UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: BRD-K58098351-001-01-3 BRD-K58098351-001-01-3

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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) 2.57 5.23 -7.9 1 2 0 37 232.323 1 ↓

Analogs

8682261
8682261

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Popular Name: (2R)-2-[(1R,2S,4aR)-1-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-N-isopentyl-pro (2R)-2-[(1R,2S,4aR)-1-hydroxy-4a…

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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) 3.12 6.29 -10.35 2 4 0 66 333.472 5 ↓

Analogs

8682261
8682261

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(1S,2S,4aR)-1-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-N-isopentyl-pro (2R)-2-[(1S,2S,4aR)-1-hydroxy-4a…

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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) 3.12 6.42 -11.1 2 4 0 66 333.472 5 ↓

Analogs

8682261
8682261

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(1R,2R,4aR)-1-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-N-isopentyl-pro (2R)-2-[(1R,2R,4aR)-1-hydroxy-4a…

Find On: PubMed — Wikipedia — Google

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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) 3.12 5.73 -12.96 2 4 0 66 333.472 5 ↓

Analogs

8682261
8682261

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(1S,2R,4aR)-1-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-N-isopentyl-pro (2R)-2-[(1S,2R,4aR)-1-hydroxy-4a…

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) 3.12 7.42 -12.78 2 4 0 66 333.472 5 ↓

Parameters Provided:

ring.id = 13738
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 = 13738 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=13738&filter.purchasability=annotated

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