UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

1291073
1291073

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Popular Name: 2-[6-(cyclohexoxycarbonyl)-5-methyl-4-oxo-thieno[5,4-d]pyrimidin-3-yl]acetic 2-[6-(cyclohexoxycarbonyl)-5-met…

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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) 2.41 9.51 -50.56 0 7 -1 101 349.388 5 ↓

Analogs

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Popular Name: (2S)-2-[6-(cyclohexoxycarbonyl)-5-methyl-4-oxo-thieno[5,4-d]pyrimidin-3-yl]propanoic (2S)-2-[6-(cyclohexoxycarbonyl)-…

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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) 2.77 9.34 -42.97 0 7 -1 101 363.415 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[6-(cyclohexoxycarbonyl)-5-methyl-4-oxo-thieno[5,4-d]pyrimidin-3-yl]propanoic (2R)-2-[6-(cyclohexoxycarbonyl)-…

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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) 2.77 9.34 -43.04 0 7 -1 101 363.415 5 ↓

Analogs

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Popular Name: (2S)-2-[6-(cyclohexoxycarbonyl)-5-methyl-4-oxo-thieno[5,4-d]pyrimidin-3-yl]butanoic (2S)-2-[6-(cyclohexoxycarbonyl)-…

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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) 3.28 10.29 -43.2 0 7 -1 101 377.442 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[6-(cyclohexoxycarbonyl)-5-methyl-4-oxo-thieno[5,4-d]pyrimidin-3-yl]butanoic (2R)-2-[6-(cyclohexoxycarbonyl)-…

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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) 3.28 10.29 -43.24 0 7 -1 101 377.442 6 ↓

Analogs

2614542
2614542
2614543
2614543
1291073
1291073
1291075
1291075

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Popular Name: cyclohexyl cyclohexyl

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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 10.42 -12.67 0 5 0 61 334.441 4 ↓

Analogs

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Popular Name: cyclohexyl cyclohexyl

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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) 3.14 7.5 -14.15 0 6 0 70 336.413 5 ↓

Analogs

1290885
1290885

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Popular Name: cyclohexyl cyclohexyl

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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) 2.24 9.77 -15.59 0 7 0 95 390.461 6 ↓
Hi High (pH 8-9.5) 3.00 10.25 -37.51 0 7 -1 101 389.453 5 ↓

Analogs

2614542
2614542
2614543
2614543
2614621
2614621
2614628
2614628
1291073
1291073

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Popular Name: cyclohexyl cyclohexyl

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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) 3.37 11.83 -16.04 0 7 0 88 392.477 8 ↓

Analogs

2614542
2614542
2614543
2614543
1281788
1281788
1291073
1291073

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Popular Name: cyclohexyl cyclohexyl

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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) 2.53 6.77 -13.47 1 6 0 81 336.413 5 ↓

Analogs

2614542
2614542
2614543
2614543
1291073
1291073
1291075
1291075

Draw Identity 99% 90% 80% 70%

Popular Name: cyclohexyl cyclohexyl

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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) 1.89 5.12 -20.34 2 7 0 102 366.439 6 ↓

Analogs

2614542
2614542
2614543
2614543
2614621
2614621
1291073
1291073
1291075
1291075

Draw Identity 99% 90% 80% 70%

Popular Name: cyclohexyl cyclohexyl

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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) 1.89 4.45 -15.88 2 7 0 102 366.439 6 ↓

Parameters Provided:

ring.id = 54782
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 = 54782 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=54782&filter.purchasability=annotated

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