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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

238489
238489
4906850
4906850
4906851
4906851

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S,10R,13S,14R,17S)-3,3-dimethoxy-10,13-dimethyl-spiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyc (8S,9S,10R,13S,14R,17S)-3,3-dime…

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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) 4.64 8.43 -4.25 0 3 0 31 346.511 2 ↓

Analogs

238489
238489
4906850
4906850
4906851
4906851

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R,10R,13S,14R,17S)-3,3-dimethoxy-10,13-dimethyl-spiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyc (8S,9R,10R,13S,14R,17S)-3,3-dime…

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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) 4.64 8.53 -4.27 0 3 0 31 346.511 2 ↓

Analogs

8382340
8382340
8382341
8382341

Draw Identity 99% 90% 80% 70%

Popular Name: [(2'R,3S,8R,9R,10S,13S,14R,17R)-3-acetoxy-2'-carbamoyl-10,13-dimethyl-spiro[1,2,3,4,7,8,9,11,12,14,1 [(2'R,3S,8R,9R,10S,13S,14R,17R)-…

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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) 3.54 8.95 -13.26 2 7 0 108 459.583 6 ↓

Analogs

8382340
8382340
8382341
8382341

Draw Identity 99% 90% 80% 70%

Popular Name: [(2'S,3S,8R,9R,10S,13S,14R,17R)-3-acetoxy-2'-carbamoyl-10,13-dimethyl-spiro[1,2,3,4,7,8,9,11,12,14,1 [(2'S,3S,8R,9R,10S,13S,14R,17R)-…

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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) 3.54 9.09 -13.68 2 7 0 108 459.583 6 ↓

Analogs

8382340
8382340
8382341
8382341

Draw Identity 99% 90% 80% 70%

Popular Name: [(2'R,3S,8R,9R,10S,13S,14R,17S)-3-acetoxy-2'-carbamoyl-10,13-dimethyl-spiro[1,2,3,4,7,8,9,11,12,14,1 [(2'R,3S,8R,9R,10S,13S,14R,17S)-…

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) 3.54 8.98 -13.9 2 7 0 108 459.583 6 ↓

Analogs

8382340
8382340
8382341
8382341

Draw Identity 99% 90% 80% 70%

Popular Name: [(2'S,3S,8R,9R,10S,13S,14R,17S)-3-acetoxy-2'-carbamoyl-10,13-dimethyl-spiro[1,2,3,4,7,8,9,11,12,14,1 [(2'S,3S,8R,9R,10S,13S,14R,17S)-…

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) 3.54 8.77 -12.67 2 7 0 108 459.583 6 ↓

Parameters Provided:

ring.id = 98891
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 = 98891 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=98891&filter.purchasability=annotated

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