ZINC 12

User Information

Not Authenticated — sign in

Active cart: Temporary Cart (0 items)

Navigation

About
- ZINC
- BCIRC
- Irwin Lab
- Shoichet Lab
- UCSF
- Acknowledgements
- Facts
- Usage
Search
- By:
- Text
- Structure
- Properties
- Catalogs
- ZINC
- Targets
- Rings
- Combination
Subsets
- By:
- Catalog
- Property
- Target
- Ring
- Cart
Help
- Introduction
- FAQ
- Scripting/API
- Quick Search
- Problems
- Filtering
- History
Social
- ZINC Fans
- Decoy Club
- DOCK Fans
- Facebook
- Twitter
- Blog
- Linkedin
Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

17971933

Analogs

683622
8951893

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 4-[4-(3,4-dimethoxybenzylidene)-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]benzoate ethyl 4-[4-(3,4-dimethoxybenzyli…

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.96	10.53	-13.6	0	7	0	80	448.397	8	↓ MOL2 SDF SMILES Flexibase

36143498

Analogs

36250247
36022954

Draw Identity 99% 90% 80% 70%

Popular Name: (4E)-2-(3,4-dimethylphenyl)-4-[(4-hydroxy-3-methoxy-5-nitro-phenyl)methylene]-5-methyl-pyrazol-3-one (4E)-2-(3,4-dimethylphenyl)-4-[(…

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.35	8.61	-16.21	1	8	0	110	381.388	4	↓ MOL2 SDF SMILES Flexibase

20244030

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4E)-4-[(4-butoxyphenyl)methylene]-5-methyl-2-phenyl-pyrazol-3-one (4E)-4-[(4-butoxyphenyl)methylen…

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.35	10.78	-12.44	0	4	0	44	334.419	6	↓ MOL2 SDF SMILES Flexibase

12403924

Analogs

12411789
13563467
15938860
40113263
186990

Draw Identity 99% 90% 80% 70%

Notice: Undefined index: field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 244

Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245

Popular Name:

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.96	2.1	-16.13	0	4	0	38	305.381	3	↓ MOL2 SDF SMILES Flexibase

23017461

Analogs

4601900

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.93	10.32	-22.02	0	9	0	116	395.371	7	↓ MOL2 SDF SMILES Flexibase

13404291

Analogs

39715104

Draw Identity 99% 90% 80% 70%

Popular Name: (4Z)-4-[(2-hydroxyphenyl)methylene]-5-methyl-2-phenyl-pyrazol-3-one (4Z)-4-[(2-hydroxyphenyl)methyle…

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.80	6.52	-13.18	1	4	0	55	278.311	2	↓ MOL2 SDF SMILES Flexibase

13424263

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4Z)-4-[(2-chlorophenyl)methylene]-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one (4Z)-4-[(2-chlorophenyl)methylen…

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.57	10.38	-10.93	0	3	0	35	364.754	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.57	10.75	-10.1	0	3	0	35	364.754	3	↓ MOL2 SDF SMILES Flexibase

13425389

Analogs

36612278
36612292
36612305
36612316
36612667

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4Z)-4-[[4-(carboxymethyloxy)-3-ethoxy-phenyl]methylene]-3-methyl-5-oxo-pyrazol-1-yl]benzoic 4-[(4Z)-4-[[4-(carboxymethyloxy)…

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.03	9.57	-123.97	0	9	-2	134	422.393	8	↓ MOL2 SDF SMILES Flexibase

13426453

Analogs

4199577

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-bromophenyl)-4-(2,4-dimethoxybenzylidene)-5-methyl-2,4-dihydro-3H-pyrazol-3-one 2-(4-bromophenyl)-4-(2,4-dimetho…

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.71	8.6	-11.73	0	5	0	53	401.26	4	↓ MOL2 SDF SMILES Flexibase

13426470

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-{4-[3-methoxy-4-(2-propynyloxy)benzylidene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl}benzoic acid 4-{4-[3-methoxy-4-(2-propynyloxy…

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.57	9.63	-66.61	0	7	-1	93	389.387	6	↓ MOL2 SDF SMILES Flexibase

13426989

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(Z)-[1-(3,4-dichlorophenyl)-3-methyl-5-oxo-pyrazol-4-ylidene]methyl]-2-methoxy-phenoxy]acetic 2-[4-[(Z)-[1-(3,4-dichlorophenyl…

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.24	10.86	-60.98	0	7	-1	93	434.255	6	↓ MOL2 SDF SMILES Flexibase

14010130

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.51	10.86	-19.05	0	6	0	70	429.27	6	↓ MOL2 SDF SMILES Flexibase

14010241

Analogs

5718486
4544568

Draw Identity 99% 90% 80% 70%

Popular Name: (4Z)-4-[(3-chloro-4-ethoxy-5-methoxy-phenyl)methylene]-5-methyl-2-phenyl-pyrazol-3-one (4Z)-4-[(3-chloro-4-ethoxy-5-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.68	10.11	-18.59	0	5	0	53	370.836	5	↓ MOL2 SDF SMILES Flexibase

14011375

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4Z)-4-[(3-bromo-4-prop-2-ynoxy-phenyl)methylene]-5-methyl-2-phenyl-pyrazol-3-one (4Z)-4-[(3-bromo-4-prop-2-ynoxy-…

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.81	10.75	-15.93	0	4	0	44	395.256	4	↓ MOL2 SDF SMILES Flexibase

14011382

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4Z)-4-[(3-bromo-5-chloro-4-hydroxy-phenyl)methylene]-5-methyl-2-phenyl-pyrazol-3-one (4Z)-4-[(3-bromo-5-chloro-4-hydr…

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.98	7.68	-16.53	1	4	0	55	391.652	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.98	8.08	-35.64	0	4	-1	58	390.644	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.98	8.45	-50.13	0	4	-1	58	390.644	2	↓ MOL2 SDF SMILES Flexibase

14011431

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4Z)-4-[(3-fluorophenyl)methylene]-5-methyl-2-phenyl-pyrazol-3-one (4Z)-4-[(3-fluorophenyl)methylen…

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.99	9.38	-13.5	0	3	0	35	280.302	2	↓ MOL2 SDF SMILES Flexibase

14011437

Analogs

32193815
5746871
6501759

Draw Identity 99% 90% 80% 70%

Popular Name: (4Z)-4-[(4-tert-butylphenyl)methylene]-5-methyl-2-phenyl-pyrazol-3-one (4Z)-4-[(4-tert-butylphenyl)meth…

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.56	11.63	-14.53	0	3	0	35	318.42	3	↓ MOL2 SDF SMILES Flexibase

14011443

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4Z)-4-[(2-chloro-4,5-dimethoxy-phenyl)methylene]-5-methyl-2-phenyl-pyrazol-3-one (4Z)-4-[(2-chloro-4,5-dimethoxy-…

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.11	8.98	-13.91	0	5	0	53	356.809	4	↓ MOL2 SDF SMILES Flexibase

14011446

Analogs

1205985

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(Z)-(3-methyl-5-oxo-1-phenyl-pyrazol-4-ylidene)methyl]phenoxy]acetic 2-[4-[(Z)-(3-methyl-5-oxo-1-phen…

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.16	10.18	-60.32	0	6	-1	84	335.339	5	↓ MOL2 SDF SMILES Flexibase

14011449

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-[(Z)-(3-methyl-5-oxo-1-phenyl-pyrazol-4-ylidene)methyl]phenoxy]propanoic (2R)-2-[4-[(Z)-(3-methyl-5-oxo-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.52	9.88	-61.23	0	6	-1	84	349.366	5	↓ MOL2 SDF SMILES Flexibase

14011452

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-[(Z)-(3-methyl-5-oxo-1-phenyl-pyrazol-4-ylidene)methyl]phenoxy]propanoic (2S)-2-[4-[(Z)-(3-methyl-5-oxo-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.52	9.86	-62.81	0	6	-1	84	349.366	5	↓ MOL2 SDF SMILES Flexibase

4736599

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4,5-dimethoxy-2-methyl-phenyl)methylene]-5-methyl-2-phenyl-pyrazol-3-one 4-[(4,5-dimethoxy-2-methyl-pheny…

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.88	2.8	-18.74	0	5	0	53	336.391	4	↓ MOL2 SDF SMILES Flexibase

5197870

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-[(2,5-dimethoxyphenyl)methylene]-3-methyl-5-oxo-pyrazol-1-yl]benzoic 4-[4-[(2,5-dimethoxyphenyl)methy…

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.81	1.8	-64.28	0	7	-1	93	365.365	5	↓ MOL2 SDF SMILES Flexibase

5200357

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[(3-chloro-5-ethoxy-4-hydroxy-phenyl)methylene]-3-methyl-5-oxo-pyrazol-1-yl]benzoic 3-[4-[(3-chloro-5-ethoxy-4-hydro…

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.50	0.06	-66.19	1	7	-1	104	399.81	5	↓ MOL2 SDF SMILES Flexibase

5200361

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-[(4-methoxyphenyl)methylene]-3-methyl-5-oxo-pyrazol-1-yl]benzenesulfonamide 4-[4-[(4-methoxyphenyl)methylene…

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.60	-4.09	-21.03	2	7	0	104	371.418	4	↓ MOL2 SDF SMILES Flexibase

5200365

Analogs

5073364

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-[(3,4-dimethoxyphenyl)methylene]-3-methyl-5-oxo-pyrazol-1-yl]benzenesulfonamide 4-[4-[(3,4-dimethoxyphenyl)methy…

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.20	-3.75	-22.75	2	8	0	113	401.444	5	↓ MOL2 SDF SMILES Flexibase

15938690

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(Z)-[3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrazol-4-ylidene]methyl]phenoxy]acetonitrile 2-[2-[(Z)-[3-methyl-5-oxo-1-[3-(…

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.73	10.37	-17.32	0	5	0	68	385.345	5	↓ MOL2 SDF SMILES Flexibase

15938703

Analogs

20072307
3983437

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-bromophenyl)-4-(4-hydroxy-3-methoxybenzylidene)-5-methyl-2,4-dihydro-3H-pyrazol-3-one 2-(4-bromophenyl)-4-(4-hydroxy-3…

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.00	7.11	-15.04	1	5	0	64	387.233	3	↓ MOL2 SDF SMILES Flexibase

15938705

Analogs

4150979
13119090

Draw Identity 99% 90% 80% 70%

Popular Name: (4Z)-2-(4-bromophenyl)-4-[(4-hydroxy-3,5-dimethoxy-phenyl)methylene]-5-methyl-pyrazol-3-one (4Z)-2-(4-bromophenyl)-4-[(4-hyd…

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.02	7.01	-17.77	1	6	0	74	417.259	4	↓ MOL2 SDF SMILES Flexibase

15938856

Analogs

27531524
682834

Draw Identity 99% 90% 80% 70%

Popular Name: (4Z)-4-[(3,4-diethoxyphenyl)methylene]-5-methyl-2-phenyl-pyrazol-3-one (4Z)-4-[(3,4-diethoxyphenyl)meth…

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.25	10.38	-17.16	0	5	0	53	350.418	6	↓ MOL2 SDF SMILES Flexibase

15938860

Analogs

186990

Draw Identity 99% 90% 80% 70%

Popular Name: (4Z)-4-[[4-(ethyl-methyl-amino)phenyl]methylene]-5-methyl-2-phenyl-pyrazol-3-one (4Z)-4-[[4-(ethyl-methyl-amino)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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.33	10.67	-15.83	0	4	0	38	319.408	4	↓ MOL2 SDF SMILES Flexibase

64539068

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4Z)-2-(3-bromophenyl)-5-(trifluoromethyl)-4-[(2,3,4-trimethoxyphenyl)methylene]pyrazol-3-one (4Z)-2-(3-bromophenyl)-5-(triflu…

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.59	9.59	-8.46	0	6	0	63	485.256	6	↓ MOL2 SDF SMILES Flexibase

54962304

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(tert-butyl)-4-((2-hydroxy-3-methoxyphenyl)methylene)-1-phenyl-2-pyrazolin-5-one 3-(tert-butyl)-4-((2-hydroxy-3-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.12	8.1	-12.03	1	5	0	64	350.418	4	↓ MOL2 SDF SMILES Flexibase

55087841

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(tert-butyl)-4-((5-bromo-2-methoxyphenyl)methylene)-1-phenyl-2-pyrazolin-5-one 3-(tert-butyl)-4-((5-bromo-2-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.37	10.87	-12.65	0	4	0	44	413.315	4	↓ MOL2 SDF SMILES Flexibase

55451973

Analogs

39715104

Draw Identity 99% 90% 80% 70%

Popular Name: (4Z)-2-(3-chloro-4-methyl-phenyl)-4-[(2-hydroxyphenyl)methylene]-5-methyl-pyrazol-3-one (4Z)-2-(3-chloro-4-methyl-phenyl…

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.06	7.63	-15.58	1	4	0	55	326.783	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.06	8.4	-45.58	0	4	-1	58	325.775	2	↓ MOL2 SDF SMILES Flexibase

55501570

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4Z)-4-[(3-ethoxy-4-prop-2-ynoxy-phenyl)methylene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic 3-[(4Z)-4-[(3-ethoxy-4-prop-2-yn…

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.05	11.89	-58.55	0	7	-1	93	457.384	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 40661
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 = 40661 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=40661&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "40661"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations