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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[2-(4-hydroxyphenyl)ethyl]-2-[(Z)-[(8R,9R,10R,13S,14R,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11, N-[2-(4-hydroxyphenyl)ethyl]-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) 4.83 8.57 -17.63 3 6 0 91 492.66 6 ↓

Analogs

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Popular Name: N-[2-(4-hydroxyphenyl)ethyl]-2-[(Z)-[(8R,9R,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11, N-[2-(4-hydroxyphenyl)ethyl]-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) 4.83 8.39 -15.99 3 6 0 91 492.66 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-hydroxyphenyl)ethyl]-2-[(Z)-[(8S,9R,10R,13S,14R,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11, N-[2-(4-hydroxyphenyl)ethyl]-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) 4.83 9.28 -17.34 3 6 0 91 492.66 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-hydroxyphenyl)ethyl]-2-[(Z)-[(8S,9R,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11, N-[2-(4-hydroxyphenyl)ethyl]-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) 4.83 8.94 -16.85 3 6 0 91 492.66 6 ↓

Analogs

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Popular Name: 4-[[[2-[(Z)-[(8R,9R,10R,13S,14R,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H 4-[[[2-[(Z)-[(8R,9R,10R,13S,14R,…

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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) 4.43 11.61 -58.14 2 7 -1 111 511.683 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[[2-[(Z)-[(8R,9R,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H 4-[[[2-[(Z)-[(8R,9R,10R,13S,14S,…

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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) 4.43 11.16 -64.11 2 7 -1 111 511.683 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[[2-[(Z)-[(8S,9R,10R,13S,14R,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H 4-[[[2-[(Z)-[(8S,9R,10R,13S,14R,…

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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) 4.43 12.06 -65.79 2 7 -1 111 511.683 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[[2-[(Z)-[(8S,9R,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H 4-[[[2-[(Z)-[(8S,9R,10R,13S,14S,…

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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) 4.43 11.72 -65.53 2 7 -1 111 511.683 6 ↓

Analogs

8914496
8914496
8914497
8914497

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Popular Name: methyl 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) 3.38 11.12 -52.26 4 9 1 127 525.67 8 ↓
Mid Mid (pH 6-8) 3.38 10.61 -21.3 3 9 0 126 524.662 8 ↓

Analogs

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Popular Name: methyl 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) 3.38 11.03 -51.95 4 9 1 127 525.67 8 ↓
Mid Mid (pH 6-8) 3.38 10.52 -22.22 3 9 0 126 524.662 8 ↓

Analogs

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Popular Name: methyl 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) 3.38 10.4 -52.39 4 9 1 127 525.67 8 ↓
Mid Mid (pH 6-8) 3.38 9.88 -21.67 3 9 0 126 524.662 8 ↓

Analogs

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Popular Name: methyl 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) 3.38 10.3 -51.66 4 9 1 127 525.67 8 ↓
Mid Mid (pH 6-8) 3.38 9.79 -22.67 3 9 0 126 524.662 8 ↓

Analogs

9033359
9033359

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Popular Name: methyl 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) 5.15 13.05 -17.62 2 7 0 97 534.697 8 ↓

Analogs

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Popular Name: N-[2-(4-hydroxyphenyl)ethyl]-2-[[(8S,9R,10S,13R,14S,17R)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,1 N-[2-(4-hydroxyphenyl)ethyl]-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) 4.83 9 -16.47 3 6 0 91 492.66 6 ↓

Analogs

12859433
12859433
12859448
12859448

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Popular Name: 4-[[[2-[[(8S,9R,10S,13R,14S,17R)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyc 4-[[[2-[[(8S,9R,10S,13R,14S,17R)…

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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) 4.81 11.65 -56.64 2 7 -1 111 505.635 6 ↓

Parameters Provided:

ring.id = 194915
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 = 194915 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=194915&filter.purchasability=annotated

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