UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5R,8R,10R,13R,14S,17S)-5,17-dihydroxy-13-methyl-2-[3-(methylamino)phenyl]-1,2,4,6,7,8,10,12,14,1 (2R,5R,8R,10R,13R,14S,17S)-5,17-…

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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) 4.95 7.21 -6.23 3 3 0 52 411.611 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5R,8R,10R,13S,14S,17S)-5,17-dihydroxy-13-methyl-2-[3-(methylamino)phenyl]-1,2,4,6,7,8,10,12,14,1 (2R,5R,8R,10R,13S,14S,17S)-5,17-…

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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) 4.95 7.24 -6.41 3 3 0 52 411.611 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5R,8S,10R,13R,14S,17S)-5,17-dihydroxy-13-methyl-2-[3-(methylamino)phenyl]-1,2,4,6,7,8,10,12,14,1 (2R,5R,8S,10R,13R,14S,17S)-5,17-…

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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) 4.95 7.54 -6.59 3 3 0 52 411.611 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5R,8S,10R,13S,14S,17S)-5,17-dihydroxy-13-methyl-2-[3-(methylamino)phenyl]-1,2,4,6,7,8,10,12,14,1 (2R,5R,8S,10R,13S,14S,17S)-5,17-…

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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) 4.95 7.29 -6.43 3 3 0 52 411.611 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(2R,5R,8R,10R,13R,14S,17S)-5,17-dihydroxy-13-methyl-3-thioxo-1,2,4,6,7,8,10,12,14,15,16,17-dod N-[3-[(2R,5R,8R,10R,13R,14S,17S)…

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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) 4.58 8.19 -10.09 2 4 0 61 439.621 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(2R,5R,8R,10R,13S,14S,17S)-5,17-dihydroxy-13-methyl-3-thioxo-1,2,4,6,7,8,10,12,14,15,16,17-dod N-[3-[(2R,5R,8R,10R,13S,14S,17S)…

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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) 4.58 8.22 -10.18 2 4 0 61 439.621 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(2R,5R,8S,10R,13R,14S,17S)-5,17-dihydroxy-13-methyl-3-thioxo-1,2,4,6,7,8,10,12,14,15,16,17-dod N-[3-[(2R,5R,8S,10R,13R,14S,17S)…

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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) 4.58 8.51 -10.31 2 4 0 61 439.621 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(2R,5R,8S,10R,13S,14S,17S)-5,17-dihydroxy-13-methyl-3-thioxo-1,2,4,6,7,8,10,12,14,15,16,17-dod N-[3-[(2R,5R,8S,10R,13S,14S,17S)…

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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) 4.58 8.26 -10.16 2 4 0 61 439.621 2 ↓

Parameters Provided:

ring.id = 197698
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 = 197698 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=197698&filter.purchasability=annotated

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