UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-methyl-1-BLAHyl-methanamine N-methyl-1-BLAHyl-methanamine

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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) 2.19 5.99 -43.19 3 3 1 45 228.319 2 ↓
Hi High (pH 8-9.5) 2.19 4.57 -5.98 2 3 0 41 227.311 2 ↓

Analogs

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Popular Name: N-(BLAHylmethyl)ethanamine N-(BLAHylmethyl)ethanamine

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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) 2.57 6.85 -42.28 3 3 1 45 242.346 3 ↓
Hi High (pH 8-9.5) 2.57 5.5 -5.78 2 3 0 41 241.338 3 ↓

Analogs

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Popular Name: N-(BLAHylmethyl)propan-1-amine N-(BLAHylmethyl)propan-1-amine

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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) 3.07 7.6 -43.07 3 3 1 45 256.373 4 ↓
Hi High (pH 8-9.5) 3.07 6.27 -5.61 2 3 0 41 255.365 4 ↓

Analogs

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Popular Name: N-(BLAHylmethyl)propan-2-amine N-(BLAHylmethyl)propan-2-amine

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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) 2.87 7.38 -40.09 3 3 1 45 256.373 3 ↓
Hi High (pH 8-9.5) 2.87 6.2 -5.59 2 3 0 41 255.365 3 ↓

Analogs

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Popular Name: N-(BLAHylmethyl)cyclopropanamine N-(BLAHylmethyl)cyclopropanamine

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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) 2.56 7.58 -40.67 3 3 1 45 254.357 3 ↓
Hi High (pH 8-9.5) 2.56 6.3 -7.03 2 3 0 41 253.349 3 ↓

Analogs

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Popular Name: 2-methyl-N-(BLAHylmethyl)propan-2-amine 2-methyl-N-(BLAHylmethyl)propan-…

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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) 3.38 7.81 -38.37 3 3 1 45 270.4 3 ↓
Hi High (pH 8-9.5) 3.38 6.58 -5.4 2 3 0 41 269.392 3 ↓

Analogs

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Popular Name: 2-methyl-N-(BLAHylmethyl)propan-1-amine 2-methyl-N-(BLAHylmethyl)propan-…

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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) 3.31 8.3 -43.19 3 3 1 45 270.4 4 ↓
Hi High (pH 8-9.5) 3.31 7.1 -5.43 2 3 0 41 269.392 4 ↓

Analogs

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Popular Name: 2-methoxy-N-(BLAHylmethyl)ethanamine 2-methoxy-N-(BLAHylmethyl)ethana…

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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) 2.18 5.37 -27.19 3 4 1 51 272.372 5 ↓
Hi High (pH 8-9.5) 2.18 4.66 -7.46 2 4 0 50 271.364 5 ↓
Mid Mid (pH 6-8) 2.18 5.99 -42.06 3 4 1 55 272.372 5 ↓

Parameters Provided:

ring.id = 324581
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 = 324581 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=324581&filter.purchasability=annotated

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