UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: allyl-ethoxy-dimethoxy-BLAHone allyl-ethoxy-dimethoxy-BLAHone

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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) 2.85 9.25 -48.94 1 5 1 49 386.512 6 ↓

Analogs

34614532
34614532
32266224
32266224

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Popular Name: ethyl-hydroxy-methyl-BLAHone ethyl-hydroxy-methyl-BLAHone

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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) 2.81 6.91 -55.51 2 3 1 42 300.422 1 ↓

Analogs

34347850
34347850

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Popular Name: cyclobutylmethyl-methoxy-propyl-BLAHone cyclobutylmethyl-methoxy-propyl-…

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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) 4.95 12.38 -54.7 1 3 1 31 382.568 5 ↓

Analogs

40800917
40800917
40800921
40800921
40818055
40818055
34347844
34347844
34347845
34347845

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Popular Name: cyclopropylmethyl-hydroxy-methyl-BLAHone cyclopropylmethyl-hydroxy-methyl…

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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) 3.18 8.7 -45.6 2 3 1 42 326.46 2 ↓

Analogs

34347850
34347850

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Popular Name: cyclobutylmethyl-ethyl-methoxy-BLAHone cyclobutylmethyl-ethyl-methoxy-B…

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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) 4.39 11.87 -46.06 1 3 1 31 368.541 4 ↓

Analogs

34591151
34591151

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Popular Name: cyclopropylmethyl-ethyl-methoxy-BLAHone cyclopropylmethyl-ethyl-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) 4.21 11.51 -45.3 1 3 1 31 354.514 4 ↓

Analogs

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Popular Name: cyclobutylmethyl-hydroxy-propyl-BLAHone cyclobutylmethyl-hydroxy-propyl-…

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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) 4.41 10.23 -56.16 2 3 1 42 368.541 4 ↓

Analogs

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Popular Name: benzyloxy-(cyclopropylmethyl)-dihydroxy-BLAHone benzyloxy-(cyclopropylmethyl)-di…

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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) 3.40 9.49 -108.66 3 5 0 71 434.556 5 ↓
Hi High (pH 8-9.5) 3.40 7.66 -10.78 2 5 0 70 433.548 5 ↓

Analogs

38515506
38515506

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Popular Name: benzyloxy-ethoxy-methoxy-methyl-BLAHone benzyloxy-ethoxy-methoxy-methyl-…

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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) 3.80 12.01 -52.46 1 5 1 49 436.572 6 ↓
Hi High (pH 8-9.5) 3.80 10.02 -9.08 0 5 0 48 435.564 6 ↓

Parameters Provided:

ring.id = 4915
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 = 4915 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=4915&filter.purchasability=annotated

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