UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1S,2R)-N2-ethyl-N2-[[(2S)-tetrahydrofuran-2-yl]methyl]indane-1,2-diamine (1S,2R)-N2-ethyl-N2-[[(2S)-tetra…

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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) 0.19 5.07 -33.87 3 3 1 40 261.389 4 ↓
Mid Mid (pH 6-8) 0.19 4.81 -4.17 2 3 0 38 260.381 4 ↓
Mid Mid (pH 6-8) 0.19 6.89 -115.12 4 3 2 41 262.397 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N2-ethyl-N2-[[(2R)-tetrahydrofuran-2-yl]methyl]indane-1,2-diamine (1S,2R)-N2-ethyl-N2-[[(2R)-tetra…

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Activity (Go SEA)

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) 0.19 5.18 -33.26 3 3 1 40 261.389 4 ↓
Mid Mid (pH 6-8) 0.19 4.94 -2.35 2 3 0 38 260.381 4 ↓
Mid Mid (pH 6-8) 0.19 6.7 -116.33 4 3 2 41 262.397 4 ↓

Analogs

36769690
36769690
36769691
36769691

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N2-methyl-N2-[[(2S)-tetrahydrofuran-2-yl]methyl]indane-1,2-diamine (1S,2R)-N2-methyl-N2-[[(2S)-tetr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.19 4.31 -34.66 3 3 1 40 247.362 3 ↓
Mid Mid (pH 6-8) -0.19 4.19 -4.1 2 3 0 38 246.354 3 ↓
Mid Mid (pH 6-8) -0.19 6.35 -117.1 4 3 2 41 248.37 3 ↓

Analogs

36769690
36769690
36769691
36769691

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N2-methyl-N2-[[(2R)-tetrahydrofuran-2-yl]methyl]indane-1,2-diamine (1S,2R)-N2-methyl-N2-[[(2R)-tetr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.19 4.62 -40.25 3 3 1 40 247.362 3 ↓
Mid Mid (pH 6-8) -0.19 4.36 -3.85 2 3 0 38 246.354 3 ↓
Mid Mid (pH 6-8) -0.19 6.62 -123.58 4 3 2 41 248.37 3 ↓

Parameters Provided:

ring.id = 541547
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 = 541547 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=541547&filter.purchasability=annotated

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