UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11995958
11995958

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Popular Name: N-[(1R)-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl)ethyl]pyridine-3-car N-[(1R)-1-(7-propyl-5,6,8,9-tetr…

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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) 0.53 -1.03 -54.5 2 7 1 77 329.428 5 ↓

Analogs

11995957
11995957

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Popular Name: N-[(1S)-1-(7-propyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl)ethyl]pyridine-3-car N-[(1S)-1-(7-propyl-5,6,8,9-tetr…

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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) 0.53 -1.01 -54.41 2 7 1 77 329.428 5 ↓

Analogs

12022392
12022392

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Popular Name: N-[(1R)-1-[7-[(E)-2-methylbut-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]et N-[(1R)-1-[7-[(E)-2-methylbut-2-…

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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) 1.10 -0.56 -53.77 2 7 1 77 355.466 5 ↓

Analogs

12022389
12022389

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Popular Name: N-[(1S)-1-[7-[(E)-2-methylbut-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]et N-[(1S)-1-[7-[(E)-2-methylbut-2-…

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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) 1.10 -0.54 -53.72 2 7 1 77 355.466 5 ↓

Analogs

12030614
12030614
14961239
14961239
14961243
14961243
20542900
20542900
20542903
20542903

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Popular Name: N-[(1R)-1-[7-(2,2-dimethylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]-3-met N-[(1R)-1-[7-(2,2-dimethylpropyl…

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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) 2.63 0.59 -52.24 2 7 1 77 399.563 7 ↓

Analogs

14961239
14961239
14961243
14961243
20542900
20542900
20542903
20542903
12030610
12030610

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[7-(2,2-dimethylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]-3-met N-[(1S)-1-[7-(2,2-dimethylpropyl…

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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) 2.63 0.43 -52.72 2 7 1 77 399.563 7 ↓

Parameters Provided:

ring.id = 67671
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 = 67671 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=67671&filter.purchasability=annotated

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