UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4167422
4167422

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Popular Name: 9-(1-adamantyl)-4-amino-2-(4-hydroxyphenyl)-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,8,10-triene-3-carbon 9-(1-adamantyl)-4-amino-2-(4-hyd…

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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) 3.89 3.69 -7.87 4 6 0 108 388.471 2 ↓
Lo Low (pH 4.5-6) 3.89 3.86 -55.6 5 6 1 110 389.479 2 ↓

Analogs

4167420
4167420

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Popular Name: 9-(1-adamantyl)-4-amino-2-(4-hydroxyphenyl)-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,8,10-triene-3-carbon 9-(1-adamantyl)-4-amino-2-(4-hyd…

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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) 3.89 3.72 -7.93 4 6 0 108 388.471 2 ↓
Lo Low (pH 4.5-6) 3.89 3.86 -56.52 5 6 1 110 389.479 2 ↓

Analogs

4171132
4171132
8846397
8846397
8846398
8846398
16431105
16431105
16431108
16431108

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Popular Name: 9-(1-adamantyl)-4-amino-2-(4-hydroxy-3-methoxy-phenyl)-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,8,10-trie 9-(1-adamantyl)-4-amino-2-(4-hyd…

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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) 3.71 3.62 -8.89 4 7 0 117 418.497 3 ↓
Lo Low (pH 4.5-6) 3.71 3.82 -59.51 5 7 1 119 419.505 3 ↓

Analogs

8846397
8846397
8846398
8846398
4171130
4171130

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Popular Name: 9-(1-adamantyl)-4-amino-2-(4-hydroxy-3-methoxy-phenyl)-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,8,10-trie 9-(1-adamantyl)-4-amino-2-(4-hyd…

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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) 3.71 3.69 -9.1 4 7 0 117 418.497 3 ↓
Lo Low (pH 4.5-6) 3.71 3.81 -59.49 5 7 1 119 419.505 3 ↓

Analogs

4171150
4171150

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Popular Name: 9-(1-adamantyl)-4-amino-2-(4-fluorophenyl)-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,8,10-triene-3-carboni 9-(1-adamantyl)-4-amino-2-(4-flu…

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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) 4.53 6.62 -6.81 3 5 0 88 390.462 2 ↓
Lo Low (pH 4.5-6) 4.53 6.3 -47.72 4 5 1 89 391.47 2 ↓

Analogs

4171149
4171149

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Popular Name: 9-(1-adamantyl)-4-amino-2-(4-fluorophenyl)-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,8,10-triene-3-carboni 9-(1-adamantyl)-4-amino-2-(4-flu…

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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) 4.53 6.64 -7 3 5 0 88 390.462 2 ↓
Lo Low (pH 4.5-6) 4.53 6.31 -47.87 4 5 1 89 391.47 2 ↓

Parameters Provided:

ring.id = 246231
filter.purchasability = annotated
page.format = targets
page.num = 1
VisitorId = 1b7bdad9-3456-4ef6-88c6-16b644e2c9ca

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 = 246231 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=246231&filter.purchasability=annotated

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