UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

19636735
19636735

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Popular Name: 1-(aminomethyl)-N-cyclopropyl-N-ethyl-4-phenyl-cyclohexanamine 1-(aminomethyl)-N-cyclopropyl-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) 2.96 7.35 -43.34 3 2 1 31 273.444 5 ↓
Mid Mid (pH 6-8) 2.96 8.43 -28.2 3 2 1 30 273.444 5 ↓
Mid Mid (pH 6-8) 2.96 8.83 -120.28 4 2 2 32 274.452 5 ↓

Analogs

19636735
19636735

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Popular Name: 1-(aminomethyl)-N-cyclopropyl-N-methyl-4-phenyl-cyclohexanamine 1-(aminomethyl)-N-cyclopropyl-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) 2.58 6.54 -44.71 3 2 1 31 259.417 4 ↓
Mid Mid (pH 6-8) 2.58 7.82 -29.69 3 2 1 30 259.417 4 ↓
Mid Mid (pH 6-8) 2.58 8.24 -124.07 4 2 2 32 260.425 4 ↓

Analogs

19636735
19636735

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(aminomethyl)-N-cyclopropyl-4-phenyl-N-propyl-cyclohexanamine 1-(aminomethyl)-N-cyclopropyl-4-…

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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) 3.46 9.56 -122.01 4 2 2 32 288.479 6 ↓
Mid Mid (pH 6-8) 3.46 7.99 -44.09 3 2 1 31 287.471 6 ↓

Analogs

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Popular Name: 1-(cyclopropylamino)-4-phenyl-cyclohexanecarboxylic 1-(cyclopropylamino)-4-phenyl-cy…

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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) 0.80 8.83 -34.22 2 3 0 57 259.349 4 ↓

Analogs

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Popular Name: [1-(cyclopropylamino)-4-phenyl-cyclohexyl]methanol [1-(cyclopropylamino)-4-phenyl-c…

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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) 2.90 5.85 -33.4 3 2 1 37 246.374 4 ↓

Parameters Provided:

ring.id = 137923
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 = 137923 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=137923&filter.purchasability=annotated

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