UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(2-ethoxy-1-naphthyl)-3-(pentylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-(2-ethoxy-1-naphthyl)-3-(penty…

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) 7.20 -2.89 -10.17 1 6 0 69 472.614 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(2-ethoxy-1-naphthyl)-3-(pentylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-(2-ethoxy-1-naphthyl)-3-(penty…

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) 7.20 -2.89 -10.17 1 6 0 69 472.614 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(hexylthio)-6-(2-methoxy-1-naphthyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 3-(hexylthio)-6-(2-methoxy-1-nap…

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) 7.32 -2.74 -10.27 1 6 0 69 472.614 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(hexylthio)-6-(2-methoxy-1-naphthyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 3-(hexylthio)-6-(2-methoxy-1-nap…

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) 7.32 -2.74 -10.27 1 6 0 69 472.614 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[7-acetyl-3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-naphthyl acetate 1-[7-acetyl-3-(butylsulfanyl)-6,…

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) 5.42 0.46 -15.33 0 8 0 94 514.607 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[7-acetyl-3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-naphthyl acetate 1-[7-acetyl-3-(butylsulfanyl)-6,…

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) 5.42 0.73 -19.76 0 8 0 94 514.607 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[10-bromo-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-1-naphthyl methyl ether 4-[10-bromo-3-(ethylsulfanyl)-6,…

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) 6.04 -4.53 -8.73 1 6 0 69 495.402 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[10-bromo-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-1-naphthyl methyl ether 4-[10-bromo-3-(ethylsulfanyl)-6,…

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) 6.04 -4.53 -8.74 1 6 0 69 495.402 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[7-acetyl-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-naphthyl acetate 1-[7-acetyl-3-(propylsulfanyl)-6…

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) 4.86 0.57 -14.79 0 8 0 94 500.58 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[7-acetyl-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-naphthyl acetate 1-[7-acetyl-3-(propylsulfanyl)-6…

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) 4.86 0.39 -19.85 0 8 0 94 500.58 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-acetyl-6-(2-propoxy-1-naphthyl)-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 7-acetyl-6-(2-propoxy-1-naphthyl…

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) 6.24 -0.43 -16.18 0 7 0 77 500.624 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-acetyl-6-(2-propoxy-1-naphthyl)-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 7-acetyl-6-(2-propoxy-1-naphthyl…

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) 6.24 -0.41 -16.23 0 7 0 77 500.624 7 ↓

Parameters Provided:

ring.id = 230742
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 = 230742 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=230742&filter.purchasability=annotated

Embed Link to Results