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

53333756

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-propylphenoxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone 2-(4-propylphenoxy)-1-(1,2,5-tri…

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)	3.80	11.52	-10.8	0	3	0	31	285.387	6	↓ MOL2 SDF SMILES Flexibase

53333781

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(1-methylpyrrol-3-yl)-2-(4-propylphenoxy)ethanone 1-(1-methylpyrrol-3-yl)-2-(4-pro…

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)	3.36	10.64	-11.32	0	3	0	31	257.333	6	↓ MOL2 SDF SMILES Flexibase

20897092

Analogs

20897095

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-bromo-4-chloro-phenoxy)-1-[1-[(1R)-2-methoxy-1-methyl-ethyl]-2,5-dimethyl-pyrrol-3-yl]ethanone 2-(2-bromo-4-chloro-phenoxy)-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)	4.26	10.74	-11.38	0	4	0	40	414.727	7	↓ MOL2 SDF SMILES Flexibase

20897095

Analogs

20897092

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-bromo-4-chloro-phenoxy)-1-[1-[(1S)-2-methoxy-1-methyl-ethyl]-2,5-dimethyl-pyrrol-3-yl]ethanone 2-(2-bromo-4-chloro-phenoxy)-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)	4.26	10.72	-11.33	0	4	0	40	414.727	7	↓ MOL2 SDF SMILES Flexibase

13410057

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethoxy]benzoic 2-[2-(1-allyl-2,5-dimethyl-pyrro…

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	10.83	-73.13	0	5	-1	71	312.345	7	↓ MOL2 SDF SMILES Flexibase

13410112

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[1-[(1R)-2-methoxy-1-methyl-ethyl]-2,5-dimethyl-pyrrol-3-yl]-2-oxo-ethoxy]benzoic 2-[2-[1-[(1R)-2-methoxy-1-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)	2.79	9.65	-72.68	0	6	-1	81	344.387	8	↓ MOL2 SDF SMILES Flexibase

13410114

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[1-[(1S)-2-methoxy-1-methyl-ethyl]-2,5-dimethyl-pyrrol-3-yl]-2-oxo-ethoxy]benzoic 2-[2-[1-[(1S)-2-methoxy-1-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)	2.79	9.64	-72.61	0	6	-1	81	344.387	8	↓ MOL2 SDF SMILES Flexibase

13410125

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]benzoic 2-[2-oxo-2-(1,2,5-trimethylpyrro…

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)	2.44	9.41	-73.42	0	5	-1	71	286.307	5	↓ MOL2 SDF SMILES Flexibase

13410639

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(1-isopentyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethoxy]benzoic 2-[2-(1-isopentyl-2,5-dimethyl-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)	4.09	12.33	-72.5	0	5	-1	71	342.415	8	↓ MOL2 SDF SMILES Flexibase

13410659

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(2,5-dimethyl-1-propyl-pyrrol-3-yl)-2-oxo-ethoxy]benzoic 2-[2-(2,5-dimethyl-1-propyl-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)	3.32	11.04	-72.74	0	5	-1	71	314.361	7	↓ MOL2 SDF SMILES Flexibase

13410821

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[1-(3-methoxypropyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxo-ethoxy]benzoic 2-[2-[1-(3-methoxypropyl)-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)	2.70	10.12	-74.81	0	6	-1	81	344.387	9	↓ MOL2 SDF SMILES Flexibase

13410891

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxo-ethoxy]benzoic 2-[2-[2,5-dimethyl-1-(2,2,2-trif…

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)	3.37	10.53	-74.12	0	5	-1	71	354.304	7	↓ MOL2 SDF SMILES Flexibase

13411133

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(1-ethyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethoxy]benzoic 2-[2-(1-ethyl-2,5-dimethyl-pyrro…

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)	2.82	10.29	-73.19	0	5	-1	71	300.334	6	↓ MOL2 SDF SMILES Flexibase

13411163

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(1-isopropyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethoxy]benzoic 2-[2-(1-isopropyl-2,5-dimethyl-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)	3.18	10.58	-73.16	0	5	-1	71	314.361	6	↓ MOL2 SDF SMILES Flexibase

13412649

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[1-(2-methoxyethyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxo-ethoxy]benzoic 4-[2-[1-(2-methoxyethyl)-2,5-dim…

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)	2.39	8.84	-54.95	0	6	-1	81	330.36	8	↓ MOL2 SDF SMILES Flexibase

13412672

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethoxy]benzoic 4-[2-(1-allyl-2,5-dimethyl-pyrro…

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)	3.05	10.36	-55.11	0	5	-1	71	312.345	7	↓ MOL2 SDF SMILES Flexibase

13412703

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[1-[(1R)-2-methoxy-1-methyl-ethyl]-2,5-dimethyl-pyrrol-3-yl]-2-oxo-ethoxy]benzoic 4-[2-[1-[(1R)-2-methoxy-1-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)	2.75	9.17	-54.72	0	6	-1	81	344.387	8	↓ MOL2 SDF SMILES Flexibase

13412706

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[1-[(1S)-2-methoxy-1-methyl-ethyl]-2,5-dimethyl-pyrrol-3-yl]-2-oxo-ethoxy]benzoic 4-[2-[1-[(1S)-2-methoxy-1-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)	2.75	9.15	-54.79	0	6	-1	81	344.387	8	↓ MOL2 SDF SMILES Flexibase

13412714

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]benzoic 4-[2-oxo-2-(1,2,5-trimethylpyrro…

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)	2.41	8.92	-55.65	0	5	-1	71	286.307	5	↓ MOL2 SDF SMILES Flexibase

13412947

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-(1-isopentyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethoxy]benzoic 4-[2-(1-isopentyl-2,5-dimethyl-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)	4.06	11.84	-54.73	0	5	-1	71	342.415	8	↓ MOL2 SDF SMILES Flexibase

13412960

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-(2,5-dimethyl-1-propyl-pyrrol-3-yl)-2-oxo-ethoxy]benzoic 4-[2-(2,5-dimethyl-1-propyl-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)	3.29	10.55	-55	0	5	-1	71	314.361	7	↓ MOL2 SDF SMILES Flexibase

13413312

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-(1-ethyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethoxy]benzoic 4-[2-(1-ethyl-2,5-dimethyl-pyrro…

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)	2.78	9.8	-55.32	0	5	-1	71	300.334	6	↓ MOL2 SDF SMILES Flexibase

13413342

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-(1-isopropyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethoxy]benzoic 4-[2-(1-isopropyl-2,5-dimethyl-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)	3.15	10.07	-55.03	0	5	-1	71	314.361	6	↓ MOL2 SDF SMILES Flexibase

13418685

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[1-(3-methoxypropyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxo-ethoxy]benzoic 4-[2-[1-(3-methoxypropyl)-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)	2.66	9.63	-56.95	0	6	-1	81	344.387	9	↓ MOL2 SDF SMILES Flexibase

13418687

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxo-ethoxy]benzoic 4-[2-[2,5-dimethyl-1-(2,2,2-trif…

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	10.04	-56.86	0	5	-1	71	354.304	7	↓ MOL2 SDF SMILES Flexibase

13418881

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[1-(2-methoxyethyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxo-ethoxy]benzoic 3-[2-[1-(2-methoxyethyl)-2,5-dim…

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)	2.37	8.83	-61.7	0	6	-1	81	330.36	8	↓ MOL2 SDF SMILES Flexibase

13418889

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethoxy]benzoic 3-[2-(1-allyl-2,5-dimethyl-pyrro…

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)	3.03	10.34	-61.72	0	5	-1	71	312.345	7	↓ MOL2 SDF SMILES Flexibase

13418898

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[1-[(1R)-2-methoxy-1-methyl-ethyl]-2,5-dimethyl-pyrrol-3-yl]-2-oxo-ethoxy]benzoic 3-[2-[1-[(1R)-2-methoxy-1-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)	2.73	9.16	-61.78	0	6	-1	81	344.387	8	↓ MOL2 SDF SMILES Flexibase

13418899

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[1-[(1S)-2-methoxy-1-methyl-ethyl]-2,5-dimethyl-pyrrol-3-yl]-2-oxo-ethoxy]benzoic 3-[2-[1-[(1S)-2-methoxy-1-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)	2.73	9.16	-61.13	0	6	-1	81	344.387	8	↓ MOL2 SDF SMILES Flexibase

13418902

Analogs

43476109

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]benzoic 3-[2-oxo-2-(1,2,5-trimethylpyrro…

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)	2.38	8.91	-62.42	0	5	-1	71	286.307	5	↓ MOL2 SDF SMILES Flexibase

13419028

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(1-isopentyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethoxy]benzoic 3-[2-(1-isopentyl-2,5-dimethyl-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)	4.04	11.83	-61.5	0	5	-1	71	342.415	8	↓ MOL2 SDF SMILES Flexibase

13419031

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(2,5-dimethyl-1-propyl-pyrrol-3-yl)-2-oxo-ethoxy]benzoic 3-[2-(2,5-dimethyl-1-propyl-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)	3.26	10.54	-61.63	0	5	-1	71	314.361	7	↓ MOL2 SDF SMILES Flexibase

13419067

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[1-(3-methoxypropyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxo-ethoxy]benzoic 3-[2-[1-(3-methoxypropyl)-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)	2.64	9.61	-63.7	0	6	-1	81	344.387	9	↓ MOL2 SDF SMILES Flexibase

13419086

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxo-ethoxy]benzoic 3-[2-[2,5-dimethyl-1-(2,2,2-trif…

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)	3.31	10.03	-63.65	0	5	-1	71	354.304	7	↓ MOL2 SDF SMILES Flexibase

13419154

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(1-ethyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethoxy]benzoic 3-[2-(1-ethyl-2,5-dimethyl-pyrro…

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)	2.76	9.79	-62.01	0	5	-1	71	300.334	6	↓ MOL2 SDF SMILES Flexibase

13419164

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(1-isopropyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethoxy]benzoic 3-[2-(1-isopropyl-2,5-dimethyl-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)	3.12	10.07	-61.87	0	5	-1	71	314.361	6	↓ MOL2 SDF SMILES Flexibase

13419847

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methoxy-4-[2-[1-(2-methoxyethyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxo-ethoxy]benzoic 3-methoxy-4-[2-[1-(2-methoxyethy…

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)	1.98	8.6	-56.08	0	7	-1	90	360.386	9	↓ MOL2 SDF SMILES Flexibase

13419854

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethoxy]-3-methoxy-benzoic 4-[2-(1-allyl-2,5-dimethyl-pyrro…

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)	2.64	10.1	-56.4	0	6	-1	81	342.371	8	↓ MOL2 SDF SMILES Flexibase

13419870

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methoxy-4-[2-[1-[(1R)-2-methoxy-1-methyl-ethyl]-2,5-dimethyl-pyrrol-3-yl]-2-oxo-ethoxy]benzoic 3-methoxy-4-[2-[1-[(1R)-2-methox…

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)	2.34	8.92	-56.01	0	7	-1	90	374.413	9	↓ MOL2 SDF SMILES Flexibase

13419871

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methoxy-4-[2-[1-[(1S)-2-methoxy-1-methyl-ethyl]-2,5-dimethyl-pyrrol-3-yl]-2-oxo-ethoxy]benzoic 3-methoxy-4-[2-[1-[(1S)-2-methox…

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)	2.34	8.9	-55.99	0	7	-1	90	374.413	9	↓ MOL2 SDF SMILES Flexibase

13419874

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methoxy-4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]benzoic 3-methoxy-4-[2-oxo-2-(1,2,5-trim…

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)	2.00	8.67	-56.9	0	6	-1	81	316.333	6	↓ MOL2 SDF SMILES Flexibase

13420024

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-(1-isopentyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethoxy]-3-methoxy-benzoic 4-[2-(1-isopentyl-2,5-dimethyl-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)	3.65	11.6	-56.01	0	6	-1	81	372.441	9	↓ MOL2 SDF SMILES Flexibase

13420029

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-(2,5-dimethyl-1-propyl-pyrrol-3-yl)-2-oxo-ethoxy]-3-methoxy-benzoic 4-[2-(2,5-dimethyl-1-propyl-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)	2.88	10.31	-56.15	0	6	-1	81	344.387	8	↓ MOL2 SDF SMILES Flexibase

13420080

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methoxy-4-[2-[1-(3-methoxypropyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxo-ethoxy]benzoic 3-methoxy-4-[2-[1-(3-methoxyprop…

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)	2.25	9.38	-58.19	0	7	-1	90	374.413	10	↓ MOL2 SDF SMILES Flexibase

13420099

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxo-ethoxy]-3-methoxy-benzoic 4-[2-[2,5-dimethyl-1-(2,2,2-trif…

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)	2.92	9.79	-58.06	0	6	-1	81	384.33	8	↓ MOL2 SDF SMILES Flexibase

13420185

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-(1-ethyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethoxy]-3-methoxy-benzoic 4-[2-(1-ethyl-2,5-dimethyl-pyrro…

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)	2.37	9.55	-56.56	0	6	-1	81	330.36	7	↓ MOL2 SDF SMILES Flexibase

13420195

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-(1-isopropyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethoxy]-3-methoxy-benzoic 4-[2-(1-isopropyl-2,5-dimethyl-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)	2.74	9.83	-56.43	0	6	-1	81	344.387	7	↓ MOL2 SDF SMILES Flexibase

13420626

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[1-(2-methoxyethyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxo-ethoxy]benzoic 2-[2-[1-(2-methoxyethyl)-2,5-dim…

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)	2.42	9.33	-72.44	0	6	-1	81	330.36	8	↓ MOL2 SDF SMILES Flexibase

13420990

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[2-[1-(2-methoxyethyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxo-ethoxy]phenyl]acetic 2-[4-[2-[1-(2-methoxyethyl)-2,5-…

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)	1.91	9.63	-53.6	0	6	-1	81	344.387	9	↓ MOL2 SDF SMILES Flexibase

13420999

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[2-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethoxy]phenyl]acetic 2-[4-[2-(1-allyl-2,5-dimethyl-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)	2.57	11.12	-53.92	0	5	-1	71	326.372	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 27431
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 = 27431 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=27431&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": "27431"        

    });
</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