UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(1S)-1-cyclopropylethyl]-N'-methyl-N'-[[(2S)-tetrahydropyran-2-yl]methyl]ethane-1,2-diamine N-[(1S)-1-cyclopropylethyl]-N'-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) 2.21 4.93 -36.54 2 3 1 29 241.399 7 ↓
Hi High (pH 8-9.5) 2.21 3.76 -2.28 1 3 0 24 240.391 7 ↓
Lo Low (pH 4.5-6) 2.21 7.23 -111.19 3 3 2 30 242.407 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-cyclopropylethyl]-N'-methyl-N'-[[(2S)-tetrahydropyran-2-yl]methyl]ethane-1,2-diamine N-[(1R)-1-cyclopropylethyl]-N'-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) 2.21 5.03 -36.23 2 3 1 29 241.399 7 ↓
Hi High (pH 8-9.5) 2.21 3.89 -2.24 1 3 0 24 240.391 7 ↓
Lo Low (pH 4.5-6) 2.21 7.35 -110.7 3 3 2 30 242.407 7 ↓

Analogs

52164506
52164506
52164507
52164507
36230921
36230921
36230922
36230922
36230923
36230923

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

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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) 1.53 4.61 -38.14 2 3 1 29 227.372 7 ↓
Hi High (pH 8-9.5) 1.53 3.26 -2.17 1 3 0 24 226.364 7 ↓
Mid Mid (pH 6-8) 1.53 5.58 -32.17 2 3 1 26 227.372 7 ↓

Analogs

52164506
52164506
52164507
52164507
36230921
36230921
36230922
36230922
36230923
36230923

Draw Identity 99% 90% 80% 70%

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

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) 1.53 4.55 -38.33 2 3 1 29 227.372 7 ↓
Hi High (pH 8-9.5) 1.53 3.2 -2.26 1 3 0 24 226.364 7 ↓
Mid Mid (pH 6-8) 1.53 5.63 -32.38 2 3 1 26 227.372 7 ↓

Parameters Provided:

ring.id = 55845
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 = 55845 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=55845&filter.purchasability=annotated

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