UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34574245
34574245
34574246
34574246
39324523
39324523
39324524
39324524
39324539
39324539

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Popular Name: (4R,8E)-2-amino-4-(3,4-dimethoxyphenyl)-8-[(3,4-dimethoxyphenyl)methylene]-6-methyl-5,7-dihydro-4H-p (4R,8E)-2-amino-4-(3,4-dimethoxy…

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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) 3.82 6.36 -16.07 2 8 0 99 475.545 6 ↓
Lo Low (pH 4.5-6) 3.82 6.81 -63.68 3 8 1 101 476.553 6 ↓

Analogs

34574245
34574245
34574246
34574246
39324523
39324523
39324524
39324524
39324539
39324539

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,8E)-2-amino-4-(3,4-dimethoxyphenyl)-8-[(3,4-dimethoxyphenyl)methylene]-6-methyl-5,7-dihydro-4H-p (4S,8E)-2-amino-4-(3,4-dimethoxy…

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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) 3.82 6.35 -16.36 2 8 0 99 475.545 6 ↓
Lo Low (pH 4.5-6) 3.82 6.79 -63.33 3 8 1 101 476.553 6 ↓

Analogs

20790377
20790377
20790380
20790380
39324543
39324543
39324544
39324544
39326688
39326688

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Popular Name: (4R,8E)-2-amino-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylene]-6-propyl-5,7-dihydro-4H-pyrano[5, (4R,8E)-2-amino-4-(4-methoxyphen…

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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) 5.52 7.77 -10.87 2 6 0 81 443.547 6 ↓
Lo Low (pH 4.5-6) 5.52 8.22 -56.04 3 6 1 82 444.555 6 ↓

Analogs

20790377
20790377
20790380
20790380
39324537
39324537
39324538
39324538
39324543
39324543

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,8E)-2-amino-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylene]-6-propyl-5,7-dihydro-4H-pyrano[5, (4S,8E)-2-amino-4-(4-methoxyphen…

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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) 5.52 8.07 -11.07 2 6 0 81 443.547 6 ↓
Lo Low (pH 4.5-6) 5.52 8.52 -55.18 3 6 1 82 444.555 6 ↓

Analogs

39324389
39324389
39324390
39324390
13042860
13042860
19911275
19911275

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Popular Name: (4S,8Z)-2-amino-6-isopropyl-4-(3-pyridyl)-8-(3-pyridylmethylene)-5,7-dihydro-4H-pyrano[3,2-c]pyridin (4S,8Z)-2-amino-6-isopropyl-4-(3…

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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) 2.08 5.64 -11.01 2 6 0 88 385.471 3 ↓
Lo Low (pH 4.5-6) 2.08 5.99 -42.14 3 6 1 90 386.479 3 ↓

Parameters Provided:

ring.id = 24060
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 = 24060 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=24060&filter.purchasability=annotated

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