Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_m8sa98p86s0k3vu81rs6ng5oc0, 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: 3-chloro-5-[[(1S)-1-(3-chloro-4-fluoro-phenyl)ethyl]amino]isothiazole-4-carbonitrile 3-chloro-5-[[(1S)-1-(3-chloro-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) 4.26 6.92 -9.34 1 3 0 49 316.188 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-5-[[(1R)-1-(3-chloro-4-fluoro-phenyl)ethyl]amino]isothiazole-4-carbonitrile 3-chloro-5-[[(1R)-1-(3-chloro-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) 4.26 6.92 -9.36 1 3 0 49 316.188 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-5-[(4-methylsulfanylphenyl)methylamino]isothiazole-4-carbonitrile 3-chloro-5-[(4-methylsulfanylphe…

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) 3.36 6.62 -9.14 1 3 0 49 295.82 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-5-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]isothiazole-4-carbonitrile 3-chloro-5-[[(1R)-1-(3,4-dichlor…

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) 4.77 7.33 -8.63 1 3 0 49 332.643 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-5-[(2-ethoxyphenyl)methyl-methyl-amino]isothiazole-4-carbonitrile 3-chloro-5-[(2-ethoxyphenyl)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) 3.56 7.36 -7.04 0 4 0 49 307.806 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-5-[methyl-[(3-nitrophenyl)methyl]amino]isothiazole-4-carbonitrile 3-chloro-5-[methyl-[(3-nitrophen…

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) 3.11 7.71 -15.18 0 6 0 86 308.75 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-5-[(4-nitrophenyl)methylamino]isothiazole-4-carbonitrile 3-chloro-5-[(4-nitrophenyl)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) 2.89 6.31 -15.01 1 6 0 95 294.723 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(4-bromo-2-chloro-phenyl)methylamino]-3-chloro-isothiazole-4-carbonitrile 5-[(4-bromo-2-chloro-phenyl)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) 4.34 6.67 -8.65 1 3 0 49 363.067 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2-bromo-5-methoxy-phenyl)methylamino]-3-chloro-isothiazole-4-carbonitrile 5-[(2-bromo-5-methoxy-phenyl)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) 3.72 5.46 -8.07 1 4 0 58 358.648 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-5-[(3-methoxy-4-methyl-phenyl)methylamino]isothiazole-4-carbonitrile 3-chloro-5-[(3-methoxy-4-methyl-…

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) 3.36 5.64 -9.07 1 4 0 58 293.779 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(3-chloro-4-cyano-isothiazol-5-yl)-methyl-amino]methyl]benzamide 3-[[(3-chloro-4-cyano-isothiazol…

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) 1.97 3.77 -14.59 2 5 0 83 306.778 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-5-[[3-(ethoxymethyl)phenyl]methylamino]isothiazole-4-carbonitrile 3-chloro-5-[[3-(ethoxymethyl)phe…

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 6.29 -9.05 1 4 0 58 307.806 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-5-[(3-nitrophenyl)methylamino]isothiazole-4-carbonitrile 3-chloro-5-[(3-nitrophenyl)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) 2.86 6.31 -14.77 1 6 0 95 294.723 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(1S)-1-(4-bromophenyl)ethyl]amino]-3-chloro-isothiazole-4-carbonitrile 5-[[(1S)-1-(4-bromophenyl)ethyl]…

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) 4.30 6.99 -8.14 1 3 0 49 342.649 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(1R)-1-(4-bromophenyl)ethyl]amino]-3-chloro-isothiazole-4-carbonitrile 5-[[(1R)-1-(4-bromophenyl)ethyl]…

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) 4.30 6.99 -8.11 1 3 0 49 342.649 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-5-[methyl-[(4-nitrophenyl)methyl]amino]isothiazole-4-carbonitrile 3-chloro-5-[methyl-[(4-nitrophen…

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) 3.13 7.72 -14.88 0 6 0 86 308.75 4 ↓

Parameters Provided:

ring.id = 21008
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 = 21008 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=21008&filter.purchasability=annotated

Embed Link to Results