UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[4-[[cyclooctyl(methyl)carbamoyl]amino]-3-methyl-phenoxy]acetamide 2-[4-[[cyclooctyl(methyl)carbamo…

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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) 3.77 6.81 -16.86 3 6 0 85 347.459 5 ↓

Analogs

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Popular Name: N-[3-[[cyclooctyl(methyl)carbamoyl]amino]phenyl]-2-methoxy-acetamide N-[3-[[cyclooctyl(methyl)carbamo…

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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 7.52 -15.87 2 6 0 71 347.459 5 ↓

Analogs

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Popular Name: 2-[2-[[cyclooctyl(methyl)carbamoyl]amino]phenyl]acetamide 2-[2-[[cyclooctyl(methyl)carbamo…

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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) 3.47 6.15 -15.56 3 5 0 75 317.433 4 ↓

Analogs

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Popular Name: N-[4-[[cyclooctyl(methyl)carbamoyl]amino]-2-methoxy-phenyl]acetamide N-[4-[[cyclooctyl(methyl)carbamo…

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Activity (Go SEA)

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 6.82 -16.77 2 6 0 71 347.459 4 ↓

Analogs

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Popular Name: 1-cyclooctyl-3-(2,3-difluorophenyl)urea 1-cyclooctyl-3-(2,3-difluorophen…

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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) 4.59 6.55 -7.04 2 3 0 41 282.334 2 ↓

Analogs

1740955
1740955
6443318
6443318

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Popular Name: 1-cyclooctyl-3-[3-[(1S)-1-hydroxyethyl]phenyl]urea 1-cyclooctyl-3-[3-[(1S)-1-hydrox…

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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 4.63 -9.76 3 4 0 61 290.407 3 ↓

Analogs

1740955
1740955
6443318
6443318

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Popular Name: 1-cyclooctyl-3-[3-[(1R)-1-hydroxyethyl]phenyl]urea 1-cyclooctyl-3-[3-[(1R)-1-hydrox…

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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 4.6 -10.67 3 4 0 61 290.407 3 ↓

Analogs

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Popular Name: 1-cyclooctyl-3-[4-[(1S)-1-hydroxyethyl]phenyl]urea 1-cyclooctyl-3-[4-[(1S)-1-hydrox…

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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) 3.93 4.67 -9.28 3 4 0 61 290.407 3 ↓

Analogs

44845365
44845365
48470356
48470356
48470360
48470360
15934159
15934159
5022970
5022970

Draw Identity 99% 90% 80% 70%

Popular Name: 1-cyclooctyl-3-[4-[(1R)-1-hydroxyethyl]phenyl]urea 1-cyclooctyl-3-[4-[(1R)-1-hydrox…

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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) 3.93 4.63 -9.67 3 4 0 61 290.407 3 ↓

Analogs

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Popular Name: N-[3-(cyclooctylcarbamoylamino)-2-methyl-phenyl]butanamide N-[3-(cyclooctylcarbamoylamino)-…

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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) 5.33 8 -15.76 3 5 0 70 345.487 5 ↓

Parameters Provided:

ring.id = 159739
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 = 159739 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=159739&filter.purchasability=annotated

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