Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_r075ne56mjv1b705c0e69n9vb5, 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: (7R)-N2,5,5-trimethyl-N2-(2-pyridylmethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (7R)-N2,5,5-trimethyl-N2-(2-pyri…

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) 0.76 6.22 -48.32 3 4 1 57 303.455 3 ↓
Hi High (pH 8-9.5) 0.76 5.89 -10.8 2 4 0 55 302.447 3 ↓
Mid Mid (pH 6-8) 0.76 6.61 -91.94 4 4 2 58 304.463 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N2,5,5-trimethyl-N2-(2-pyridylmethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (7S)-N2,5,5-trimethyl-N2-(2-pyri…

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) 0.76 6.21 -47.75 3 4 1 57 303.455 3 ↓
Hi High (pH 8-9.5) 0.76 5.89 -9.56 2 4 0 55 302.447 3 ↓
Mid Mid (pH 6-8) 0.76 6.61 -92.76 4 4 2 58 304.463 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-N2-methyl-N2-(2-pyridylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7R)-N2-methyl-N2-(2-pyridylmeth…

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) -0.13 5.33 -44.9 3 4 1 57 275.401 3 ↓
Mid Mid (pH 6-8) -0.13 5 -6.95 2 4 0 55 274.393 3 ↓
Lo Low (pH 4.5-6) -0.13 6.2 -171.67 5 4 3 59 277.417 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N2-methyl-N2-(2-pyridylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7S)-N2-methyl-N2-(2-pyridylmeth…

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) -0.13 5.33 -45.07 3 4 1 57 275.401 3 ↓
Mid Mid (pH 6-8) -0.13 5.01 -5.87 2 4 0 55 274.393 3 ↓
Lo Low (pH 4.5-6) -0.13 5.66 -97.87 4 4 2 58 276.409 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-N2,N7-dimethyl-N2-(2-pyridylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7R)-N2,N7-dimethyl-N2-(2-pyridy…

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) 2.12 7.08 -42.2 2 4 1 46 289.428 4 ↓
Hi High (pH 8-9.5) 2.12 5.68 -9.94 1 4 0 41 288.42 4 ↓
Mid Mid (pH 6-8) 2.12 7.47 -84.64 3 4 2 47 290.436 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N2,N7-dimethyl-N2-(2-pyridylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7S)-N2,N7-dimethyl-N2-(2-pyridy…

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) 2.12 7.07 -41.7 2 4 1 46 289.428 4 ↓
Hi High (pH 8-9.5) 2.12 5.66 -11.5 1 4 0 41 288.42 4 ↓
Mid Mid (pH 6-8) 2.12 7.48 -85.3 3 4 2 47 290.436 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-N7-ethyl-N2-methyl-N2-(2-pyridylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7R)-N7-ethyl-N2-methyl-N2-(2-py…

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) 2.50 7.94 -40.67 2 4 1 46 303.455 5 ↓
Hi High (pH 8-9.5) 2.50 6.6 -9.83 1 4 0 41 302.447 5 ↓
Mid Mid (pH 6-8) 2.50 8.32 -84.08 3 4 2 47 304.463 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N7-ethyl-N2-methyl-N2-(2-pyridylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7S)-N7-ethyl-N2-methyl-N2-(2-py…

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) 2.50 7.93 -40.26 2 4 1 46 303.455 5 ↓
Hi High (pH 8-9.5) 2.50 6.58 -11.37 1 4 0 41 302.447 5 ↓
Mid Mid (pH 6-8) 2.50 8.32 -84.63 3 4 2 47 304.463 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-5,5-dimethyl-2-[methyl(2-pyridylmethyl)amino]-6,7-dihydro-4H-1,3-benzothiazol-7-ol (7R)-5,5-dimethyl-2-[methyl(2-py…

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) 2.46 5.65 -10.02 1 4 0 49 303.431 3 ↓
Mid Mid (pH 6-8) 2.46 6.05 -25.87 2 4 1 50 304.439 3 ↓
Lo Low (pH 4.5-6) 2.46 6.41 -85.28 3 4 2 52 305.447 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-5,5-dimethyl-2-[methyl(2-pyridylmethyl)amino]-6,7-dihydro-4H-1,3-benzothiazol-7-ol (7S)-5,5-dimethyl-2-[methyl(2-py…

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) 2.46 5.65 -9.86 1 4 0 49 303.431 3 ↓
Mid Mid (pH 6-8) 2.46 6.05 -25.62 2 4 1 50 304.439 3 ↓
Lo Low (pH 4.5-6) 2.46 6.41 -85.78 3 4 2 52 305.447 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-2-[methyl(2-pyridylmethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (7R)-2-[methyl(2-pyridylmethyl)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) 1.57 4.74 -7.36 1 4 0 49 275.377 3 ↓
Lo Low (pH 4.5-6) 1.57 5.61 -84.32 3 4 2 52 277.393 3 ↓
Lo Low (pH 4.5-6) 1.57 5.08 -26.78 2 4 1 50 276.385 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-2-[methyl(2-pyridylmethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (7S)-2-[methyl(2-pyridylmethyl)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) 1.57 4.75 -7.34 1 4 0 49 275.377 3 ↓
Lo Low (pH 4.5-6) 1.57 5.07 -26.84 2 4 1 50 276.385 3 ↓
Lo Low (pH 4.5-6) 1.57 5.61 -83.55 3 4 2 52 277.393 3 ↓

Parameters Provided:

ring.id = 158301
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 = 158301 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=158301&filter.purchasability=annotated

Embed Link to Results