Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_e50l7kui7po2ah2g7kbpvkphi3, 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

35766651
35766651

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[cyclopentyl(methyl)amino]methyl]benzothiophene-2-carboxylic 3-[[cyclopentyl(methyl)amino]met…

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 10.46 -42.71 1 3 0 45 289.4 4 ↓

Analogs

9453873
9453873
9453879
9453879
7910955
7910955

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[cyclopentyl(methyl)amino]methyl]-4-fluoro-benzothiophene-2-carboxylic 3-[[cyclopentyl(methyl)amino]met…

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) 3.96 10.41 -34.86 1 3 0 45 307.39 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[2-(methylaminomethyl)benzothiophen-3-yl]methyl]cyclopentanamine N-methyl-N-[[2-(methylaminomethy…

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) 3.83 9.95 -110.01 3 2 2 21 290.476 5 ↓
Hi High (pH 8-9.5) 3.83 8.5 -33.78 2 2 1 16 289.468 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(ethylaminomethyl)benzothiophen-3-yl]methyl]-N-methyl-cyclopentanamine N-[[2-(ethylaminomethyl)benzothi…

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) 4.21 10.82 -110.16 3 2 2 21 304.503 6 ↓
Hi High (pH 8-9.5) 4.21 9.44 -33.93 2 2 1 16 303.495 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-fluoro-2-(methylaminomethyl)benzothiophen-3-yl]methyl]-N-methyl-cyclopentanamine N-[[4-fluoro-2-(methylaminomethy…

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) 3.95 9.89 -105.04 3 2 2 21 308.466 5 ↓
Hi High (pH 8-9.5) 3.95 8.45 -28.05 2 2 1 16 307.458 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(aminomethyl)-4-fluoro-benzothiophen-3-yl]methyl]-N-methyl-cyclopentanamine N-[[2-(aminomethyl)-4-fluoro-ben…

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) 3.58 8.17 -112.94 4 2 2 32 294.439 4 ↓
Hi High (pH 8-9.5) 3.58 7.74 -31.06 3 2 1 30 293.431 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(aminomethyl)benzothiophen-3-yl]methyl]-N-methyl-cyclopentanamine N-[[2-(aminomethyl)benzothiophen…

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) 3.46 8.08 -116.75 4 2 2 32 276.449 4 ↓
Hi High (pH 8-9.5) 3.46 7.68 -37.24 3 2 1 30 275.441 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-N-[[2-(methylaminomethyl)benzothiophen-3-yl]methyl]cyclopentanamine N-ethyl-N-[[2-(methylaminomethyl…

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) 4.21 10.46 -108.47 3 2 2 21 304.503 6 ↓
Hi High (pH 8-9.5) 4.21 9.01 -35.77 2 2 1 16 303.495 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(aminomethyl)-4-fluoro-benzothiophen-3-yl]methyl]-N-ethyl-cyclopentanamine N-[[2-(aminomethyl)-4-fluoro-ben…

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) 3.95 9.01 -112.57 4 2 2 32 308.466 5 ↓
Hi High (pH 8-9.5) 3.95 8.6 -28.5 3 2 1 30 307.458 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(aminomethyl)benzothiophen-3-yl]methyl]-N-ethyl-cyclopentanamine N-[[2-(aminomethyl)benzothiophen…

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) 3.84 8.58 -115.03 4 2 2 32 290.476 5 ↓
Hi High (pH 8-9.5) 3.84 8.18 -33.18 3 2 1 30 289.468 5 ↓

Parameters Provided:

ring.id = 144752
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 = 144752 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=144752&filter.purchasability=annotated

Embed Link to Results