UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

2354615
2354615

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Popular Name: N-[[4-(chloromethyl)thiazol-2-yl]methyl]-N-methyl-cyclopentanamine N-[[4-(chloromethyl)thiazol-2-yl…

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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) 2.62 7.52 -34.59 1 2 1 17 245.799 4 ↓
Mid Mid (pH 6-8) 2.62 5.24 -4.18 0 2 0 16 244.791 4 ↓

Analogs

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Popular Name: (1S,2R)-2-[(4-methylthiazol-2-yl)methylamino]cyclopentanecarbonitrile (1S,2R)-2-[(4-methylthiazol-2-yl…

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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) 1.43 4.14 -9.96 1 3 0 49 221.329 3 ↓
Mid Mid (pH 6-8) 1.43 5.34 -42.57 2 3 1 53 222.337 3 ↓

Analogs

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Popular Name: (1S,2S)-2-[(4-methylthiazol-2-yl)methylamino]cyclopentanecarbonitrile (1S,2S)-2-[(4-methylthiazol-2-yl…

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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) 1.43 3.96 -7.69 1 3 0 49 221.329 3 ↓
Mid Mid (pH 6-8) 1.43 5.13 -46.62 2 3 1 53 222.337 3 ↓

Analogs

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Popular Name: (1R,2R)-2-[(4-methylthiazol-2-yl)methylamino]cyclopentanecarbonitrile (1R,2R)-2-[(4-methylthiazol-2-yl…

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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) 1.43 3.95 -7.84 1 3 0 49 221.329 3 ↓
Mid Mid (pH 6-8) 1.43 5.19 -49.66 2 3 1 53 222.337 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[(4-methylthiazol-2-yl)methylamino]cyclopentanecarbonitrile (1R,2S)-2-[(4-methylthiazol-2-yl…

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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) 1.43 4.34 -10.27 1 3 0 49 221.329 3 ↓
Mid Mid (pH 6-8) 1.43 5.3 -45.31 2 3 1 53 222.337 3 ↓

Analogs

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Popular Name: 2-[[4-(chloromethyl)thiazol-2-yl]methyl-cyclopentyl-amino]acetamide 2-[[4-(chloromethyl)thiazol-2-yl…

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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) 1.35 3.93 -33.07 3 4 1 60 288.824 6 ↓
Mid Mid (pH 6-8) 1.35 1.93 -12.83 2 4 0 59 287.816 6 ↓

Parameters Provided:

ring.id = 144794
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 = 144794 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=144794&filter.purchasability=annotated

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