UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: ditert-butyl ditert-butyl

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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 11.93 -13.43 0 7 0 78 440.54 5 ↓

Analogs

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Popular Name: ditert-butyl ditert-butyl

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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 11.38 -19.73 0 7 0 78 488.65 6 ↓

Analogs

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Popular Name: ditert-butyl ditert-butyl

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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 11.67 -18.39 0 7 0 78 488.65 6 ↓

Analogs

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Popular Name: ditert-butyl ditert-butyl

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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) 5.23 14.04 -9.96 0 6 0 61 472.651 6 ↓

Analogs

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Popular Name: ditert-butyl ditert-butyl

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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) 5.03 13 -9.97 0 6 0 61 458.624 5 ↓

Analogs

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Popular Name: allyl-N-[3-(dimethylamino)propyl]BLAHcarboxamide allyl-N-[3-(dimethylamino)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) 2.62 10.39 -91.01 4 5 2 54 382.552 7 ↓
Mid Mid (pH 6-8) 2.62 8.21 -45.77 3 5 1 53 381.544 7 ↓

Analogs

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Popular Name: (methylBLAHyl)methyl (methylBLAHyl)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) 3.30 11.3 -43.43 2 4 1 47 325.432 4 ↓

Analogs

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Popular Name: (isopropyl-methyl-BLAHyl)methyl (isopropyl-methyl-BLAHyl)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) 4.11 14.41 -43.02 1 4 1 36 367.513 5 ↓

Analogs

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Popular Name: (methylBLAHyl)methyl (methylBLAHyl)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) 3.48 11.8 -43.73 2 4 1 47 339.459 4 ↓

Analogs

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Popular Name: (isopropyl-methyl-BLAHyl)methyl (isopropyl-methyl-BLAHyl)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) 4.28 14.91 -43.3 1 4 1 36 381.54 5 ↓

Analogs

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Popular Name: (methylBLAHyl)methyl (methylBLAHyl)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) 4.22 12.38 -44.03 2 4 1 47 353.486 4 ↓

Analogs

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Popular Name: (isopropyl-methyl-BLAHyl)methyl (isopropyl-methyl-BLAHyl)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) 5.02 15.49 -43.65 1 4 1 36 395.567 5 ↓

Analogs

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Popular Name: (methylBLAHyl)methyl (methylBLAHyl)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) 4.72 13.04 -44.09 2 4 1 47 367.513 4 ↓

Analogs

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Popular Name: (isopropyl-methyl-BLAHyl)methyl (isopropyl-methyl-BLAHyl)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) 5.53 16.16 -43.66 1 4 1 36 409.594 5 ↓

Analogs

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Popular Name: (methylBLAHyl)methyl (methylBLAHyl)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) 5.23 13.43 -43.87 2 4 1 47 381.54 4 ↓

Analogs

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Popular Name: (isopropyl-methyl-BLAHyl)methyl (isopropyl-methyl-BLAHyl)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) 6.03 16.55 -44 1 4 1 36 423.621 5 ↓

Analogs

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Popular Name: (isopropyl-methyl-BLAHyl)methanol (isopropyl-methyl-BLAHyl)methanol

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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) 2.74 8.55 -36.43 2 3 1 30 299.438 2 ↓

Analogs

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Popular Name: isopropyl-dimethyl-BLAH isopropyl-dimethyl-BLAH

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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) 3.75 11.87 -37.22 1 2 1 9 283.439 1 ↓

Analogs

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Popular Name: benzyl-hydroxy-methyl-[2-(methylBLAHyl)-2-oxo-ethyl]BLAHdione benzyl-hydroxy-methyl-[2-(methyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 1995 0.19 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 1258.92541 0.19 Functional ≤ 10μM

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) 2.43 12.34 -61.07 3 9 1 107 583.709 5 ↓
Mid Mid (pH 6-8) 2.43 10.03 -16.01 2 9 0 106 582.701 5 ↓

Analogs

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Popular Name: benzyl-hydroxy-methyl-[2-(methylBLAHyl)-2-oxo-ethyl]BLAHdione benzyl-hydroxy-methyl-[2-(methyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 1995 0.19 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 1258.92541 0.19 Functional ≤ 10μM

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) 2.43 12.29 -49.85 3 9 1 107 583.709 5 ↓
Mid Mid (pH 6-8) 2.43 10.43 -13.7 2 9 0 106 582.701 5 ↓

Analogs

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Popular Name: N-(benzyl-hydroxy-isopropyl-dioxo-BLAHyl)-methyl-BLAHcarboxamide N-(benzyl-hydroxy-isopropyl-diox…

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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) 2.83 10.1 -67.12 4 10 1 119 612.751 5 ↓
Hi High (pH 8-9.5) 2.83 7.82 -18.62 3 10 0 118 611.743 5 ↓

Analogs

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Popular Name: N-(benzyl-hydroxy-isopropyl-dioxo-BLAHyl)-methyl-BLAHcarboxamide N-(benzyl-hydroxy-isopropyl-diox…

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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) 2.83 10.06 -64.29 4 10 1 119 612.751 5 ↓
Hi High (pH 8-9.5) 2.83 7.79 -19.62 3 10 0 118 611.743 5 ↓

Analogs

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Popular Name: N-(benzyl-hydroxy-isopropyl-dioxo-BLAHyl)-methyl-BLAHcarboxamide N-(benzyl-hydroxy-isopropyl-diox…

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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) 2.83 11.36 -70.98 4 10 1 119 612.751 5 ↓
Hi High (pH 8-9.5) 2.83 9.09 -19.68 3 10 0 118 611.743 5 ↓

Analogs

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Popular Name: N-(benzyl-hydroxy-isopropyl-dioxo-BLAHyl)-methyl-BLAHcarboxamide N-(benzyl-hydroxy-isopropyl-diox…

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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) 2.83 10.37 -65.77 4 10 1 119 612.751 5 ↓
Hi High (pH 8-9.5) 2.83 8.09 -18.46 3 10 0 118 611.743 5 ↓

Parameters Provided:

ring.id = 20472
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 = 20472 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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