UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

28182425
28182425
20648888
20648888
9423575
9423575

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Popular Name: (2Z)-8-cyclopropyl-4-methyl-2-[(1-methylindol-3-yl)methylene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin- (2Z)-8-cyclopropyl-4-methyl-2-[(…

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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) 3.81 9.6 -10.8 0 5 0 48 386.451 2 ↓
Mid Mid (pH 6-8) 3.81 12.58 -48.5 1 5 1 49 387.459 2 ↓

Analogs

28182775
28182775
20625037
20625037

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Popular Name: (2Z)-8-cyclopropyl-2-[(1-ethylindol-3-yl)methylene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3 (2Z)-8-cyclopropyl-2-[(1-ethylin…

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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) 4.18 10.52 -10.39 0 5 0 48 400.478 3 ↓
Mid Mid (pH 6-8) 4.18 13.5 -48.35 1 5 1 49 401.486 3 ↓

Analogs

8993236
8993236
20648018
20648018

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Popular Name: (2Z)-8-cyclopropyl-2-[(5-methoxy-1-methyl-indol-3-yl)methylene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3] (2Z)-8-cyclopropyl-2-[(5-methoxy…

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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) 3.84 8.89 -12.83 0 6 0 57 416.477 3 ↓
Mid Mid (pH 6-8) 3.84 11.87 -51.47 1 6 1 58 417.485 3 ↓

Analogs

20647759
20647759
28182806
28182806
9422207
9422207

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Popular Name: (2Z)-8-cyclopropyl-2-[(1-ethyl-5-methoxy-indol-3-yl)methylene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]b (2Z)-8-cyclopropyl-2-[(1-ethyl-5…

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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) 4.22 9.81 -12.43 0 6 0 57 430.504 4 ↓
Mid Mid (pH 6-8) 4.22 12.79 -51.31 1 6 1 58 431.512 4 ↓

Analogs

9423575
9423575
9422227
9422227
9422870
9422870

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Popular Name: (2Z)-8-cyclopropyl-2-[(1-methylindol-3-yl)methylene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-8-cyclopropyl-2-[(1-methyli…

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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) 3.43 8.95 -10.89 0 5 0 48 372.424 2 ↓
Mid Mid (pH 6-8) 3.43 11.93 -48.81 1 5 1 49 373.432 2 ↓

Analogs

8992305
8992305
9423914
9423914
9423312
9423312

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Popular Name: (2Z)-8-cyclopropyl-2-[(1-ethylindol-3-yl)methylene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-8-cyclopropyl-2-[(1-ethylin…

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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) 3.81 9.87 -10.51 0 5 0 48 386.451 3 ↓
Mid Mid (pH 6-8) 3.81 12.85 -48.73 1 5 1 49 387.459 3 ↓

Analogs

8993236
8993236
9421045
9421045
9423120
9423120

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Popular Name: (2Z)-8-cyclopropyl-2-[(5-methoxy-1-methyl-indol-3-yl)methylene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazi (2Z)-8-cyclopropyl-2-[(5-methoxy…

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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) 3.46 8.24 -12.95 0 6 0 57 402.45 3 ↓
Mid Mid (pH 6-8) 3.46 11.22 -51.83 1 6 1 58 403.458 3 ↓

Analogs

9422207
9422207
28182851
28182851
9420601
9420601

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Popular Name: (2Z)-8-cyclopropyl-2-[(1-ethyl-5-methoxy-indol-3-yl)methylene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin (2Z)-8-cyclopropyl-2-[(1-ethyl-5…

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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) 3.84 9.15 -12.56 0 6 0 57 416.477 4 ↓
Mid Mid (pH 6-8) 3.84 12.13 -51.65 1 6 1 58 417.485 4 ↓

Parameters Provided:

ring.id = 561863
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 = 561863 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=561863&filter.purchasability=annotated

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