UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-N1-cyclopentyl-N2-methyl-N2-[[(2S)-tetrahydropyran-2-yl]methyl]propane-1,2-diamine (2S)-N1-cyclopentyl-N2-methyl-N2…

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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) 2.74 5.94 -30.84 2 3 1 29 255.426 6 ↓
Hi High (pH 8-9.5) 2.74 4.75 -1.21 1 3 0 24 254.418 6 ↓
Lo Low (pH 4.5-6) 2.74 7.88 -108.96 3 3 2 30 256.434 6 ↓

Analogs

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Popular Name: (2R)-N1-cyclopentyl-N2-methyl-N2-[[(2S)-tetrahydropyran-2-yl]methyl]propane-1,2-diamine (2R)-N1-cyclopentyl-N2-methyl-N2…

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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) 2.74 6.3 -35.8 2 3 1 29 255.426 6 ↓
Hi High (pH 8-9.5) 2.74 4.77 -1.17 1 3 0 24 254.418 6 ↓
Lo Low (pH 4.5-6) 2.74 8.26 -115.36 3 3 2 30 256.434 6 ↓

Analogs

53650868
53650868
53651697
53651697
53651699
53651699
53653619
53653619
53653623
53653623

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Popular Name: N'-cyclopentyl-N-methyl-N-[[(2S)-tetrahydropyran-2-yl]methyl]ethane-1,2-diamine N'-cyclopentyl-N-methyl-N-[[(2S)…

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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) 2.41 4.98 -36.98 2 3 1 29 241.399 6 ↓
Hi High (pH 8-9.5) 2.41 3.78 -2.18 1 3 0 24 240.391 6 ↓
Hi High (pH 8-9.5) 2.41 6.1 -32.07 2 3 1 26 241.399 6 ↓

Analogs

53650868
53650868
53651697
53651697
53651699
53651699
53653619
53653619
53653623
53653623

Draw Identity 99% 90% 80% 70%

Popular Name: N'-cyclopentyl-N-methyl-N-[[(2R)-tetrahydropyran-2-yl]methyl]ethane-1,2-diamine N'-cyclopentyl-N-methyl-N-[[(2R)…

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) 2.41 4.98 -36.07 2 3 1 29 241.399 6 ↓
Hi High (pH 8-9.5) 2.41 3.76 -2.15 1 3 0 24 240.391 6 ↓
Hi High (pH 8-9.5) 2.41 6.13 -32.06 2 3 1 26 241.399 6 ↓

Parameters Provided:

ring.id = 67925
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 = 67925 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=67925&filter.purchasability=annotated

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