UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12029545
12029545

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Popular Name: N-[(1R)-1-[7-(1H-indol-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]-2-me N-[(1R)-1-[7-(1H-indol-2-ylmethy…

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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) 1.84 -5.13 -73.16 3 8 1 97 417.559 6 ↓

Analogs

12029539
12029539

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Popular Name: N-[(1S)-1-[7-(1H-indol-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]-2-me N-[(1S)-1-[7-(1H-indol-2-ylmethy…

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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) 1.84 -4.68 -70.76 3 8 1 97 417.559 6 ↓

Analogs

42442446
42442446

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[7-(1H-indol-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[3,4-g][1,4]diazepin-3-yl]ethyl N-[(1S)-1-[7-(1H-indol-2-ylmethy…

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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) 2.16 9.68 -59.67 3 7 1 80 381.504 5 ↓
Hi High (pH 8-9.5) 2.16 7.8 -13.32 2 7 0 79 380.496 5 ↓

Analogs

42442443
42442443

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[7-(1H-indol-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[3,4-g][1,4]diazepin-3-yl]ethyl N-[(1R)-1-[7-(1H-indol-2-ylmethy…

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) 2.16 10.06 -59.4 3 7 1 80 381.504 5 ↓
Hi High (pH 8-9.5) 2.16 8.17 -13.02 2 7 0 79 380.496 5 ↓

Parameters Provided:

ring.id = 79733
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 = 79733 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=79733&filter.purchasability=annotated

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