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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36541705
36541705

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Popular Name: (1R,2R,3R,5S)-N-(2-chlorophenyl)-N-[(E,1S)-1-(cyclohexylcarbamoyl)hex-2-enyl]-2,6,6-trimethyl-norpin (1R,2R,3R,5S)-N-(2-chlorophenyl)…

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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) 8.38 17.44 -12.78 1 4 0 49 499.139 8 ↓

Analogs

36541704
36541704

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Popular Name: (1R,2R,3R,5S)-N-(2-chlorophenyl)-N-[(E,1R)-1-(cyclohexylcarbamoyl)hex-2-enyl]-2,6,6-trimethyl-norpin (1R,2R,3R,5S)-N-(2-chlorophenyl)…

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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) 8.38 16.97 -12.04 1 4 0 49 499.139 8 ↓

Analogs

36541744
36541744
36541745
36541745
36541746
36541746
36541662
36541662
36541663
36541663

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Popular Name: (1R,2R,3R,5S)-N-(2-chlorophenyl)-N-[(1S)-1-(cyclohexylcarbamoyl)-2-ethyl-butyl]-2,6,6-trimethyl-norp (1R,2R,3R,5S)-N-(2-chlorophenyl)…

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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) 8.33 15.39 -4.76 1 4 0 49 501.155 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3R,5S)-N-(2-chlorophenyl)-N-[(1R)-1-(cyclohexylcarbamoyl)-2-ethyl-butyl]-2,6,6-trimethyl-norp (1R,2R,3R,5S)-N-(2-chlorophenyl)…

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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) 8.33 14.76 -4.81 1 4 0 49 501.155 8 ↓

Analogs

36541731
36541731
36541732
36541732
36541733
36541733
36541734
36541734
36541735
36541735

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Popular Name: (1R,2R,3R,5S)-N-(2-chlorophenyl)-N-[(Z,1S)-1-(cyclohexylcarbamoyl)but-2-enyl]-2,6,6-trimethyl-norpin (1R,2R,3R,5S)-N-(2-chlorophenyl)…

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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) 7.16 15.7 -14.54 1 4 0 49 471.085 6 ↓

Analogs

36541732
36541732
36541733
36541733
36541734
36541734
36541735
36541735
36541736
36541736

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Popular Name: (1R,2R,3R,5S)-N-(2-chlorophenyl)-N-[(E,1S)-1-(cyclohexylcarbamoyl)but-2-enyl]-2,6,6-trimethyl-norpin (1R,2R,3R,5S)-N-(2-chlorophenyl)…

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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) 7.16 15.88 -12.92 1 4 0 49 471.085 6 ↓

Analogs

36541733
36541733
36541734
36541734
36541735
36541735
36541736
36541736
36541737
36541737

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Popular Name: (1R,2R,3R,5S)-N-(2-chlorophenyl)-N-[(Z,1R)-1-(cyclohexylcarbamoyl)but-2-enyl]-2,6,6-trimethyl-norpin (1R,2R,3R,5S)-N-(2-chlorophenyl)…

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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) 7.16 14.32 -8.06 1 4 0 49 471.085 6 ↓

Analogs

36541734
36541734
36541735
36541735
36541736
36541736
36541737
36541737
36541730
36541730

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3R,5S)-N-(2-chlorophenyl)-N-[(E,1R)-1-(cyclohexylcarbamoyl)but-2-enyl]-2,6,6-trimethyl-norpin (1R,2R,3R,5S)-N-(2-chlorophenyl)…

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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) 7.16 15.46 -12.35 1 4 0 49 471.085 6 ↓

Analogs

36541745
36541745
36541746
36541746
36541747
36541747
36541662
36541662
36541663
36541663

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Popular Name: (1R,2R,3R,5S)-N-(2-chlorophenyl)-N-[(1S)-1-(cyclohexylcarbamoyl)hexyl]-2,6,6-trimethyl-norpinane-3-c (1R,2R,3R,5S)-N-(2-chlorophenyl)…

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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) 8.54 15.98 -6.78 1 4 0 49 501.155 9 ↓

Analogs

36541746
36541746
36541747
36541747
36541662
36541662
36541663
36541663
36541664
36541664

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,3R,5S)-N-(2-chlorophenyl)-N-[(1R)-1-(cyclohexylcarbamoyl)hexyl]-2,6,6-trimethyl-norpinane-3-c (1R,2R,3R,5S)-N-(2-chlorophenyl)…

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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) 8.54 16.22 -9.18 1 4 0 49 501.155 9 ↓

Parameters Provided:

ring.id = 98619
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 = 98619 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=98619&filter.purchasability=annotated

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