UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylamino]-2-oxo-ethyl]pyrazole-3-carboxylic 1-[2-[3-[5-methyl-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) 1.00 4.61 -77.22 1 8 -1 105 358.3 8 ↓

Analogs

2781954
2781954
2782001
2782001
2782002
2782002
2782280
2782280
2782281
2782281

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-bromo-3-(difluoromethyl)-5-methyl-pyrazol-1-yl]-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl (2R)-2-[4-bromo-3-(difluoromethy…

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) 3.90 2.26 -20.55 1 6 0 64 506.701 8 ↓

Analogs

2782001
2782001
2782002
2782002
2782280
2782280
2782281
2782281
2793769
2793769

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-bromo-3-(difluoromethyl)-5-methyl-pyrazol-1-yl]-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl (2S)-2-[4-bromo-3-(difluoromethy…

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) 3.90 7.96 -20.01 1 6 0 65 506.701 8 ↓

Analogs

2782002
2782002
2782280
2782280
2782281
2782281
2793769
2793769
2781953
2781953

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-bromo-3-(difluoromethyl)-5-methyl-pyrazol-1-yl]-N-[3-(4-chloro-3,5-dimethyl-pyrazol-1-yl)p (2R)-2-[4-bromo-3-(difluoromethy…

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 7.63 -18.79 1 6 0 65 452.731 7 ↓

Analogs

2782280
2782280
2782281
2782281
2793769
2793769
2781953
2781953
2781954
2781954

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-bromo-3-(difluoromethyl)-5-methyl-pyrazol-1-yl]-N-[3-(4-chloro-3,5-dimethyl-pyrazol-1-yl)p (2S)-2-[4-bromo-3-(difluoromethy…

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 7.63 -18.43 1 6 0 65 452.731 7 ↓

Analogs

2782060
2782060

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[3-(4-bromo-3,5-dimethyl-pyrazol-1-yl)propyl]-2-[4-chloro-3-(difluoromethyl)-5-methyl-pyrazol (2R)-N-[3-(4-bromo-3,5-dimethyl-…

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 7.63 -18.85 1 6 0 65 452.731 7 ↓

Analogs

2782059
2782059

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[3-(4-bromo-3,5-dimethyl-pyrazol-1-yl)propyl]-2-[4-chloro-3-(difluoromethyl)-5-methyl-pyrazol (2S)-N-[3-(4-bromo-3,5-dimethyl-…

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 7.63 -18.43 1 6 0 65 452.731 7 ↓

Analogs

2785535
2785535

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(4-nitropyrazol-1-yl)propionamide (2R)-N-[3-(3,5-dimethylpyrazol-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) 0.53 0.36 -19.15 1 9 0 110 320.353 7 ↓

Analogs

2785534
2785534

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(4-nitropyrazol-1-yl)propionamide (2S)-N-[3-(3,5-dimethylpyrazol-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) 0.53 5.74 -18.52 1 9 0 111 320.353 7 ↓

Analogs

20028547
20028547
20028548
20028548
28573226
28573226
28573332
28573332
2781578
2781578

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-bromo-3-methyl-pyrazol-1-yl)-N-[3-(3-methylpyrazol-1-yl)propyl]propionamide (2R)-2-(4-bromo-3-methyl-pyrazol…

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) 1.38 5.74 -15.38 1 6 0 65 354.252 6 ↓

Analogs

20028547
20028547
20028548
20028548
28573226
28573226
28573332
28573332
2781578
2781578

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4-bromo-3-methyl-pyrazol-1-yl)-N-[3-(3-methylpyrazol-1-yl)propyl]propionamide (2S)-2-(4-bromo-3-methyl-pyrazol…

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) 1.38 5.73 -15.8 1 6 0 65 354.252 6 ↓

Analogs

28573226
28573226
28573271
28573271
28573272
28573272
28573332
28573332
47305811
47305811

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-bromo-3-methyl-pyrazol-1-yl)-N-[3-(4-chloro-3,5-dimethyl-pyrazol-1-yl)propyl]acetamide 2-(4-bromo-3-methyl-pyrazol-1-yl…

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) 1.85 6.22 -18.04 1 6 0 65 388.697 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-(4-bromopyrazol-1-yl)propyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide N-[3-(4-bromopyrazol-1-yl)propyl…

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) 1.93 5.51 -17.11 1 6 0 65 394.195 7 ↓

Parameters Provided:

ring.id = 72603
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 = 72603 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=72603&filter.purchasability=annotated

Embed Link to Results