UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-[(2-dimethylaminoethylamino)methylene]-1,3-bis(o-tolyl)-2-thioxo-hexahydropyrimidine-4,6-dione 5-[(2-dimethylaminoethylamino)me…

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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) 2.75 14.27 -56.63 2 6 1 60 423.562 6 ↓
Hi High (pH 8-9.5) 2.75 11.73 -13.53 1 6 0 59 422.554 6 ↓

Analogs

2378020
2378020
6129694
6129694

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Popular Name: 5-[(2-dimethylaminoethylamino)methylene]-1,3-diphenyl-2-thioxo-hexahydropyrimidine-4,6-dione 5-[(2-dimethylaminoethylamino)me…

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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 12.37 -56.52 2 6 1 60 395.508 6 ↓
Hi High (pH 8-9.5) 1.53 9.84 -13.47 1 6 0 59 394.5 6 ↓

Analogs

2378020
2378020

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Popular Name: 5-[(2-diethylaminoethylamino)methylene]-1,3-diphenyl-2-thioxo-hexahydropyrimidine-4,6-dione 5-[(2-diethylaminoethylamino)met…

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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) 2.28 13.75 -54.24 2 6 1 60 423.562 8 ↓
Hi High (pH 8-9.5) 2.28 11.55 -13.07 1 6 0 59 422.554 8 ↓

Analogs

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Popular Name: 5-[(2-dimethylaminoethylamino)methylene]-1,3-bis(2-methoxyphenyl)-2-thioxo-hexahydropyrimidine-4,6-d 5-[(2-dimethylaminoethylamino)me…

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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) 1.97 11.28 -60.47 2 8 1 79 455.56 8 ↓
Hi High (pH 8-9.5) 1.97 8.74 -18.66 1 8 0 78 454.552 8 ↓

Analogs

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Popular Name: 5-[(3-dimethylaminopropylamino)methylene]-1,3-bis(2-methoxyphenyl)-2-thioxo-hexahydropyrimidine-4,6- 5-[(3-dimethylaminopropylamino)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) 2.24 11.97 -57.39 2 8 1 79 469.587 9 ↓

Parameters Provided:

ring.id = 56747
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 = 56747 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=56747&filter.purchasability=annotated

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