UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36157517
36157517
36157521
36157521
36157526
36157526
13940563
13940563
13940564
13940564

Draw Identity 99% 90% 80% 70%

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

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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) 7.41 15.87 -58.17 2 4 1 46 501.735 6 ↓
Hi High (pH 8-9.5) 7.41 14.9 -12.59 1 4 0 42 500.727 6 ↓

Analogs

36157521
36157521
36157526
36157526
36157513
36157513

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[(1R,4aS,10aS)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamin (3S)-3-[[(1R,4aS,10aS)-7-isoprop…

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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) 7.41 15.76 -59.24 2 4 1 46 501.735 6 ↓
Hi High (pH 8-9.5) 7.41 14.94 -12.67 1 4 0 42 500.727 6 ↓

Analogs

36157526
36157526
36157513
36157513

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[(1R,4aR,10aR)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamin (3S)-3-[[(1R,4aR,10aR)-7-isoprop…

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) 7.41 15.38 -54.4 2 4 1 46 501.735 6 ↓
Hi High (pH 8-9.5) 7.41 14.57 -12.39 1 4 0 42 500.727 6 ↓

Analogs

36157513
36157513

Draw Identity 99% 90% 80% 70%

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

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) 7.41 15.74 -56.91 2 4 1 46 501.735 6 ↓
Hi High (pH 8-9.5) 7.41 15.05 -13.01 1 4 0 42 500.727 6 ↓

Parameters Provided:

ring.id = 76447
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 = 76447 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=76447&filter.purchasability=annotated

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