UCSF
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Popular Name: 2-amino-N-cyclohexyl-1-[(Z)-salicylideneamino]pyrrolo[2,3-b]quinoxaline-3-carboxamide 2-amino-N-cyclohexyl-1-[(Z)-sali…

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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) 4.33 5.69 -19.21 4 8 0 118 428.496 4 ↓
Hi High (pH 8-9.5) 4.33 6.43 -45.79 3 8 -1 121 427.488 4 ↓
Mid Mid (pH 6-8) 4.33 6.08 -28.27 5 8 1 120 429.504 4 ↓

Analogs

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Popular Name: 2-amino-N-cyclohexyl-1-[(E)-salicylideneamino]pyrrolo[2,3-b]quinoxaline-3-carboxamide 2-amino-N-cyclohexyl-1-[(E)-sali…

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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) 4.33 7.4 -19.31 4 8 0 118 428.496 4 ↓
Hi High (pH 8-9.5) 4.33 8.17 -53.66 3 8 -1 121 427.488 4 ↓
Mid Mid (pH 6-8) 4.33 7.79 -28.56 5 8 1 120 429.504 4 ↓

Parameters Provided:

ring.id = 230105
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 = 230105 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=230105&filter.purchasability=annotated

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