UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

8829477
8829477

Draw Identity 99% 90% 80% 70%

Popular Name: CPD-5202; cucurbitacin B CPD-5202; cucurbitacin B

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) 2.83 9.27 -15.16 3 8 0 138 558.712 6 ↓

Analogs

8829477
8829477

Draw Identity 99% 90% 80% 70%

Popular Name: 50 50

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) 2.83 9.12 -17.37 3 8 0 138 558.712 6 ↓

Analogs

42965302
42965302
42965304
42965304

Draw Identity 99% 90% 80% 70%

Popular Name: 23,24-dihydrocucurbitacin B; CPD-5205 23,24-dihydrocucurbitacin B; CPD…

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) 2.85 9.31 -15.14 3 8 0 138 560.728 7 ↓

Analogs

42965302
42965302
42965304
42965304

Draw Identity 99% 90% 80% 70%

Popular Name: 23,24-dihydrocucurbitacin B; CPD-5205 23,24-dihydrocucurbitacin B; CPD…

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) 2.85 7.54 -20.77 3 8 0 138 560.728 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-furyl-(2-methoxy-2-oxo-ethyl)-tetramethyl-dioxo-BLAHyl] [3-furyl-(2-methoxy-2-oxo-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) 4.70 13.5 -24.92 0 9 0 122 568.663 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: hydroxy-methyl-BLAHone hydroxy-methyl-BLAHone

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) 1.67 5.99 -40.07 2 3 1 42 262.373 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: hydroxy-methyl-BLAHone hydroxy-methyl-BLAHone

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) 1.67 6.45 -38.79 2 3 1 42 262.373 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8R,9S,10R,13S,14R,17S)-17-[(1S)-1,5-dimethylhexyl]-1-hydroxy-4,4,10,13,14-pentamethyl-1,2,7,8,9, (1R,8R,9S,10R,13S,14R,17S)-17-[(…

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) 7.65 13.18 -3.75 1 2 0 37 442.728 5 ↓

Analogs

8829477
8829477

Draw Identity 99% 90% 80% 70%

Popular Name: Cucurbitacin B Cucurbitacin B

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) 2.83 9.27 -19.25 3 8 0 138 558.712 6 ↓

Analogs

8829477
8829477

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-A18417645-001-05-3 BRD-A18417645-001-05-3

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) 2.83 8.34 -13.05 3 8 0 138 558.712 6 ↓

Analogs

8829477
8829477

Draw Identity 99% 90% 80% 70%

Popular Name: Cucurbitacin B Cucurbitacin B

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) 2.83 7.98 -22.48 3 8 0 138 558.712 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8'aR)-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one (8'aR)-8'a-methylspiro[1,3-dithi…

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) 2.82 8.79 -7.52 0 1 0 17 254.42 0 ↓

Parameters Provided:

ring.id = 169556
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 = 169556 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=169556&filter.purchasability=annotated

Embed Link to Results