.43 2 2 1 25 212.357 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[cyclopropylmethyl(methyl)amino]methyl]cycloheptanol (1S,2R)-2-[[cyclopropylmethyl(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) 2.86 6.3 -31.58 2 2 1 25 212.357 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[cyclopropylmethyl(propyl)amino]methyl]cycloheptanol (1S,2S)-2-[[cyclopropylmethyl(pr…

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) 3.73 7.41 -31.29 2 2 1 25 240.411 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[cyclopropylmethyl(propyl)amino]methyl]cycloheptanol (1S,2R)-2-[[cyclopropylmethyl(pr…

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) 3.73 7.73 -30.48 2 2 1 25 240.411 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[[(1S)-1-cyclopropylethyl]-(2-methoxyethyl)amino]methyl]cycloheptanol (1S,2S)-2-[[[(1S)-1-cyclopropyle…

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) 3.17 6.46 -29.63 2 3 1 34 270.437 7 ↓
Hi High (pH 8-9.5) 3.17 4.97 -2.54 1 3 0 33 269.429 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[[(1R)-1-cyclopropylethyl]-(2-methoxyethyl)amino]methyl]cycloheptanol (1S,2S)-2-[[[(1R)-1-cyclopropyle…

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) 3.17 6.57 -29.29 2 3 1 34 270.437 7 ↓
Hi High (pH 8-9.5) 3.17 5.11 -2.6 1 3 0 33 269.429 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[cyclopropylmethyl(isopropyl)amino]methyl]cycloheptanol (1S,2S)-2-[[cyclopropylmethyl(is…

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) 3.53 7.19 -29.35 2 2 1 25 240.411 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[cyclopropylmethyl(isopropyl)amino]methyl]cycloheptanol (1S,2R)-2-[[cyclopropylmethyl(is…

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) 3.53 7.2 -28.9 2 2 1 25 240.411 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[cyclopropylmethyl(ethyl)amino]methyl]cycloheptanamine (1S,2S)-2-[[cyclopropylmethyl(et…

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) 2.74 6.95 -113.66 4 2 2 32 226.408 5 ↓
Hi High (pH 8-9.5) 2.74 4.87 -43.15 3 2 1 31 225.4 5 ↓
Mid Mid (pH 6-8) 2.74 7.82 -32.6 3 2 1 30 225.4 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[cyclopropylmethyl(ethyl)amino]methyl]cycloheptanamine (1S,2R)-2-[[cyclopropylmethyl(et…

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) 2.74 7.5 -114.34 4 2 2 32 226.408 5 ↓
Hi High (pH 8-9.5) 2.74 5.04 -43.05 3 2 1 31 225.4 5 ↓
Mid Mid (pH 6-8) 2.74 7.22 -31.12 3 2 1 30 225.4 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[cyclopropylmethyl(ethyl)amino]methyl]cycloheptanol (1S,2S)-2-[[cyclopropylmethyl(et…

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) 3.23 6.94 -30.79 2 2 1 25 226.384 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[cyclopropylmethyl(ethyl)amino]methyl]cycloheptanol (1S,2R)-2-[[cyclopropylmethyl(et…

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) 3.23 6.98 -30.12 2 2 1 25 226.384 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[[cyclopropylmethyl(ethyl)amino]methyl]-N-ethyl-cycloheptanamine (1R,2R)-2-[[cyclopropylmethyl(et…

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) 4.03 10.15 -105.84 3 2 2 21 254.462 7 ↓
Hi High (pH 8-9.5) 4.03 8.82 -33.38 2 2 1 16 253.454 7 ↓
Mid Mid (pH 6-8) 4.03 8.58 -35.87 2 2 1 20 253.454 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[cyclopropylmethyl(ethyl)amino]methyl]-N-ethyl-cycloheptanamine (1S,2R)-2-[[cyclopropylmethyl(et…

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) 4.03 10.25 -107.01 3 2 2 21 254.462 7 ↓
Hi High (pH 8-9.5) 4.03 9.58 -30.03 2 2 1 16 253.454 7 ↓
Mid Mid (pH 6-8) 4.03 8.54 -36.13 2 2 1 20 253.454 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[[cyclopropylmethyl(ethyl)amino]methyl]-N-ethyl-cycloheptanamine (1R,2S)-2-[[cyclopropylmethyl(et…

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) 4.03 9.91 -106.08 3 2 2 21 254.462 7 ↓
Hi High (pH 8-9.5) 4.03 9.19 -28.5 2 2 1 16 253.454 7 ↓
Mid Mid (pH 6-8) 4.03 8.18 -36.16 2 2 1 20 253.454 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[cyclopropylmethyl(ethyl)amino]methyl]-N-ethyl-cycloheptanamine (1S,2S)-2-[[cyclopropylmethyl(et…

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) 4.03 10.14 -105.74 3 2 2 21 254.462 7 ↓
Hi High (pH 8-9.5) 4.03 9.32 -29.93 2 2 1 16 253.454 7 ↓
Mid Mid (pH 6-8) 4.03 8.67 -35.92 2 2 1 20 253.454 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[cyclopropylmethyl(ethyl)amino]methyl]-N-methyl-cycloheptanamine (1S,2S)-2-[[cyclopropylmethyl(et…

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) 3.65 9.3 -106.33 3 2 2 21 240.435 6 ↓
Hi High (pH 8-9.5) 3.65 7.77 -37.49 2 2 1 20 239.427 6 ↓
Hi High (pH 8-9.5) 3.65 7.75 -32.69 2 2 1 16 239.427 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[cyclopropylmethyl(ethyl)amino]methyl]-N-methyl-cycloheptanamine (1S,2R)-2-[[cyclopropylmethyl(et…

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) 3.65 9.36 -106.91 3 2 2 21 240.435 6 ↓
Hi High (pH 8-9.5) 3.65 7.38 -37.13 2 2 1 20 239.427 6 ↓
Hi High (pH 8-9.5) 3.65 8.04 -32.6 2 2 1 16 239.427 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[[cyclopropylmethyl(ethyl)amino]methyl]-N-propyl-cycloheptanamine (1R,2R)-2-[[cyclopropylmethyl(et…

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) 4.53 10.89 -107.79 3 2 2 21 268.489 8 ↓
Hi High (pH 8-9.5) 4.53 9.56 -33.6 2 2 1 16 267.481 8 ↓
Mid Mid (pH 6-8) 4.53 9.35 -36.75 2 2 1 20 267.481 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[cyclopropylmethyl(ethyl)amino]methyl]-N-propyl-cycloheptanamine (1S,2R)-2-[[cyclopropylmethyl(et…

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) 4.53 10.99 -107.68 3 2 2 21 268.489 8 ↓
Hi High (pH 8-9.5) 4.53 10.34 -30.48 2 2 1 16 267.481 8 ↓
Mid Mid (pH 6-8) 4.53 9.29 -36.44 2 2 1 20 267.481 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[[cyclopropylmethyl(ethyl)amino]methyl]-N-propyl-cycloheptanamine (1R,2S)-2-[[cyclopropylmethyl(et…

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) 4.53 10.67 -108.33 3 2 2 21 268.489 8 ↓
Hi High (pH 8-9.5) 4.53 9.95 -28.91 2 2 1 16 267.481 8 ↓
Mid Mid (pH 6-8) 4.53 8.94 -36.98 2 2 1 20 267.481 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[cyclopropylmethyl(ethyl)amino]methyl]-N-propyl-cycloheptanamine (1S,2S)-2-[[cyclopropylmethyl(et…

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) 4.53 10.9 -107.73 3 2 2 21 268.489 8 ↓
Hi High (pH 8-9.5) 4.53 10.08 -30.15 2 2 1 16 267.481 8 ↓
Mid Mid (pH 6-8) 4.53 9.43 -36.68 2 2 1 20 267.481 8 ↓

Parameters Provided:

ring.id = 111311
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 = 111311 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=111311&filter.purchasability=annotated

Embed Link to Results