UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11976950
11976950

Draw Identity 99% 90% 80% 70%

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

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) 2.04 -0.21 -101.6 3 7 2 69 433 5 ↓

Analogs

11976943
11976943

Draw Identity 99% 90% 80% 70%

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

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) 2.04 -0.43 -103.28 3 7 2 69 433 5 ↓

Analogs

12036576
12036576

Draw Identity 99% 90% 80% 70%

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

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) 1.03 0.03 -105.99 3 9 2 87 458.607 7 ↓

Analogs

12036572
12036572

Draw Identity 99% 90% 80% 70%

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

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) 1.03 0.05 -108.2 3 9 2 87 458.607 7 ↓

Analogs

12218858
12218858

Draw Identity 99% 90% 80% 70%

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

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) 2.03 0.66 -91.88 3 8 2 78 454.619 8 ↓

Analogs

12218857
12218857

Draw Identity 99% 90% 80% 70%

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

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) 2.03 0.37 -94.4 3 8 2 78 454.619 8 ↓

Parameters Provided:

ring.id = 46711
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 = 46711 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=46711&filter.purchasability=annotated

Embed Link to Results