Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_ol2pdlkb5urmtj5lc3qmebirf1, 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: 2-Fluoro-N-[2-(4-isobutyl-5-mercapto-4H-[1,2,4]triazol-3-yl)-ethyl]-benzamide 2-Fluoro-N-[2-(4-isobutyl-5-merc…

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) 1.79 8.01 -25.96 2 5 0 63 322.409 6 ↓
Mid Mid (pH 6-8) 2.51 7.91 -57.59 1 5 -1 60 321.401 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[methyl(propyl)amino]-N-[2-(4-methyl-5-sulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide 4-[methyl(propyl)amino]-N-[2-(4-…

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) 1.53 8.32 -22.76 2 6 0 66 333.461 7 ↓
Mid Mid (pH 6-8) 2.26 8.25 -53.76 1 6 -1 63 332.453 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-ethyl-5-sulfanyl-1,2,4-triazol-3-yl)ethyl]-4-nitro-benzamide N-[2-(4-ethyl-5-sulfanyl-1,2,4-t…

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) 0.88 7.82 -25.81 2 8 0 109 321.362 6 ↓
Mid Mid (pH 6-8) 1.61 7.59 -54.14 1 8 -1 106 320.354 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-ethyl-5-sulfanyl-1,2,4-triazol-3-yl)ethyl]-2,4-difluoro-benzamide N-[2-(4-ethyl-5-sulfanyl-1,2,4-t…

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) 1.18 7.25 -26.21 2 5 0 63 312.345 5 ↓
Mid Mid (pH 6-8) 1.91 7.02 -56.26 1 5 -1 60 311.337 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-fluoro-N-[2-(4-methyl-5-sulfanyl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)benzamide 4-fluoro-N-[2-(4-methyl-5-sulfan…

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) 1.54 7.26 -26.44 2 5 0 63 348.325 5 ↓
Mid Mid (pH 6-8) 2.26 7.14 -54.94 1 5 -1 60 347.317 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-ethyl-5-sulfanyl-1,2,4-triazol-3-yl)ethyl]-2,3-dimethyl-benzamide N-[2-(4-ethyl-5-sulfanyl-1,2,4-t…

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) 1.73 8.33 -20.96 2 5 0 63 304.419 5 ↓
Mid Mid (pH 6-8) 2.45 8.11 -52.67 1 5 -1 60 303.411 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5-difluoro-N-[2-(4-methyl-5-sulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide 2,5-difluoro-N-[2-(4-methyl-5-su…

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) 0.80 6.35 -23.41 2 5 0 63 298.318 4 ↓
Mid Mid (pH 6-8) 1.53 6.24 -54.41 1 5 -1 60 297.31 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-isobutoxy-N-[2-(4-methyl-5-sulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide 3-isobutoxy-N-[2-(4-methyl-5-sul…

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) 1.70 7.92 -25.03 2 6 0 72 334.445 7 ↓
Mid Mid (pH 6-8) 2.43 7.85 -55.46 1 6 -1 69 333.437 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[butyl(ethyl)amino]-N-[2-(4-isopropyl-5-sulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide 4-[butyl(ethyl)amino]-N-[2-(4-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) 3.20 11.16 -21 2 6 0 66 389.569 10 ↓
Mid Mid (pH 6-8) 3.93 11.1 -52.91 1 6 -1 63 388.561 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5-difluoro-N-[2-(4-isopropyl-5-sulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide 2,5-difluoro-N-[2-(4-isopropyl-5…

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) 1.54 7.47 -22.06 2 5 0 63 326.372 5 ↓
Mid Mid (pH 6-8) 2.27 7.4 -53.39 1 5 -1 60 325.364 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-ethyl-5-sulfanyl-1,2,4-triazol-3-yl)ethyl]-2-fluoro-5-methyl-benzamide N-[2-(4-ethyl-5-sulfanyl-1,2,4-t…

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) 1.47 7.85 -25.74 2 5 0 63 308.382 5 ↓
Mid Mid (pH 6-8) 2.19 7.63 -57.25 1 5 -1 60 307.374 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[2-(4-ethyl-5-sulfanyl-1,2,4-triazol-3-yl)ethyl]-4,5-difluoro-benzamide 2-chloro-N-[2-(4-ethyl-5-sulfany…

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) 1.79 7.73 -21.64 2 5 0 63 346.79 5 ↓
Mid Mid (pH 6-8) 2.51 7.5 -51.4 1 5 -1 60 345.782 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-ethyl-5-sulfanyl-1,2,4-triazol-3-yl)ethyl]-4-pentoxy-benzamide N-[2-(4-ethyl-5-sulfanyl-1,2,4-t…

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 9.7 -22.07 2 6 0 72 362.499 10 ↓
Hi High (pH 8-9.5) 3.65 9.64 -53.23 1 6 -1 69 361.491 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-ethyl-5-sulfanyl-1,2,4-triazol-3-yl)ethyl]-2,5-difluoro-benzamide N-[2-(4-ethyl-5-sulfanyl-1,2,4-t…

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) 1.18 7.25 -23.37 2 5 0 63 312.345 5 ↓
Mid Mid (pH 6-8) 1.91 7.02 -54.77 1 5 -1 60 311.337 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-hydroxy-N-[2-(4-methyl-5-sulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide 3-chloro-4-hydroxy-N-[2-(4-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) 0.94 3.91 -25.44 3 6 0 83 312.782 4 ↓
Hi High (pH 8-9.5) 1.66 4.57 -91.31 1 6 -2 83 310.766 4 ↓
Mid Mid (pH 6-8) 1.66 3.8 -55.21 2 6 -1 80 311.774 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-hydroxy-N-[2-(4-isopropyl-5-sulfanyl-1,2,4-triazol-3-yl)ethyl]-4-nitro-benzamide 3-hydroxy-N-[2-(4-isopropyl-5-su…

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) 0.96 6.1 -27.11 3 9 0 129 351.388 6 ↓
Hi High (pH 8-9.5) 1.68 7.03 -98.48 1 9 -2 129 349.372 6 ↓
Mid Mid (pH 6-8) 0.96 7.09 -61 2 9 -1 132 350.38 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-ethyl-5-sulfanyl-1,2,4-triazol-3-yl)ethyl]-2-hydroxy-5-(methanesulfonamido)benzamide N-[2-(4-ethyl-5-sulfanyl-1,2,4-t…

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) 0.62 2.41 -49.41 3 9 -1 131 384.463 7 ↓
Mid Mid (pH 6-8) 0.62 2.25 -32.5 4 9 0 129 385.471 7 ↓
Mid Mid (pH 6-8) 1.35 2.18 -91.08 2 9 -2 128 383.455 7 ↓

Parameters Provided:

ring.id = 171537
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 = 171537 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=171537&filter.purchasability=annotated

Embed Link to Results