UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

21815792
21815792

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Popular Name: 1-(aminomethyl)-N-cyclopentyl-N-methyl-cyclododecanamine 1-(aminomethyl)-N-cyclopentyl-N-…

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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) 5.55 10.51 -101.43 4 2 2 32 296.543 3 ↓
Hi High (pH 8-9.5) 5.55 8.5 -31.26 3 2 1 31 295.535 3 ↓

Analogs

38202338
38202338
38971039
38971039
38971041
38971041
39134159
39134159
39134161
39134161

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Popular Name: (1R,2S)-N1-cyclopentyl-N1-methyl-cyclododecane-1,2-diamine (1R,2S)-N1-cyclopentyl-N1-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) 5.04 9.8 -119.47 4 2 2 32 282.516 2 ↓

Analogs

38202338
38202338
38971039
38971039
38971041
38971041
39134159
39134159
39134161
39134161

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Popular Name: (1S,2S)-N1-cyclopentyl-N1-methyl-cyclododecane-1,2-diamine (1S,2S)-N1-cyclopentyl-N1-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) 5.04 8.78 -112.05 4 2 2 32 282.516 2 ↓

Analogs

1685013
1685013
8698549
8698549

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Popular Name: 1-(cyclopentylamino)cyclododecanecarboxylic 1-(cyclopentylamino)cyclododecan…

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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) 3.77 10.79 -29.46 2 3 0 57 295.467 3 ↓

Parameters Provided:

ring.id = 139786
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 = 139786 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=139786&filter.purchasability=annotated

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