UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12492456
12492456
6007793
6007793

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,8R,9S,10S,13S,14R,16E)-16-benzylidene-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro (3R,8R,9S,10S,13S,14R,16E)-16-be…

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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) 5.26 1.15 -6.62 1 2 0 37 376.54 1 ↓

Analogs

12492456
12492456
6007793
6007793

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,8R,9S,10R,13S,14R,16E)-16-benzylidene-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro (3R,8R,9S,10R,13S,14R,16E)-16-be…

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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) 5.26 0.34 -6.89 1 2 0 37 376.54 1 ↓

Analogs

12492456
12492456
6007793
6007793

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,8R,9S,10S,13S,14R,16E)-16-benzylidene-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro (3S,8R,9S,10S,13S,14R,16E)-16-be…

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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) 5.26 0.23 -7.62 1 2 0 37 376.54 1 ↓

Analogs

12492456
12492456

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,8S,9S,10R,13S,14R,16E)-16-benzylidene-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro (3S,8S,9S,10R,13S,14R,16E)-16-be…

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) 5.26 10.85 -7.44 1 2 0 37 376.54 1 ↓

Analogs

12492456
12492456

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,8R,9R,10R,13S,14R,16E)-16-benzylidene-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro (3S,8R,9R,10R,13S,14R,16E)-16-be…

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) 5.26 10.59 -8.7 1 2 0 37 376.54 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,8S,9R,10R,13S,14R,16E)-16-benzylidene-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro (3S,8S,9R,10R,13S,14R,16E)-16-be…

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) 5.26 11.7 -8.94 1 2 0 37 376.54 1 ↓

Analogs

8575119
8575119
11612142
11612142

Draw Identity 99% 90% 80% 70%

Popular Name: C[C@@]12CC[C@@H](CC1=CC[C@@H]3[C@H]2CC[C@@]4([C@H]3C/C(=C/c5ccc(cc5)Cl)/C4=O)C)O C[C@@]12CC[C@@H](CC1=CC[C@@H]3[C…

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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) 5.94 0.2 -6.72 1 2 0 37 410.985 1 ↓

Parameters Provided:

ring.id = 66090
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 = 66090 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=66090&filter.purchasability=annotated

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