UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R,5S)-3-(aminomethyl)-N-cyclopropyl-N-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-3-amine (1R,5S)-3-(aminomethyl)-N-cyclop…

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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) 0.76 3.88 -24.19 3 3 1 34 238.399 4 ↓
Hi High (pH 8-9.5) 0.76 5.58 -28.96 3 3 1 34 238.399 4 ↓
Mid Mid (pH 6-8) 0.76 5.96 -86.23 4 3 2 35 239.407 4 ↓

Analogs

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Popular Name: (1S,5R)-3-(aminomethyl)-N-cyclopropyl-N,8-dimethyl-8-azabicyclo[3.2.1]octan-3-amine (1S,5R)-3-(aminomethyl)-N-cyclop…

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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) 0.38 2.37 -26.13 3 3 1 34 224.372 3 ↓
Hi High (pH 8-9.5) 0.38 2.49 -34.3 3 3 1 34 224.372 3 ↓
Mid Mid (pH 6-8) 0.38 3.34 -96.83 4 3 2 35 225.38 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5S)-3-(aminomethyl)-N-cyclopropyl-8-methyl-N-propyl-8-azabicyclo[3.2.1]octan-3-amine (1R,5S)-3-(aminomethyl)-N-cyclop…

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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) 1.26 4.04 -25.19 3 3 1 34 252.426 5 ↓
Hi High (pH 8-9.5) 1.26 6.64 -101.89 4 3 2 35 253.434 5 ↓
Mid Mid (pH 6-8) 1.26 6.76 -88.07 4 3 2 35 253.434 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,5R)-3-(cyclopropylamino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic (1S,5R)-3-(cyclopropylamino)-8-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) -1.40 4.28 -31.4 2 4 0 60 224.304 3 ↓
Mid Mid (pH 6-8) -1.40 6.56 -49.34 2 4 0 57 224.304 3 ↓
Mid Mid (pH 6-8) -1.40 6.64 -70.76 3 4 1 61 225.312 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,5R)-3-(cyclopropylamino)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methanol [(1S,5R)-3-(cyclopropylamino)-8-…

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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) 0.70 3.6 -90.41 4 3 2 41 212.337 3 ↓
Hi High (pH 8-9.5) 0.70 1.26 -26.91 3 3 1 40 211.329 3 ↓
Hi High (pH 8-9.5) 0.70 3.9 -30.3 3 3 1 37 211.329 3 ↓

Parameters Provided:

ring.id = 137887
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 = 137887 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=137887&filter.purchasability=annotated

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