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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

43588269
43588269
43588270
43588270
43590527
43590527
43590529
43590529
43591632
43591632

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-methyl-1,4-diazepan-1-yl)-3-[(3S)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-(4-methyl-1,4-diazepan-1-yl)-3…

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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) 0.57 7.14 -85.42 3 4 2 41 255.406 3 ↓
Hi High (pH 8-9.5) 0.57 2.43 -41.35 0 4 -1 38 252.382 3 ↓
Hi High (pH 8-9.5) 0.57 5.07 -42.7 2 4 1 40 254.398 3 ↓

Analogs

43588269
43588269
43588270
43588270
43590527
43590527
43590529
43590529
43591632
43591632

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-methyl-1,4-diazepan-1-yl)-3-[(3R)-3,4,5,6-tetrahydro-2H-pyridin-3-yl]propan-1-one 1-(4-methyl-1,4-diazepan-1-yl)-3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.57 7.13 -86.27 3 4 2 41 255.406 3 ↓
Hi High (pH 8-9.5) 0.57 2.43 -40.49 0 4 -1 38 252.382 3 ↓
Hi High (pH 8-9.5) 0.57 5.07 -43 2 4 1 40 254.398 3 ↓

Parameters Provided:

ring.id = 112399
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 = 112399 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=112399&filter.purchasability=annotated

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