UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36541849
36541849

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Popular Name: (E,2S)-2-[2-chloro-N-(3-cyclohexylpropanoyl)anilino]-N-cyclohexyl-hept-3-enamide (E,2S)-2-[2-chloro-N-(3-cyclohex…

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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) 7.53 16.95 -11.15 1 4 0 49 473.101 10 ↓

Analogs

36541848
36541848

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Popular Name: (E,2R)-2-[2-chloro-N-(3-cyclohexylpropanoyl)anilino]-N-cyclohexyl-hept-3-enamide (E,2R)-2-[2-chloro-N-(3-cyclohex…

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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) 7.53 17.58 -12.5 1 4 0 49 473.101 10 ↓

Analogs

36541868
36541868
36541760
36541760
36541761
36541761
36541762
36541762
36541763
36541763

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Popular Name: (2S)-2-[2-chloro-N-(3-cyclohexylpropanoyl)anilino]-N-cyclohexyl-3-ethyl-pentanamide (2S)-2-[2-chloro-N-(3-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) 7.46 15.49 -4.93 1 4 0 49 475.117 10 ↓

Analogs

36541760
36541760
36541761
36541761
36541762
36541762
36541763
36541763
36541764
36541764

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Popular Name: (2R)-2-[2-chloro-N-(3-cyclohexylpropanoyl)anilino]-N-cyclohexyl-3-ethyl-pentanamide (2R)-2-[2-chloro-N-(3-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) 7.46 15.26 -5.22 1 4 0 49 475.117 10 ↓

Analogs

36541906
36541906
36541907
36541907
36541908
36541908

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Popular Name: (Z,2S)-2-[2-chloro-N-(3-cyclohexylpropanoyl)anilino]-N-cyclohexyl-pent-3-enamide (Z,2S)-2-[2-chloro-N-(3-cyclohex…

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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) 6.23 15.7 -12.87 1 4 0 49 445.047 8 ↓

Analogs

36541907
36541907
36541908
36541908
36541905
36541905

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Popular Name: (E,2S)-2-[2-chloro-N-(3-cyclohexylpropanoyl)anilino]-N-cyclohexyl-pent-3-enamide (E,2S)-2-[2-chloro-N-(3-cyclohex…

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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) 6.23 15.56 -11.78 1 4 0 49 445.047 8 ↓

Analogs

36541908
36541908
36541905
36541905
36541906
36541906

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Popular Name: (Z,2R)-2-[2-chloro-N-(3-cyclohexylpropanoyl)anilino]-N-cyclohexyl-pent-3-enamide (Z,2R)-2-[2-chloro-N-(3-cyclohex…

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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) 6.23 14.36 -8.07 1 4 0 49 445.047 8 ↓

Analogs

36541905
36541905
36541906
36541906
36541907
36541907

Draw Identity 99% 90% 80% 70%

Popular Name: (E,2R)-2-[2-chloro-N-(3-cyclohexylpropanoyl)anilino]-N-cyclohexyl-pent-3-enamide (E,2R)-2-[2-chloro-N-(3-cyclohex…

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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) 6.23 16.02 -12.74 1 4 0 49 445.047 8 ↓

Analogs

36541920
36541920
36541923
36541923
36541924
36541924
36541917
36541917
36541918
36541918

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Popular Name: (2S)-2-[2-chloro-N-(3-cyclohexylpropanoyl)anilino]-N-cyclohexyl-heptanamide (2S)-2-[2-chloro-N-(3-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) 7.78 16.23 -10.2 1 4 0 49 475.117 11 ↓

Analogs

36541923
36541923
36541924
36541924
36541917
36541917
36541918
36541918
36541919
36541919

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Popular Name: (2R)-2-[2-chloro-N-(3-cyclohexylpropanoyl)anilino]-N-cyclohexyl-heptanamide (2R)-2-[2-chloro-N-(3-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) 7.78 17.54 -12.57 1 4 0 49 475.117 11 ↓

Parameters Provided:

ring.id = 98689
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 = 98689 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=98689&filter.purchasability=annotated

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