UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12146268
12146268
4984961
4984961

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(4-dimethylaminophe 2-[(6aS)-6,11-dioxo-6a,7,8,9-tet…

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) 1.64 8.3 -21.76 1 7 0 73 406.486 5 ↓

Analogs

12146289
12146289
12146271
12146271
12146270
12146270

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(1S)-1-(4-fluorophe 2-[(6aS)-6,11-dioxo-6a,7,8,9-tet…

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) 2.26 8.8 -22.28 1 6 0 70 395.434 4 ↓

Analogs

12146289
12146289
12146271
12146271
12146270
12146270

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(1R)-1-(4-fluorophe 2-[(6aS)-6,11-dioxo-6a,7,8,9-tet…

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) 2.26 8.81 -21.61 1 6 0 70 395.434 4 ↓

Analogs

4984844
4984844
4984848
4984848

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-[(2,5-dimethoxypheny 2-[(6aS)-6,11-dioxo-6a,7,8,9-tet…

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) 1.58 6.51 -23.64 1 8 0 88 423.469 6 ↓

Analogs

12146213
12146213
12146214
12146214

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-benzyl-N-(2-dimethyl 2-[(6aS)-6,11-dioxo-6a,7,8,9-tet…

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) 1.31 12.16 -72.21 1 7 1 65 435.548 7 ↓

Parameters Provided:

ring.id = 603662
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 = 603662 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=603662&filter.purchasability=annotated

Embed Link to Results