UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11995222
11995222

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

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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) 3.50 1.69 -59.84 2 6 1 64 438.502 6 ↓

Analogs

11995220
11995220

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

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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) 3.50 1.71 -60.04 2 6 1 64 438.502 6 ↓

Analogs

11997576
11997576

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Popular Name: 2,5-difluoro-N-[(1R)-1-[7-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4, 2,5-difluoro-N-[(1R)-1-[7-[(E)-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) 3.33 1.81 -59.08 2 7 1 73 468.528 7 ↓

Analogs

11997570
11997570

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Popular Name: 2,5-difluoro-N-[(1S)-1-[7-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4, 2,5-difluoro-N-[(1S)-1-[7-[(E)-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) 3.33 2.01 -59.37 2 7 1 73 468.528 7 ↓

Analogs

12041556
12041556

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

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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) 5.35 1.36 -58.99 2 6 1 64 472.657 8 ↓

Analogs

12041550
12041550

Draw Identity 99% 90% 80% 70%

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

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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) 5.35 1.42 -58.28 2 6 1 64 472.657 8 ↓

Parameters Provided:

ring.id = 67067
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 = 67067 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=67067&filter.purchasability=annotated

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