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Quick Search ZINC ID or SMILES

Synonyms (0)
Vendors (0)
Annotations (6)
Representations (1)
Notes (0)
Targets (4)
Clustered (2)
Reactome (4)
Rings (0)
Analogs (6)

ZINC13761869

13761869

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since	Heavy atoms	Benign functionality
June 25^th, 2008	27	Yes

Popular Name: 4-[2-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide 4-[2-(4-methoxyphenyl)-5-(triflu…

Find On: PubMed — Wikipedia — Google

SMILES:

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

None

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.22	3.94	-13.34	2	6	0	87	397.378	5	↓ MOL2 SDF SMILES Flexibase

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PGH1-1-E	Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic	Eukaryotes	1	0.47	Binding ≤ 10μM
PGH2-4-E	Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic	Eukaryotes	7	0.42	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PGH1_HUMAN	P23219	Cyclooxygenase-1, Human	1	0.47	Binding ≤ 1μM
PGH2_HUMAN	P35354	Cyclooxygenase-2, Human	6.7	0.42	Binding ≤ 1μM
PGH1_HUMAN	P23219	Cyclooxygenase-1, Human	1	0.47	Binding ≤ 10μM
PGH2_HUMAN	P35354	Cyclooxygenase-2, Human	6.7	0.42	Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description	Species
COX reactions	Homo sapiens (PGH1_HUMAN)
Nicotinamide salvaging	Homo sapiens (PGH2_HUMAN)
Synthesis of 15-eicosatetraenoic acid derivatives	Homo sapiens (PGH2_HUMAN)
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)	Homo sapiens (PGH1_HUMAN)

Analogs ( Draw Identity 99% 90% 80% 70% )

Zinc Item 34527328

Zinc Item 34527328

Analogs

3814702

Popular Name: 4-[5-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide 4-[5-[4-(trifluoromethoxy)phenyl…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.13	4.44	-11.98	2	6	0	87	451.348	6	↓ MOL2 SDF SMILES Flexibase

More about ZINC34527328

Zinc Item 34580443

Zinc Item 34580443

Analogs

40421477
28004474

Popular Name: 1-(4-fluoro-3-methoxy-phenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole 1-(4-fluoro-3-methoxy-phenyl)-5-…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.70	6.6	-14.76	0	5	0	61	414.38	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC34580443

Zinc Item 34580446

Zinc Item 34580446

Analogs

40421477
13761869

Popular Name: 2-methoxy-5-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline 2-methoxy-5-[5-(4-methylsulfonyl…

Find On: PubMed — Wikipedia — Google

Vendors

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.02	4.51	-14.53	2	6	0	87	411.405	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC34580446

Zinc Item 1541887

Zinc Item 1541887

Analogs

3814702
3814703
13761869
28004474
28883699

Popular Name: 5-(4-mesylphenyl)-4-(4-methoxyphenyl)-1-phenyl-3-(trifluoromethyl)pyrazole 5-(4-mesylphenyl)-4-(4-methoxyph…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.12	0.99	-15.98	0	5	0	61	472.488	6	↓ MOL2 SDF SMILES Flexibase

More about ZINC01541887

Zinc Item 598647

Zinc Item 598647

Analogs

13761869
28004474

Popular Name: 3-(difluoromethyl)-1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-pyrazole 3-(difluoromethyl)-1-(4-methoxyp…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.04	-0.22	-17.37	0	5	0	61	378.4	5	↓ MOL2 SDF SMILES Flexibase

More about ZINC00598647

Zinc Item 3959408

Zinc Item 3959408

Analogs

13761869
29405735
29405793
29407860
29409162

Popular Name: N-[[4-[5-(difluoromethyl)-2-(4-methoxyphenyl)-pyrazol-3-yl]phenyl]methyl]methanesulfonamide N-[[4-[5-(difluoromethyl)-2-(4-m…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.10	-2.08	-18.41	1	6	0	73	407.442	7	↓ MOL2 SDF SMILES Flexibase

More about ZINC03959408

Synonyms (0)
Vendors (0)
Annotations (6)
Representations (1)
Notes (0)
Targets (4)
Clustered (2)
Reactome (4)
Rings (0)
Analogs (6)