UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4169314
4169314
4169316
4169316
4169320
4169320
4169321
4169321
4169322
4169322

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Popular Name: 8,9-dimethyl-6-phenyl-2-(1-piperidylcarbonylmethyl)-10-thia-2,5-diazabicyclo[5.3.0]deca-5,8,11-trien 8,9-dimethyl-6-phenyl-2-(1-piper…

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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) 2.70 -2.07 -16.14 0 5 0 52 395.528 3 ↓

Analogs

4169320
4169320
4169321
4169321
4169322
4169322
4169330
4169330
26100799
26100799

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Popular Name: 8,9-dimethyl-2-(1-piperidylcarbonylmethyl)-6-(p-tolyl)-10-thia-2,5-diazabicyclo[5.3.0]deca-5,8,11-tr 8,9-dimethyl-2-(1-piperidylcarbo…

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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) 3.15 10.01 -13.8 0 5 0 53 409.555 3 ↓
Lo Low (pH 4.5-6) 3.15 10.93 -31.75 1 5 1 55 410.563 3 ↓

Analogs

4169320
4169320
4169321
4169321
4169322
4169322
4169330
4169330
26100799
26100799

Draw Identity 99% 90% 80% 70%

Popular Name: 8,9-dimethyl-6-(o-tolyl)-2-(1-piperidylcarbonylmethyl)-10-thia-2,5-diazabicyclo[5.3.0]deca-5,8,11-tr 8,9-dimethyl-6-(o-tolyl)-2-(1-pi…

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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) 3.10 9.79 -13.77 0 5 0 53 409.555 3 ↓
Lo Low (pH 4.5-6) 3.10 10.74 -31.25 1 5 1 55 410.563 3 ↓

Analogs

4169324
4169324
4169325
4169325
12701246
12701246
12701258
12701258
12833958
12833958

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Popular Name: 9-methyl-2-phenyl-6-(1-piperidylcarbonylmethyl)-8-thia-3,6-diazabicyclo[5.3.0]deca-2,9,11-trien-5-on 9-methyl-2-phenyl-6-(1-piperidyl…

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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) 2.33 -2.19 -13.96 0 5 0 52 381.501 3 ↓

Analogs

4169324
4169324
4169325
4169325
4212564
4212564
12701246
12701246
12701258
12701258

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(m-tolyl)-2-(1-piperidylcarbonylmethyl)-10-thia-2,5-diazabicyclo[5.3.0]deca-5,8,11-trien-3-one 6-(m-tolyl)-2-(1-piperidylcarbon…

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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 -1.89 -16.94 0 5 0 52 381.501 3 ↓

Analogs

4169324
4169324
4169325
4169325
4212564
4212564
12701246
12701246
12701258
12701258

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1-piperidylcarbonylmethyl)-6-(p-tolyl)-10-thia-2,5-diazabicyclo[5.3.0]deca-5,8,11-trien-3-one 2-(1-piperidylcarbonylmethyl)-6-…

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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) 2.55 -1.89 -16.26 0 5 0 52 381.501 3 ↓

Analogs

4169324
4169324

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(2-methoxyphenyl)-2-(1-piperidylcarbonylmethyl)-10-thia-2,5-diazabicyclo[5.3.0]deca-5,8,11-trien-3 6-(2-methoxyphenyl)-2-(1-piperid…

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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) 2.11 -1.48 -20 0 6 0 62 397.5 4 ↓

Analogs

4169330
4169330
4169333
4169333
4169320
4169320
4169321
4169321
4169322
4169322

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-chlorophenyl)-9-methyl-6-(1-piperidylcarbonylmethyl)-8-thia-3,6-diazabicyclo[5.3.0]deca-2,9,11- 2-(4-chlorophenyl)-9-methyl-6-(1…

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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) 3.00 -2.34 -12.91 0 5 0 52 415.946 3 ↓

Parameters Provided:

ring.id = 246828
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 = 246828 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=246828&filter.purchasability=annotated

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