UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35633350
35633350
12297137
12297137
12297136
12297136

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(1R,4aR,10aS)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-5-amino 1-[[(1R,4aR,10aS)-7-isopropyl-1,…

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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) 4.93 14.57 -15.34 2 4 0 59 477.718 4 ↓

Analogs

12297137
12297137
12297136
12297136
35633348
35633348

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(1S,4aR,10aS)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-5-amino 1-[[(1S,4aR,10aS)-7-isopropyl-1,…

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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) 4.93 14.52 -16.08 2 4 0 59 477.718 4 ↓

Analogs

35633354
35633354
12296896
12296896
12296895
12296895

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(1R,4aR,10aS)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-5-amino 1-[[(1R,4aR,10aS)-7-isopropyl-1,…

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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) 4.70 13.5 -18.27 2 4 0 59 463.691 4 ↓

Analogs

12296896
12296896
12296895
12296895
35633352
35633352

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(1S,4aR,10aS)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-5-amino 1-[[(1S,4aR,10aS)-7-isopropyl-1,…

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 13.45 -19.15 2 4 0 59 463.691 4 ↓

Parameters Provided:

ring.id = 19988
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 = 19988 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=19988&filter.purchasability=annotated

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