UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

38604501
38604501
38604506
38604506
44675722
44675722
44675724
44675724
44675726
44675726

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Popular Name: N'-(1-adamantyl)-N-[(1S,2S)-2-phenylcyclopropyl]ethane-1,2-diamine N'-(1-adamantyl)-N-[(1S,2S)-2-ph…

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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) 4.51 10.87 -123.52 4 2 2 33 312.501 6 ↓
Mid Mid (pH 6-8) 4.51 9.56 -37.79 3 2 1 29 311.493 6 ↓

Analogs

38604506
38604506
44675722
44675722
44675724
44675724
44675726
44675726
44675728
44675728

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Popular Name: N'-(1-adamantyl)-N-[(1R,2S)-2-phenylcyclopropyl]ethane-1,2-diamine N'-(1-adamantyl)-N-[(1R,2S)-2-ph…

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) 4.51 10.57 -129.3 4 2 2 33 312.501 6 ↓
Mid Mid (pH 6-8) 4.51 9.29 -39.68 3 2 1 29 311.493 6 ↓

Analogs

44675722
44675722
44675724
44675724
44675726
44675726
44675728
44675728
44675936
44675936

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(1-adamantyl)-N-[(1R,2R)-2-phenylcyclopropyl]ethane-1,2-diamine N'-(1-adamantyl)-N-[(1R,2R)-2-ph…

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) 4.51 10.88 -123.53 4 2 2 33 312.501 6 ↓
Mid Mid (pH 6-8) 4.51 9.74 -39.43 3 2 1 29 311.493 6 ↓

Parameters Provided:

ring.id = 597547
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 = 597547 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=597547&filter.purchasability=annotated

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