UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: tert-butyl tert-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) 3.90 3.92 -10.11 3 7 0 97 339.436 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-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) 3.90 3.2 -9.83 3 7 0 97 339.436 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-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) 3.90 3.2 -9.84 3 7 0 97 339.436 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-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) 3.90 3.75 -10.67 3 7 0 97 339.436 7 ↓

Analogs

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Popular Name: N-[2-[[(1R,2R,5R)-2-isopropyl-5-methyl-cyclohexyl]amino]-2-oxo-ethyl]cyclopropanecarboxamide N-[2-[[(1R,2R,5R)-2-isopropyl-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) 3.55 6.47 -7.52 2 4 0 58 280.412 5 ↓

Analogs

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Popular Name: N-[2-[[(1R,2R,5S)-2-isopropyl-5-methyl-cyclohexyl]amino]-2-oxo-ethyl]cyclopropanecarboxamide N-[2-[[(1R,2R,5S)-2-isopropyl-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) 3.55 6.22 -7.53 2 4 0 58 280.412 5 ↓

Analogs

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Popular Name: N-[2-[[(1R,2S,5R)-2-isopropyl-5-methyl-cyclohexyl]amino]-2-oxo-ethyl]cyclopropanecarboxamide N-[2-[[(1R,2S,5R)-2-isopropyl-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) 3.55 5.75 -7.9 2 4 0 58 280.412 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[[(1R,2S,5S)-2-isopropyl-5-methyl-cyclohexyl]amino]-2-oxo-ethyl]cyclopropanecarboxamide N-[2-[[(1R,2S,5S)-2-isopropyl-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) 3.55 5.52 -7.85 2 4 0 58 280.412 5 ↓

Analogs

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Popular Name: 1-[[2-(cyclopropanecarbonylamino)acetyl]amino]-N-methyl-cyclohexanecarboxamide 1-[[2-(cyclopropanecarbonylamino…

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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) 0.98 2 -15.29 3 6 0 87 281.356 5 ↓

Analogs

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Popular Name: N-[2-[cyclohexyl(methyl)amino]-2-oxo-ethyl]-N-methyl-cyclopropanecarboxamide N-[2-[cyclohexyl(methyl)amino]-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) 1.79 7.34 -14.07 0 4 0 41 252.358 4 ↓

Analogs

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Popular Name: (1S,2R)-2-[[2-[cyclohexyl(methyl)amino]-2-oxo-ethyl]-methyl-carbamoyl]cyclopropanecarboxylic (1S,2R)-2-[[2-[cyclohexyl(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) 1.27 7.89 -55.6 0 6 -1 81 295.359 5 ↓
Lo Low (pH 4.5-6) 1.27 5.95 -19.2 1 6 0 78 296.367 5 ↓

Analogs

36132435
36132435
36132440
36132440
36132438
36132438
36132436
36132436
36132411
36132411

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Popular Name: (1S,2S)-2-[[2-[cyclohexyl(methyl)amino]-2-oxo-ethyl]-methyl-carbamoyl]cyclopropanecarboxylic (1S,2S)-2-[[2-[cyclohexyl(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) 1.27 7.97 -60.05 0 6 -1 81 295.359 5 ↓
Lo Low (pH 4.5-6) 1.27 5.98 -16.79 1 6 0 78 296.367 5 ↓

Analogs

36132435
36132435
36132440
36132440
36132438
36132438
36132436
36132436
36132411
36132411

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[[2-[cyclohexyl(methyl)amino]-2-oxo-ethyl]-methyl-carbamoyl]cyclopropanecarboxylic (1R,2R)-2-[[2-[cyclohexyl(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) 1.27 7.97 -55.53 0 6 -1 81 295.359 5 ↓
Lo Low (pH 4.5-6) 1.27 5.97 -14.6 1 6 0 78 296.367 5 ↓

Analogs

36132435
36132435
36132440
36132440
36132438
36132438
36132436
36132436
36132411
36132411

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[[2-[cyclohexyl(methyl)amino]-2-oxo-ethyl]-methyl-carbamoyl]cyclopropanecarboxylic (1R,2S)-2-[[2-[cyclohexyl(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) 1.27 7.88 -72.93 0 6 -1 81 295.359 5 ↓
Lo Low (pH 4.5-6) 1.27 5.97 -19.5 1 6 0 78 296.367 5 ↓

Parameters Provided:

ring.id = 49921
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 = 49921 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=49921&filter.purchasability=annotated

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