UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36769361
36769361
36769360
36769360
22214925
22214925
36232175
36232175
36232176
36232176

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Popular Name: (1R)-N-methyl-1-[(3S)-tetrahydrofuran-3-yl]-N-[[(2S)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine (1R)-N-methyl-1-[(3S)-tetrahydro…

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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) 0.00 0.74 -51.27 3 4 1 49 229.344 5 ↓
Hi High (pH 8-9.5) 0.00 0.31 -4.29 2 4 0 48 228.336 5 ↓
Mid Mid (pH 6-8) 0.00 1.98 -32.36 3 4 1 49 229.344 5 ↓

Analogs

36769361
36769361
36769360
36769360
22214925
22214925
36232175
36232175
36232176
36232176

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-methyl-1-[(3S)-tetrahydrofuran-3-yl]-N-[[(2R)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine (1R)-N-methyl-1-[(3S)-tetrahydro…

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) 0.00 0.47 -44.67 3 4 1 49 229.344 5 ↓
Hi High (pH 8-9.5) 0.00 1.05 -4.13 2 4 0 48 228.336 5 ↓
Mid Mid (pH 6-8) 0.00 2 -31.55 3 4 1 49 229.344 5 ↓

Analogs

36769361
36769361
36769360
36769360
22214925
22214925
36232175
36232175
36232176
36232176

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-ethyl-1-[(3S)-tetrahydrofuran-3-yl]-N-[[(2S)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine (1R)-N-ethyl-1-[(3S)-tetrahydrof…

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) 0.37 1.35 -50.47 3 4 1 49 243.371 6 ↓
Hi High (pH 8-9.5) 0.37 1.37 -4.33 2 4 0 48 242.363 6 ↓
Mid Mid (pH 6-8) 0.37 2.95 -30.41 3 4 1 49 243.371 6 ↓

Analogs

36769361
36769361
36769360
36769360
22214925
22214925
36232175
36232175
36232176
36232176

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-ethyl-1-[(3S)-tetrahydrofuran-3-yl]-N-[[(2R)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine (1R)-N-ethyl-1-[(3S)-tetrahydrof…

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) 0.37 1.22 -51.39 3 4 1 49 243.371 6 ↓
Hi High (pH 8-9.5) 0.37 1.34 -4.36 2 4 0 48 242.363 6 ↓
Mid Mid (pH 6-8) 0.37 2.36 -30.52 3 4 1 49 243.371 6 ↓

Parameters Provided:

ring.id = 619890
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 = 619890 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=619890&filter.purchasability=annotated

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