Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_c5md1625vk6a73gio9bcm5khg7, 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)-N-methyl-2-pyrimidin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (7R)-N-methyl-2-pyrimidin-4-yl-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) 1.54 5.04 -42.63 2 4 1 55 247.347 2 ↓
Hi High (pH 8-9.5) 1.54 3.62 -6.39 1 4 0 51 246.339 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N-methyl-2-pyrimidin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (7S)-N-methyl-2-pyrimidin-4-yl-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) 1.54 5.04 -42.63 2 4 1 55 247.347 2 ↓
Hi High (pH 8-9.5) 1.54 3.61 -8.07 1 4 0 51 246.339 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-N-ethyl-2-pyrimidin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (7R)-N-ethyl-2-pyrimidin-4-yl-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) 1.92 5.88 -41.36 2 4 1 55 261.374 3 ↓
Hi High (pH 8-9.5) 1.92 4.55 -6.22 1 4 0 51 260.366 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N-ethyl-2-pyrimidin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (7S)-N-ethyl-2-pyrimidin-4-yl-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) 1.92 5.88 -41.35 2 4 1 55 261.374 3 ↓
Hi High (pH 8-9.5) 1.92 4.54 -7.92 1 4 0 51 260.366 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-N-propyl-2-pyrimidin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (7R)-N-propyl-2-pyrimidin-4-yl-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) 2.42 6.65 -41.92 2 4 1 55 275.401 4 ↓
Hi High (pH 8-9.5) 2.42 5.32 -6.15 1 4 0 51 274.393 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N-propyl-2-pyrimidin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (7S)-N-propyl-2-pyrimidin-4-yl-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) 2.42 6.65 -41.96 2 4 1 55 275.401 4 ↓
Hi High (pH 8-9.5) 2.42 5.3 -7.88 1 4 0 51 274.393 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-N,5,5-trimethyl-2-pyrimidin-4-yl-6,7-dihydro-4H-1,3-benzothiazol-7-amine (7R)-N,5,5-trimethyl-2-pyrimidin…

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) 2.43 5.92 -42.81 2 4 1 55 275.401 2 ↓
Hi High (pH 8-9.5) 2.43 4.49 -7.55 1 4 0 51 274.393 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N,5,5-trimethyl-2-pyrimidin-4-yl-6,7-dihydro-4H-1,3-benzothiazol-7-amine (7S)-N,5,5-trimethyl-2-pyrimidin…

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) 2.43 5.92 -42.81 2 4 1 55 275.401 2 ↓
Hi High (pH 8-9.5) 2.43 4.49 -5.93 1 4 0 51 274.393 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-N-ethyl-5,5-dimethyl-2-pyrimidin-4-yl-6,7-dihydro-4H-1,3-benzothiazol-7-amine (7R)-N-ethyl-5,5-dimethyl-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) 2.81 6.77 -41.33 2 4 1 55 289.428 3 ↓
Hi High (pH 8-9.5) 2.81 5.43 -5.77 1 4 0 51 288.42 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N-ethyl-5,5-dimethyl-2-pyrimidin-4-yl-6,7-dihydro-4H-1,3-benzothiazol-7-amine (7S)-N-ethyl-5,5-dimethyl-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) 2.81 6.77 -41.32 2 4 1 55 289.428 3 ↓
Hi High (pH 8-9.5) 2.81 5.43 -7.38 1 4 0 51 288.42 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-5,5-dimethyl-N-propyl-2-pyrimidin-4-yl-6,7-dihydro-4H-1,3-benzothiazol-7-amine (7R)-5,5-dimethyl-N-propyl-2-pyr…

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) 3.31 7.53 -41.95 2 4 1 55 303.455 4 ↓
Hi High (pH 8-9.5) 3.31 6.2 -5.7 1 4 0 51 302.447 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-5,5-dimethyl-N-propyl-2-pyrimidin-4-yl-6,7-dihydro-4H-1,3-benzothiazol-7-amine (7S)-5,5-dimethyl-N-propyl-2-pyr…

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) 3.31 7.53 -41.95 2 4 1 55 303.455 4 ↓
Hi High (pH 8-9.5) 3.31 6.19 -7.35 1 4 0 51 302.447 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-5,5-dimethyl-2-pyrimidin-4-yl-6,7-dihydro-4H-1,3-benzothiazol-7-amine (7R)-5,5-dimethyl-2-pyrimidin-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) 0.18 4.16 -48.73 3 4 1 66 261.374 1 ↓
Mid Mid (pH 6-8) 0.18 3.84 -7.08 2 4 0 65 260.366 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-5,5-dimethyl-2-pyrimidin-4-yl-6,7-dihydro-4H-1,3-benzothiazol-7-amine (7S)-5,5-dimethyl-2-pyrimidin-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) 0.18 4.16 -48.71 3 4 1 66 261.374 1 ↓
Mid Mid (pH 6-8) 0.18 3.84 -5.92 2 4 0 65 260.366 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-5,5-dimethyl-2-pyrimidin-4-yl-6,7-dihydro-4H-1,3-benzothiazol-7-ol (7R)-5,5-dimethyl-2-pyrimidin-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) 1.88 3.59 -9.75 1 4 0 59 261.35 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-5,5-dimethyl-2-pyrimidin-4-yl-6,7-dihydro-4H-1,3-benzothiazol-7-ol (7S)-5,5-dimethyl-2-pyrimidin-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) 1.88 3.6 -9.74 1 4 0 59 261.35 1 ↓

Parameters Provided:

ring.id = 521514
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 = 521514 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=521514&filter.purchasability=annotated

Embed Link to Results