UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

41201503
41201503
41201607
41201607
41201610
41201610
41201613
41201613
41201616
41201616

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Popular Name: N-[(1S)-1-cyclopropyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]cyclopropanamine N-[(1S)-1-cyclopropyl-1-(4,5,6,7…

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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) 3.26 8.36 -32.27 2 2 1 29 263.43 4 ↓
Hi High (pH 8-9.5) 3.26 7.23 -3.71 1 2 0 25 262.422 4 ↓

Analogs

41201607
41201607
41201610
41201610
41201613
41201613
41201616
41201616
41198105
41198105

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-cyclopropyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]cyclopropanamine N-[(1R)-1-cyclopropyl-1-(4,5,6,7…

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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) 3.26 8.36 -32.37 2 2 1 29 263.43 4 ↓
Hi High (pH 8-9.5) 3.26 7.24 -3.45 1 2 0 25 262.422 4 ↓

Analogs

41201631
41201631
41201640
41201640
41201643
41201643
41201646
41201646
41201648
41201648

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(R)-cyclopropyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]cyclopropanamine N-[(R)-cyclopropyl(4,5,6,7-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) 2.82 7.48 -33.64 2 2 1 29 249.403 4 ↓
Hi High (pH 8-9.5) 2.82 6.42 -4.81 1 2 0 25 248.395 4 ↓

Analogs

41201640
41201640
41201643
41201643
41201646
41201646
41201648
41201648
41201651
41201651

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(S)-cyclopropyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]cyclopropanamine N-[(S)-cyclopropyl(4,5,6,7-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) 2.82 7.51 -33.73 2 2 1 29 249.403 4 ↓
Hi High (pH 8-9.5) 2.82 6.44 -3.74 1 2 0 25 248.395 4 ↓

Parameters Provided:

ring.id = 521811
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 = 521811 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=521811&filter.purchasability=annotated

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