UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36634118
36634118
36634119
36634119
36634120
36634120

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2R,3R)-3-methyl-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2,3-dihydro-1,4-benz (NE,2R,3R)-3-methyl-N-(7-methyl-…

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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) 4.04 7.33 -14.59 0 7 0 71 384.413 1 ↓

Analogs

36634119
36634119
36634120
36634120
36634117
36634117

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2R,3S)-3-methyl-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2,3-dihydro-1,4-benz (NE,2R,3S)-3-methyl-N-(7-methyl-…

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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) 4.04 7.43 -12.72 0 7 0 71 384.413 1 ↓

Analogs

36634120
36634120
36634118
36634118
36634117
36634117

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2S,3R)-3-methyl-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2,3-dihydro-1,4-benz (NE,2S,3R)-3-methyl-N-(7-methyl-…

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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) 4.04 7.56 -12.15 0 7 0 71 384.413 1 ↓

Analogs

36634118
36634118
36634119
36634119
36634117
36634117

Draw Identity 99% 90% 80% 70%

Popular Name: (NE,2S,3S)-3-methyl-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2,3-dihydro-1,4-benz (NE,2S,3S)-3-methyl-N-(7-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) 4.04 7.47 -13.37 0 7 0 71 384.413 1 ↓

Analogs

36634157
36634157
36634158
36634158
36634159
36634159

Draw Identity 99% 90% 80% 70%

Popular Name: (NZ,2S,3S)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-methyl-2,3-dihydro-1,4-benzo (NZ,2S,3S)-N-(7-ethyl-[1,3]dioxo…

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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) 4.42 8.86 -13.46 0 7 0 71 398.44 2 ↓

Analogs

36634158
36634158
36634159
36634159
36634156
36634156

Draw Identity 99% 90% 80% 70%

Popular Name: (NZ,2S,3R)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-methyl-2,3-dihydro-1,4-benzo (NZ,2S,3R)-N-(7-ethyl-[1,3]dioxo…

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) 4.42 8.98 -12.38 0 7 0 71 398.44 2 ↓

Analogs

36634159
36634159
36634156
36634156
36634157
36634157

Draw Identity 99% 90% 80% 70%

Popular Name: (NZ,2R,3S)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-methyl-2,3-dihydro-1,4-benzo (NZ,2R,3S)-N-(7-ethyl-[1,3]dioxo…

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) 4.42 8.96 -12.31 0 7 0 71 398.44 2 ↓

Analogs

36634156
36634156
36634157
36634157
36634158
36634158

Draw Identity 99% 90% 80% 70%

Popular Name: (NZ,2R,3R)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-methyl-2,3-dihydro-1,4-benzo (NZ,2R,3R)-N-(7-ethyl-[1,3]dioxo…

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) 4.42 8.88 -13.47 0 7 0 71 398.44 2 ↓

Parameters Provided:

ring.id = 99459
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 = 99459 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=99459&filter.purchasability=annotated

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