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

50662817

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2,5-dimethylpyrrol-1-yl)-1-methyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]pyrazole-4-carboxamide 5-(2,5-dimethylpyrrol-1-yl)-1-me…

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)	0.52	5.18	-12.09	2	7	0	81	313.361	5	↓ MOL2 SDF SMILES Flexibase

36971631

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-3-hydroxy-2-[(1-methyl-5-pyrrol-1-yl-pyrazole-4-carbonyl)amino]butanoic (2S,3S)-3-hydroxy-2-[(1-methyl-5…

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)	-2.18	3.43	-61.43	2	8	-1	112	291.287	5	↓ MOL2 SDF SMILES Flexibase

36971633

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-3-hydroxy-2-[(1-methyl-5-pyrrol-1-yl-pyrazole-4-carbonyl)amino]butanoic (2S,3R)-3-hydroxy-2-[(1-methyl-5…

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)	-2.18	3.57	-59.43	2	8	-1	112	291.287	5	↓ MOL2 SDF SMILES Flexibase

36971635

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-3-hydroxy-2-[(1-methyl-5-pyrrol-1-yl-pyrazole-4-carbonyl)amino]butanoic (2R,3S)-3-hydroxy-2-[(1-methyl-5…

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)	-2.18	3.62	-59.77	2	8	-1	112	291.287	5	↓ MOL2 SDF SMILES Flexibase

36971637

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-3-hydroxy-2-[(1-methyl-5-pyrrol-1-yl-pyrazole-4-carbonyl)amino]butanoic (2R,3R)-3-hydroxy-2-[(1-methyl-5…

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)	-2.18	4.04	-61.7	2	8	-1	112	291.287	5	↓ MOL2 SDF SMILES Flexibase

36973396

Analogs

44714418

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1-methyl-5-pyrrol-1-yl-pyrazole-4-carbonyl)amino]butanoic 4-[(1-methyl-5-pyrrol-1-yl-pyraz…

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)	0.10	6.28	-48.83	1	7	-1	92	275.288	6	↓ MOL2 SDF SMILES Flexibase

36974978

Analogs

37564706
37860447
37860808
37994266
35220298

Draw Identity 99% 90% 80% 70%

Popular Name: 2-{N-methyl-1-[1-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]formamido}acetic acid 2-{N-methyl-1-[1-methyl-5-(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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.58	6.86	-56.77	0	7	-1	83	261.261	4	↓ MOL2 SDF SMILES Flexibase

58343858

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-cyanopropyl]-5-(2,5-dimethylpyrrol-1-yl)-N,1-dimethyl-pyrazole-4-carboxamide N-[(2R)-2-cyanopropyl]-5-(2,5-di…

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)	1.06	8.75	-14.57	0	6	0	67	299.378	4	↓ MOL2 SDF SMILES Flexibase

58343859

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-cyanopropyl]-5-(2,5-dimethylpyrrol-1-yl)-N,1-dimethyl-pyrazole-4-carboxamide N-[(2S)-2-cyanopropyl]-5-(2,5-di…

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)	1.06	8.72	-13.62	0	6	0	67	299.378	4	↓ MOL2 SDF SMILES Flexibase

69055058

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1-methyl-5-pyrrol-1-yl-pyrazole-4-carbonyl)amino]oxyacetic 2-[(1-methyl-5-pyrrol-1-yl-pyraz…

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)	-0.48	6.24	-55.56	1	8	-1	101	263.233	5	↓ MOL2 SDF SMILES Flexibase

69464423

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyanomethyl)-5-(2,5-dimethylpyrrol-1-yl)-N,1-dimethyl-pyrazole-4-carboxamide N-(cyanomethyl)-5-(2,5-dimethylp…

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)	0.31	7.53	-16.12	0	6	0	67	271.324	3	↓ MOL2 SDF SMILES Flexibase

69568783

Analogs

43075902
44863261

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-diethyl-1-methyl-5-pyrrol-1-yl-pyrazole-4-carboxamide N,N-diethyl-1-methyl-5-pyrrol-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)	0.84	7.64	-10.73	0	5	0	43	246.314	4	↓ MOL2 SDF SMILES Flexibase

55470696

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-5-pyrrol-1-yl-pyrazole-4-carboxamide N-[2-(2-hydroxyethoxy)ethyl]-1-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)	-0.43	1.76	-13.63	2	7	0	81	278.312	7	↓ MOL2 SDF SMILES Flexibase

65591982

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-cyanopropyl]-5-(2,5-dimethylpyrrol-1-yl)-N-ethyl-1-methyl-pyrazole-4-carboxamide N-[(2R)-2-cyanopropyl]-5-(2,5-di…

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)	1.44	9.7	-13.35	0	6	0	67	313.405	5	↓ MOL2 SDF SMILES Flexibase

65591984

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-cyanopropyl]-5-(2,5-dimethylpyrrol-1-yl)-N-ethyl-1-methyl-pyrazole-4-carboxamide N-[(2S)-2-cyanopropyl]-5-(2,5-di…

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)	1.44	9.67	-14.33	0	6	0	67	313.405	5	↓ MOL2 SDF SMILES Flexibase

56133829

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2,5-dimethylpyrrol-1-yl)-1-methyl-N-[3-oxo-3-(propylamino)propyl]pyrazole-4-carboxamide 5-(2,5-dimethylpyrrol-1-yl)-1-me…

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)	1.01	6.07	-20.57	2	7	0	81	331.42	7	↓ MOL2 SDF SMILES Flexibase

70194572

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,1-dimethyl-5-pyrrol-1-yl-pyrazole-4-carboxamide N,1-dimethyl-5-pyrrol-1-yl-pyraz…

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)	0.31	3.97	-10.79	1	5	0	52	204.233	2	↓ MOL2 SDF SMILES Flexibase

70198074

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(1-methyl-5-pyrrol-1-yl-pyrazole-4-carbonyl)amino]pentanoic 5-[(1-methyl-5-pyrrol-1-yl-pyraz…

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)	0.60	7.06	-52.96	1	7	-1	92	289.315	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.60	5.08	-16.49	2	7	0	89	290.323	7	↓ MOL2 SDF SMILES Flexibase

70310125

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-[(1-methyl-5-pyrrol-1-yl-pyrazole-4-carbonyl)amino]pentanoic (4S)-4-[(1-methyl-5-pyrrol-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.43	7.29	-48.58	1	7	-1	92	289.315	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.43	5.31	-13.03	2	7	0	89	290.323	6	↓ MOL2 SDF SMILES Flexibase

70310126

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-[(1-methyl-5-pyrrol-1-yl-pyrazole-4-carbonyl)amino]pentanoic (4R)-4-[(1-methyl-5-pyrrol-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.43	7.29	-48.77	1	7	-1	92	289.315	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.43	5.31	-13.17	2	7	0	89	290.323	6	↓ MOL2 SDF SMILES Flexibase

48793173

Analogs

36793323

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-ethoxyethyl)-1-methyl-5-pyrrol-1-yl-pyrazole-4-carboxamide N-(2-ethoxyethyl)-1-methyl-5-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.67	4.87	-10.53	1	6	0	61	262.313	6	↓ MOL2 SDF SMILES Flexibase

48928017

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2,5-dimethylpyrrol-1-yl)-N-ethyl-1-methyl-pyrazole-4-carboxamide 5-(2,5-dimethylpyrrol-1-yl)-N-et…

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)	1.13	6.19	-11.4	1	5	0	52	246.314	3	↓ MOL2 SDF SMILES Flexibase

48950568

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-3-[(1-methyl-5-pyrrol-1-yl-pyrazole-4-carbonyl)amino]urea 1-methyl-3-[(1-methyl-5-pyrrol-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)	-0.28	2.33	-15.98	3	8	0	93	262.273	3	↓ MOL2 SDF SMILES Flexibase

49280221

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-bromoallyl)-5-(2,5-dimethylpyrrol-1-yl)-1-methyl-pyrazole-4-carboxamide N-(2-bromoallyl)-5-(2,5-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.87	7.35	-10.14	1	5	0	52	337.221	4	↓ MOL2 SDF SMILES Flexibase

49280792

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-bromoallyl)-1-methyl-5-pyrrol-1-yl-pyrazole-4-carboxamide N-(2-bromoallyl)-1-methyl-5-pyrr…

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)	1.42	5.97	-9.2	1	5	0	52	309.167	4	↓ MOL2 SDF SMILES Flexibase

49417661

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-isopropylsulfonyl-1-methyl-5-pyrrol-1-yl-pyrazole-4-carboxamide N-isopropylsulfonyl-1-methyl-5-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)	0.49	2.95	-56.77	0	7	-1	92	295.344	4	↓ MOL2 SDF SMILES Flexibase

49424833

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-cyanopropyl]-N,1-dimethyl-5-pyrrol-1-yl-pyrazole-4-carboxamide N-[(2S)-2-cyanopropyl]-N,1-dimet…

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)	0.62	7.58	-13.05	0	6	0	67	271.324	4	↓ MOL2 SDF SMILES Flexibase

49424834

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-cyanopropyl]-N,1-dimethyl-5-pyrrol-1-yl-pyrazole-4-carboxamide N-[(2R)-2-cyanopropyl]-N,1-dimet…

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)	0.62	7.6	-11.95	0	6	0	67	271.324	4	↓ MOL2 SDF SMILES Flexibase

49546383

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-N-[(1R)-1-methylhexyl]-5-pyrrol-1-yl-pyrazole-4-carboxamide 1-methyl-N-[(1R)-1-methylhexyl]-…

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)	3.09	8.93	-9.87	1	5	0	52	288.395	7	↓ MOL2 SDF SMILES Flexibase

49546385

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-N-[(1S)-1-methylhexyl]-5-pyrrol-1-yl-pyrazole-4-carboxamide 1-methyl-N-[(1S)-1-methylhexyl]-…

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)	3.09	8.93	-9.83	1	5	0	52	288.395	7	↓ MOL2 SDF SMILES Flexibase

38020243

Analogs

44616942
44616945

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1-methyl-5-pyrrol-1-yl-pyrazole-4-carbonyl)-propyl-amino]acetic 2-[(1-methyl-5-pyrrol-1-yl-pyraz…

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)	-0.70	8.69	-53.56	0	7	-1	83	289.315	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 15791
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 = 15791 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=15791&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": "15791"        

    });
</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