UCSF
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Analogs

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Popular Name: (1R)-1-(2-chlorophenyl)-N,N-diethyl-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)ethane-1,2-diamine (1R)-1-(2-chlorophenyl)-N,N-diet…

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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) 2.92 9.38 -88.36 4 4 2 42 310.873 7 ↓
Mid Mid (pH 6-8) 2.92 8.27 -26.11 3 4 1 41 309.865 7 ↓

Analogs

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Popular Name: (1S)-1-(2-chlorophenyl)-N,N-diethyl-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)ethane-1,2-diamine (1S)-1-(2-chlorophenyl)-N,N-diet…

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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) 2.92 9.28 -89.63 4 4 2 42 310.873 7 ↓
Mid Mid (pH 6-8) 2.92 8.03 -26.47 3 4 1 41 309.865 7 ↓

Analogs

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Popular Name: N-[2-methyl-2-(o-tolyl)propyl]-1,4,5,6-tetrahydropyrimidin-2-amine N-[2-methyl-2-(o-tolyl)propyl]-1…

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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) 3.10 8.15 -29.04 3 3 1 38 246.378 4 ↓

Analogs

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Popular Name: N-[2-(3-bromophenyl)-2-methyl-propyl]-1,4,5,6-tetrahydropyrimidin-2-amine N-[2-(3-bromophenyl)-2-methyl-pr…

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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) 3.49 8.47 -31.62 3 3 1 38 311.247 4 ↓

Parameters Provided:

ring.id = 183521
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 = 183521 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=183521&filter.purchasability=annotated

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