UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

7450252
7450252
21929591
21929591
4375012
4375012

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Popular Name: 9-methyl-3,5-bis(1-piperidyl)-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraene 9-methyl-3,5-bis(1-piperidyl)-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) 3.09 -3.62 -7.51 0 6 0 50 300.41 2 ↓

Analogs

7450207
7450207

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Popular Name: 3-(3,5-dimethyl-1-piperidyl)-9-methyl-5-(1-piperidyl)-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetr 3-(3,5-dimethyl-1-piperidyl)-9-m…

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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) 3.81 -2.47 -7.12 0 6 0 50 328.464 2 ↓

Analogs

7450193
7450193

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Popular Name: 3-(3,5-dimethyl-1-piperidyl)-9-methyl-5-(1-piperidyl)-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetr 3-(3,5-dimethyl-1-piperidyl)-9-m…

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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) 3.81 -2.47 -7.11 0 6 0 50 328.464 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-methyl-3-(4-methyl-1-piperidyl)-5-(1-piperidyl)-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraene 9-methyl-3-(4-methyl-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) 3.33 -3.25 -7.11 0 6 0 50 314.437 2 ↓

Analogs

7450399
7450399

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Popular Name: ethyl ethyl

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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) 3.19 -3.06 -9.52 0 8 0 76 372.473 5 ↓

Analogs

7450391
7450391

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Popular Name: ethyl ethyl

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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) 3.19 -2.5 -9.58 0 8 0 76 372.473 5 ↓

Parameters Provided:

ring.id = 5412
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 = 5412 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=5412&filter.purchasability=annotated

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