UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-benzyl-1-phenyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine 5-benzyl-1-phenyl-3-(trifluorome…

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) 4.21 10.01 -7.64 0 3 0 21 357.379 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-N-[[5-[(3-fluorophenyl)methyl]-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-2 N-ethyl-N-[[5-[(3-fluorophenyl)m…

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) 4.07 12.25 -17.43 0 5 0 41 434.559 7 ↓
Mid Mid (pH 6-8) 4.07 14.49 -64.15 1 5 1 43 435.567 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(2-fluorophenyl)methyl]-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-methyl- N-[[5-[(2-fluorophenyl)methyl]-1…

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) 2.59 10.28 -13.29 0 5 0 41 392.478 5 ↓
Mid Mid (pH 6-8) 2.59 12.44 -57.79 1 5 1 43 393.486 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[ethyl-[[1-(4-fluorophenyl)-5-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin- (2R)-1-[ethyl-[[1-(4-fluoropheny…

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) 4.55 11.61 -38.93 2 5 1 46 481.611 11 ↓
Lo Low (pH 4.5-6) 4.55 13.88 -107.87 3 5 2 47 482.619 11 ↓

Analogs

35887320
35887320

Draw Identity 99% 90% 80% 70%

Popular Name: 3-tert-butyl-1-ethyl-1-[[1-(4-fluorophenyl)-5-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c 3-tert-butyl-1-ethyl-1-[[1-(4-fl…

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) 5.16 12.34 -10.77 1 6 0 53 481.591 7 ↓
Mid Mid (pH 6-8) 5.16 14.53 -35.94 2 6 1 55 482.599 7 ↓

Analogs

35887320
35887320

Draw Identity 99% 90% 80% 70%

Popular Name: 3-tert-butyl-1-[[1-(4-fluorophenyl)-5-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin 3-tert-butyl-1-[[1-(4-fluorophen…

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) 4.78 11.29 -16.31 1 6 0 53 467.564 6 ↓
Mid Mid (pH 6-8) 4.78 13.47 -57.83 2 6 1 55 468.572 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-allyl-1-[[5-[(3-fluorophenyl)methyl]-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-1 3-allyl-1-[[5-[(3-fluorophenyl)m…

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) 4.77 12.69 -18.52 1 6 0 53 461.585 8 ↓
Mid Mid (pH 6-8) 4.77 14.95 -65.65 2 6 1 55 462.593 8 ↓

Parameters Provided:

ring.id = 240059
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 = 240059 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=240059&filter.purchasability=annotated

Embed Link to Results