Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_hm1vg3u4su671eg9382b1p9371, 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: N-[[3-(diethylaminomethyl)-4-fluoro-benzothiophen-2-yl]methyl]cyclopropanamine N-[[3-(diethylaminomethyl)-4-flu…

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) 3.67 10.42 -104 3 2 2 21 308.466 7 ↓
Hi High (pH 8-9.5) 3.67 8.39 -30.87 2 2 1 16 307.458 7 ↓
Hi High (pH 8-9.5) 3.67 8.28 -35.44 2 2 1 20 307.458 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[butyl(methyl)amino]methyl]benzothiophen-2-yl]methyl]cyclopropanamine N-[[3-[[butyl(methyl)amino]methy…

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) 4.24 11.59 -112.01 3 2 2 21 304.503 8 ↓
Hi High (pH 8-9.5) 4.24 8.86 -37.49 2 2 1 20 303.495 8 ↓
Hi High (pH 8-9.5) 4.24 10.3 -39.14 2 2 1 16 303.495 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[isopropyl(methyl)amino]methyl]benzothiophen-2-yl]methyl]cyclopropanamine N-[[3-[[isopropyl(methyl)amino]m…

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) 3.47 10.6 -105.57 3 2 2 21 290.476 6 ↓
Hi High (pH 8-9.5) 3.47 9.28 -35.79 2 2 1 16 289.468 6 ↓
Hi High (pH 8-9.5) 3.47 7.75 -37.42 2 2 1 20 289.468 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-fluoro-3-[[isopropyl(methyl)amino]methyl]benzothiophen-2-yl]methyl]cyclopropanamine N-[[4-fluoro-3-[[isopropyl(methy…

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) 3.59 10.22 -101.35 3 2 2 21 308.466 6 ↓
Hi High (pH 8-9.5) 3.59 8.92 -31.09 2 2 1 16 307.458 6 ↓
Hi High (pH 8-9.5) 3.59 7.82 -37.97 2 2 1 20 307.458 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-(dimethylaminomethyl)-4-fluoro-benzothiophen-2-yl]methyl]cyclopropanamine N-[[3-(dimethylaminomethyl)-4-fl…

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) 2.92 9.21 -105.33 3 2 2 21 280.412 5 ↓
Hi High (pH 8-9.5) 2.92 7.93 -32.98 2 2 1 16 279.404 5 ↓
Hi High (pH 8-9.5) 2.92 6.47 -35.45 2 2 1 20 279.404 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[methyl-[(1R)-1-methylpropyl]amino]methyl]benzothiophen-2-yl]methyl]cyclopropanamine N-[[3-[[methyl-[(1R)-1-methylpro…

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) 4.01 10.79 -107.43 3 2 2 21 304.503 7 ↓
Hi High (pH 8-9.5) 4.01 8.85 -37.22 2 2 1 20 303.495 7 ↓
Hi High (pH 8-9.5) 4.01 9.51 -36.53 2 2 1 16 303.495 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[methyl-[(1S)-1-methylpropyl]amino]methyl]benzothiophen-2-yl]methyl]cyclopropanamine N-[[3-[[methyl-[(1S)-1-methylpro…

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) 4.01 10.68 -103.31 3 2 2 21 304.503 7 ↓
Hi High (pH 8-9.5) 4.01 8.7 -36.65 2 2 1 20 303.495 7 ↓
Hi High (pH 8-9.5) 4.01 9.39 -35.74 2 2 1 16 303.495 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[methyl(propyl)amino]methyl]benzothiophen-2-yl]methyl]cyclopropanamine N-[[3-[[methyl(propyl)amino]meth…

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) 3.68 10.81 -110.36 3 2 2 21 290.476 7 ↓
Hi High (pH 8-9.5) 3.68 8.07 -37.42 2 2 1 20 289.468 7 ↓
Hi High (pH 8-9.5) 3.68 9.52 -38.34 2 2 1 16 289.468 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-fluoro-3-[[methyl(propyl)amino]methyl]benzothiophen-2-yl]methyl]cyclopropanamine N-[[4-fluoro-3-[[methyl(propyl)a…

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) 3.79 10.62 -105.99 3 2 2 21 308.466 7 ↓
Hi High (pH 8-9.5) 3.79 8.03 -35.9 2 2 1 20 307.458 7 ↓
Hi High (pH 8-9.5) 3.79 9.34 -31.87 2 2 1 16 307.458 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[ethyl(methyl)amino]methyl]benzothiophen-2-yl]methyl]cyclopropanamine N-[[3-[[ethyl(methyl)amino]methy…

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) 3.18 10.06 -108.63 3 2 2 21 276.449 6 ↓
Hi High (pH 8-9.5) 3.18 7.32 -37.28 2 2 1 20 275.441 6 ↓
Hi High (pH 8-9.5) 3.18 8.78 -37.85 2 2 1 16 275.441 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[ethyl(methyl)amino]methyl]-4-fluoro-benzothiophen-2-yl]methyl]cyclopropanamine N-[[3-[[ethyl(methyl)amino]methy…

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) 3.29 9.87 -104.42 3 2 2 21 294.439 6 ↓
Hi High (pH 8-9.5) 3.29 8.58 -31.5 2 2 1 16 293.431 6 ↓
Hi High (pH 8-9.5) 3.29 7.28 -35.63 2 2 1 20 293.431 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[ethyl(isopropyl)amino]methyl]benzothiophen-2-yl]methyl]cyclopropanamine N-[[3-[[ethyl(isopropyl)amino]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) 3.85 10.67 -100.3 3 2 2 21 304.503 7 ↓
Hi High (pH 8-9.5) 3.85 9.38 -34.63 2 2 1 16 303.495 7 ↓
Hi High (pH 8-9.5) 3.85 8.57 -36.9 2 2 1 20 303.495 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[ethyl(propyl)amino]methyl]benzothiophen-2-yl]methyl]cyclopropanamine N-[[3-[[ethyl(propyl)amino]methy…

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) 4.05 11.23 -106.74 3 2 2 21 304.503 8 ↓
Hi High (pH 8-9.5) 4.05 9.08 -36.28 2 2 1 20 303.495 8 ↓
Hi High (pH 8-9.5) 4.05 9.93 -37.45 2 2 1 16 303.495 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[isobutyl(methyl)amino]methyl]benzothiophen-2-yl]methyl]cyclopropanamine N-[[3-[[isobutyl(methyl)amino]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) 3.92 11.17 -109.44 3 2 2 21 304.503 7 ↓
Hi High (pH 8-9.5) 3.92 10.22 -37.75 2 2 1 16 303.495 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[2-methoxyethyl(methyl)amino]methyl]benzothiophen-2-yl]methyl]cyclopropanamine N-[[3-[[2-methoxyethyl(methyl)am…

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) 2.78 9.25 -104.35 3 3 2 30 306.475 8 ↓
Hi High (pH 8-9.5) 2.78 5.1 -5.66 1 3 0 24 304.459 8 ↓
Mid Mid (pH 6-8) 2.78 6.4 -39.94 2 3 1 29 305.467 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-(2-ethoxyethoxymethyl)benzothiophen-2-yl]methyl]cyclopropanamine N-[[3-(2-ethoxyethoxymethyl)benz…

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 8.28 -41.4 2 3 1 35 306.451 9 ↓
Hi High (pH 8-9.5) 3.12 6.99 -7.16 1 3 0 30 305.443 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(3-methylbenzothiophen-2-yl)ethyl]cyclopropanamine N-[(1R)-1-(3-methylbenzothiophen…

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) 4.00 8.52 -33.74 2 1 1 17 232.372 3 ↓
Hi High (pH 8-9.5) 4.00 7.44 -4.59 1 1 0 12 231.364 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(3-methylbenzothiophen-2-yl)ethyl]cyclopropanamine N-[(1S)-1-(3-methylbenzothiophen…

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) 4.00 8.51 -34.15 2 1 1 17 232.372 3 ↓
Hi High (pH 8-9.5) 4.00 7.42 -4.04 1 1 0 12 231.364 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-chlorobenzothiophen-2-yl)methyl-cyclopropyl-amino]acetic 2-[(3-chlorobenzothiophen-2-yl)m…

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) 2.25 10.59 -29.52 1 3 0 45 295.791 5 ↓
Hi High (pH 8-9.5) 2.25 8.66 -48.64 0 3 -1 43 294.783 5 ↓

Parameters Provided:

ring.id = 225144
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 = 225144 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=225144&filter.purchasability=annotated

Embed Link to Results