UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

17078976
17078976

Draw Identity 99% 90% 80% 70%

Popular Name: 2-benzothiazol-2-yl-4-[1-(3-methoxypropylamino)ethylidene]-5-propyl-pyrazol-3-one 2-benzothiazol-2-yl-4-[1-(3-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) 3.79 8.57 -24.63 1 6 0 69 372.494 8 ↓
Mid Mid (pH 6-8) 4.07 -2.22 -46.2 1 6 1 68 373.502 8 ↓

Analogs

17122624
17122624

Draw Identity 99% 90% 80% 70%

Popular Name: 2-benzothiazol-2-yl-4-[1-(2-methoxyethylamino)ethylidene]-5-methyl-pyrazol-3-one 2-benzothiazol-2-yl-4-[1-(2-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) 2.44 6.26 -25.05 1 6 0 69 330.413 5 ↓
Mid Mid (pH 6-8) 2.73 -2.79 -47.72 1 6 1 68 331.421 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-benzothiazol-2-yl-4-[1-(2-methoxyethylamino)ethylidene]-5-propyl-pyrazol-3-one 2-benzothiazol-2-yl-4-[1-(2-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) 3.52 7.83 -24.13 1 6 0 69 358.467 7 ↓
Mid Mid (pH 6-8) 3.79 -2.52 -48.32 1 6 1 68 359.475 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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) 3.70 9.07 -30.91 1 7 0 86 386.477 6 ↓
Mid Mid (pH 6-8) 3.38 -0.37 -55.63 1 7 1 85 387.485 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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) 2.50 7 -36.52 1 8 0 95 388.449 8 ↓
Mid Mid (pH 6-8) 2.18 -1.81 -60.88 1 8 1 95 389.457 8 ↓

Analogs

17078915
17078915
17082000
17082000

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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) 2.77 7.74 -36.94 1 8 0 95 402.476 9 ↓
Mid Mid (pH 6-8) 2.45 -1.77 -63.3 1 8 1 95 403.484 9 ↓

Parameters Provided:

ring.id = 248729
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 = 248729 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=248729&filter.purchasability=annotated

Embed Link to Results