UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-[[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine N-benzyl-N-[[3-(2,4-dimethoxyphe…

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) 4.60 10.5 -41.86 2 5 1 52 380.512 10 ↓

Analogs

18250001
18250001

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-1-[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]-N-methyl-methanamine N-benzyl-1-[3-(3,4-dimethylpheny…

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) 3.95 1.23 -40.3 2 3 1 33 306.433 5 ↓

Analogs

12530340
12530340

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-methoxyphenyl)-N-[[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]methanamine 1-(4-methoxyphenyl)-N-[[3-(4-met…

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) 2.99 6.96 -52.35 3 5 1 64 324.404 7 ↓
Hi High (pH 8-9.5) 2.99 6.37 -10.53 2 5 0 59 323.396 7 ↓

Analogs

12433555
12433555

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[2-(trifluoromethyl)phenyl]-N-[[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl]methana N-methyl-1-[2-(trifluoromethyl)p…

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) 3.60 8.99 -13.97 1 6 0 60 435.446 9 ↓
Lo Low (pH 4.5-6) 3.60 9.93 -45.08 2 6 1 61 436.454 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]methanamine 1-[3-(3,4-dimethylphenyl)-1H-pyr…

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) 4.69 8.99 -8.35 2 3 0 41 377.385 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[[[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]methyl]phenyl]-3-isopropyl-urea 1-[4-[[[3-(4-fluorophenyl)-1H-py…

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) 3.22 7.4 -55.6 5 6 1 86 382.463 7 ↓
Hi High (pH 8-9.5) 3.22 7.05 -15.22 4 6 0 82 381.455 7 ↓
Hi High (pH 8-9.5) 3.22 7.01 -12.34 4 6 0 82 381.455 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-phenyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]ethanamine (1R)-1-phenyl-N-[(3-phenyl-1H-py…

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) 3.44 8.73 -42.51 3 3 1 45 278.379 5 ↓
Hi High (pH 8-9.5) 3.44 8.56 -4.81 2 3 0 41 277.371 5 ↓

Parameters Provided:

ring.id = 51830
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 = 51830 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=51830&filter.purchasability=annotated

Embed Link to Results