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

29145468

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(4-ethylphenyl)-N-[3-(methoxymethyl)phenyl]-5-oxo-pyrrolidine-3-carboxamide (3S)-1-(4-ethylphenyl)-N-[3-(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)	3.05	8.6	-21.18	1	5	0	59	352.434	6	↓ MOL2 SDF SMILES Flexibase

29145472

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(4-ethylphenyl)-N-[3-(methoxymethyl)phenyl]-5-oxo-pyrrolidine-3-carboxamide (3R)-1-(4-ethylphenyl)-N-[3-(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)	3.05	8.68	-20.23	1	5	0	59	352.434	6	↓ MOL2 SDF SMILES Flexibase

51482477

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(3,5-difluorophenyl)-N-[3-(hydroxymethyl)phenyl]-5-oxo-pyrrolidine-3-carboxamide (3R)-1-(3,5-difluorophenyl)-N-[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)	1.77	4.92	-15.97	2	5	0	70	346.333	4	↓ MOL2 SDF SMILES Flexibase

51482481

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(3,5-difluorophenyl)-N-[3-(hydroxymethyl)phenyl]-5-oxo-pyrrolidine-3-carboxamide (3S)-1-(3,5-difluorophenyl)-N-[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)	1.77	4.96	-20.7	2	5	0	70	346.333	4	↓ MOL2 SDF SMILES Flexibase

51482490

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(3,5-dichlorophenyl)-N-[3-(hydroxymethyl)phenyl]-5-oxo-pyrrolidine-3-carboxamide (3R)-1-(3,5-dichlorophenyl)-N-[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)	2.80	5.79	-15.32	2	5	0	70	379.243	4	↓ MOL2 SDF SMILES Flexibase

51482494

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(3,5-dichlorophenyl)-N-[3-(hydroxymethyl)phenyl]-5-oxo-pyrrolidine-3-carboxamide (3S)-1-(3,5-dichlorophenyl)-N-[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)	2.80	5.85	-19.91	2	5	0	70	379.243	4	↓ MOL2 SDF SMILES Flexibase

51482613

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(4-chlorophenyl)-N-[3-(hydroxymethyl)phenyl]-5-oxo-pyrrolidine-3-carboxamide (3R)-1-(4-chlorophenyl)-N-[3-(hy…

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)	2.19	5.29	-15.73	2	5	0	70	344.798	4	↓ MOL2 SDF SMILES Flexibase

51482614

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(4-chlorophenyl)-N-[3-(hydroxymethyl)phenyl]-5-oxo-pyrrolidine-3-carboxamide (3S)-1-(4-chlorophenyl)-N-[3-(hy…

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)	2.19	5.35	-20.43	2	5	0	70	344.798	4	↓ MOL2 SDF SMILES Flexibase

52916271

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(4-acetamidophenyl)-1-(3,5-difluorophenyl)-5-oxo-pyrrolidine-3-carboxamide (3R)-N-(4-acetamidophenyl)-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)	1.68	6.49	-20.88	2	6	0	79	373.359	4	↓ MOL2 SDF SMILES Flexibase

52916274

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(4-acetamidophenyl)-1-(3,5-difluorophenyl)-5-oxo-pyrrolidine-3-carboxamide (3S)-N-(4-acetamidophenyl)-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)	1.68	6.55	-26.83	2	6	0	79	373.359	4	↓ MOL2 SDF SMILES Flexibase

20613563

Analogs

59488460
59488461
704924

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(3-chloro-4-fluoro-phenyl)-N-(3,4-dichlorophenyl)-5-oxo-pyrrolidine-3-carboxamide (3R)-1-(3-chloro-4-fluoro-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)	4.26	9.07	-21.2	1	4	0	49	401.652	3	↓ MOL2 SDF SMILES Flexibase

20613566

Analogs

20613567
20613608
20613609
20613620
20613621

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(3-chloro-4-fluoro-phenyl)-5-oxo-N-phenyl-pyrrolidine-3-carboxamide (3S)-1-(3-chloro-4-fluoro-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)	2.97	8.01	-16.35	1	4	0	49	332.762	3	↓ MOL2 SDF SMILES Flexibase

20613567

Analogs

20613608
20613609
20613620
20613621
20613705

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(3-chloro-4-fluoro-phenyl)-5-oxo-N-phenyl-pyrrolidine-3-carboxamide (3R)-1-(3-chloro-4-fluoro-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)	2.97	8	-14.33	1	4	0	49	332.762	3	↓ MOL2 SDF SMILES Flexibase

20613568

Analogs

20613569
829989
829990

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(4-bromophenyl)-1-(3-chloro-4-fluoro-phenyl)-5-oxo-pyrrolidine-3-carboxamide (3S)-N-(4-bromophenyl)-1-(3-chlo…

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)	3.78	8.64	-17.13	1	4	0	49	411.658	3	↓ MOL2 SDF SMILES Flexibase

20613569

Analogs

20613568
829989

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(4-bromophenyl)-1-(3-chloro-4-fluoro-phenyl)-5-oxo-pyrrolidine-3-carboxamide (3R)-N-(4-bromophenyl)-1-(3-chlo…

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)	3.78	8.62	-21.82	1	4	0	49	411.658	3	↓ MOL2 SDF SMILES Flexibase

20613570

Analogs

20613571

Draw Identity 99% 90% 80% 70%

Popular Name: dimethyl 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)	3.24	9.39	-25.88	1	8	0	102	448.834	7	↓ MOL2 SDF SMILES Flexibase

20613571

Analogs

20613570

Draw Identity 99% 90% 80% 70%

Popular Name: dimethyl 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)	3.24	9.3	-20.4	1	8	0	102	448.834	7	↓ MOL2 SDF SMILES Flexibase

20613572

Analogs

20613573
1112780

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(3-chloro-4-fluoro-phenyl)-N-(2,3-dimethylphenyl)-5-oxo-pyrrolidine-3-carboxamide (3S)-1-(3-chloro-4-fluoro-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)	3.77	9.53	-14.49	1	4	0	49	360.816	3	↓ MOL2 SDF SMILES Flexibase

20613573

Analogs

20613572
1112780

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(3-chloro-4-fluoro-phenyl)-N-(2,3-dimethylphenyl)-5-oxo-pyrrolidine-3-carboxamide (3R)-1-(3-chloro-4-fluoro-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)	3.77	9.5	-14.35	1	4	0	49	360.816	3	↓ MOL2 SDF SMILES Flexibase

20613574

Analogs

20613575

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(3-chloro-4-fluoro-phenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (3S)-1-(3-chloro-4-fluoro-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)	3.85	9.02	-14.37	1	4	0	49	400.759	4	↓ MOL2 SDF SMILES Flexibase

20613575

Analogs

20613574

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(3-chloro-4-fluoro-phenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (3R)-1-(3-chloro-4-fluoro-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)	3.85	9.09	-22.13	1	4	0	49	400.759	4	↓ MOL2 SDF SMILES Flexibase

20613576

Analogs

20613577
20613578
20613579

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(3-chloro-4-fluoro-phenyl)-5-oxo-N-(4-sec-butylphenyl)pyrrolidine-3-carboxamide (3S)-1-(3-chloro-4-fluoro-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)	4.83	10.61	-21.24	1	4	0	49	388.87	5	↓ MOL2 SDF SMILES Flexibase

20613577

Analogs

20613578
20613579
20613576

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(3-chloro-4-fluoro-phenyl)-5-oxo-N-(4-sec-butylphenyl)pyrrolidine-3-carboxamide (3S)-1-(3-chloro-4-fluoro-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)	4.83	10.61	-21.39	1	4	0	49	388.87	5	↓ MOL2 SDF SMILES Flexibase

20613578

Analogs

20613579
20613576
20613577

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(3-chloro-4-fluoro-phenyl)-5-oxo-N-(4-sec-butylphenyl)pyrrolidine-3-carboxamide (3R)-1-(3-chloro-4-fluoro-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)	4.83	10.59	-21	1	4	0	49	388.87	5	↓ MOL2 SDF SMILES Flexibase

20613579

Analogs

20613576
20613577
20613578

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(3-chloro-4-fluoro-phenyl)-5-oxo-N-(4-sec-butylphenyl)pyrrolidine-3-carboxamide (3R)-1-(3-chloro-4-fluoro-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)	4.83	10.59	-21.04	1	4	0	49	388.87	5	↓ MOL2 SDF SMILES Flexibase

20613582

Analogs

20613583
8816062
12374537

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(3-chloro-4-fluoro-phenyl)-5-oxo-N-(2,4,5-trichlorophenyl)pyrrolidine-3-carboxamide (3S)-1-(3-chloro-4-fluoro-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)	4.86	9.59	-12.66	1	4	0	49	436.097	3	↓ MOL2 SDF SMILES Flexibase

20613583

Analogs

20613582
8816062
12374537

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(3-chloro-4-fluoro-phenyl)-5-oxo-N-(2,4,5-trichlorophenyl)pyrrolidine-3-carboxamide (3R)-1-(3-chloro-4-fluoro-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)	4.86	9.68	-16.01	1	4	0	49	436.097	3	↓ MOL2 SDF SMILES Flexibase

20613586

Analogs

20613587
4502960

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(3-chloro-4-fluoro-phenyl)-N-(4-methoxyphenyl)-5-oxo-pyrrolidine-3-carboxamide (3S)-1-(3-chloro-4-fluoro-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)	3.03	7.33	-22.59	1	5	0	59	362.788	4	↓ MOL2 SDF SMILES Flexibase

20613587

Analogs

4502960

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(3-chloro-4-fluoro-phenyl)-N-(4-methoxyphenyl)-5-oxo-pyrrolidine-3-carboxamide (3R)-1-(3-chloro-4-fluoro-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)	3.03	7.31	-16.33	1	5	0	59	362.788	4	↓ MOL2 SDF SMILES Flexibase

20613590

Analogs

20613591

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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)	3.52	9.58	-27.21	1	6	0	76	404.825	6	↓ MOL2 SDF SMILES Flexibase

20613591

Analogs

20613590

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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)	3.52	9.58	-24.66	1	6	0	76	404.825	6	↓ MOL2 SDF SMILES Flexibase

20613596

Analogs

20613597
20613721
20613722
4835030
4835031

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(3-chloro-4-fluoro-phenyl)-N-(2,5-dichlorophenyl)-5-oxo-pyrrolidine-3-carboxamide (3S)-1-(3-chloro-4-fluoro-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)	4.26	9.16	-19.12	1	4	0	49	401.652	3	↓ MOL2 SDF SMILES Flexibase

20613597

Analogs

20613721
20613722
4835030
4835031

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(3-chloro-4-fluoro-phenyl)-N-(2,5-dichlorophenyl)-5-oxo-pyrrolidine-3-carboxamide (3R)-1-(3-chloro-4-fluoro-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)	4.26	9.23	-15.95	1	4	0	49	401.652	3	↓ MOL2 SDF SMILES Flexibase

20613600

Analogs

20613601

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(3-chloro-4-fluoro-phenyl)-N-(3-fluorophenyl)-5-oxo-pyrrolidine-3-carboxamide (3S)-1-(3-chloro-4-fluoro-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)	3.11	8.09	-17.44	1	4	0	49	350.752	3	↓ MOL2 SDF SMILES Flexibase

20613601

Analogs

20613600

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(3-chloro-4-fluoro-phenyl)-N-(3-fluorophenyl)-5-oxo-pyrrolidine-3-carboxamide (3R)-1-(3-chloro-4-fluoro-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)	3.11	8.16	-17.31	1	4	0	49	350.752	3	↓ MOL2 SDF SMILES Flexibase

20613602

Analogs

20613603
8265154
8265159

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(3-chloro-4-fluoro-phenyl)-N-(3,4-dimethylphenyl)-5-oxo-pyrrolidine-3-carboxamide (3S)-1-(3-chloro-4-fluoro-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)	3.80	9.35	-14.43	1	4	0	49	360.816	3	↓ MOL2 SDF SMILES Flexibase

20613603

Analogs

8265154
8265159
20613602

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(3-chloro-4-fluoro-phenyl)-N-(3,4-dimethylphenyl)-5-oxo-pyrrolidine-3-carboxamide (3R)-1-(3-chloro-4-fluoro-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)	3.80	9.32	-16.4	1	4	0	49	360.816	3	↓ MOL2 SDF SMILES Flexibase

20613604

Analogs

20613605
4513003

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(3-chloro-4-fluoro-phenyl)-N-(4-ethoxyphenyl)-5-oxo-pyrrolidine-3-carboxamide (3S)-1-(3-chloro-4-fluoro-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)	3.41	8.26	-22.46	1	5	0	59	376.815	5	↓ MOL2 SDF SMILES Flexibase

20613605

Analogs

4513003

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(3-chloro-4-fluoro-phenyl)-N-(4-ethoxyphenyl)-5-oxo-pyrrolidine-3-carboxamide (3R)-1-(3-chloro-4-fluoro-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)	3.41	8.24	-22.22	1	5	0	59	376.815	5	↓ MOL2 SDF SMILES Flexibase

20613606

Analogs

20613607
39918026
39918027
39918032
39918033

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(3-chloro-4-fluoro-phenyl)-N-(2-methyl-4-nitro-phenyl)-5-oxo-pyrrolidine-3-carboxamide (3S)-1-(3-chloro-4-fluoro-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)	3.31	9.49	-20.44	1	7	0	95	391.786	4	↓ MOL2 SDF SMILES Flexibase

20613607

Analogs

39918044
39918045
20613606

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(3-chloro-4-fluoro-phenyl)-N-(2-methyl-4-nitro-phenyl)-5-oxo-pyrrolidine-3-carboxamide (3R)-1-(3-chloro-4-fluoro-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)	3.31	9.47	-22.56	1	7	0	95	391.786	4	↓ MOL2 SDF SMILES Flexibase

20613608

Analogs

20613609
20613620
20613621
20613705
20613706

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(3-chloro-4-fluoro-phenyl)-N-methyl-5-oxo-N-phenyl-pyrrolidine-3-carboxamide (3S)-1-(3-chloro-4-fluoro-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)	3.22	9.37	-12.72	0	4	0	41	346.789	3	↓ MOL2 SDF SMILES Flexibase

20613609

Analogs

20613620
20613621
20613705
20613706
20613729

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(3-chloro-4-fluoro-phenyl)-N-methyl-5-oxo-N-phenyl-pyrrolidine-3-carboxamide (3R)-1-(3-chloro-4-fluoro-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)	3.22	9.59	-14.6	0	4	0	41	346.789	3	↓ MOL2 SDF SMILES Flexibase

20613614

Analogs

20613615
20613767
20613768
21347331
21347337

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(3-chloro-4-fluoro-phenyl)-N-ethyl-N-(o-tolyl)-5-oxo-pyrrolidine-3-carboxamide (3S)-1-(3-chloro-4-fluoro-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)	4.00	11.48	-11.95	0	4	0	41	374.843	4	↓ MOL2 SDF SMILES Flexibase

20613615

Analogs

20613767
20613768
21347331
21347337
20613614

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(3-chloro-4-fluoro-phenyl)-N-ethyl-N-(o-tolyl)-5-oxo-pyrrolidine-3-carboxamide (3R)-1-(3-chloro-4-fluoro-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)	4.00	11.11	-16.29	0	4	0	41	374.843	4	↓ MOL2 SDF SMILES Flexibase

20613618

Analogs

20613619
969358

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(3-chloro-4-fluoro-phenyl)-N-(3,5-dichlorophenyl)-5-oxo-pyrrolidine-3-carboxamide (3S)-1-(3-chloro-4-fluoro-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)	4.26	9.11	-20.95	1	4	0	49	401.652	3	↓ MOL2 SDF SMILES Flexibase

20613619

Analogs

20613618
969358

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(3-chloro-4-fluoro-phenyl)-N-(3,5-dichlorophenyl)-5-oxo-pyrrolidine-3-carboxamide (3R)-1-(3-chloro-4-fluoro-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)	4.26	9.02	-21.68	1	4	0	49	401.652	3	↓ MOL2 SDF SMILES Flexibase

20613620

Analogs

20613621
20613705
20613706
20613729
20613730

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(3-chloro-4-fluoro-phenyl)-N-(4-fluorophenyl)-5-oxo-pyrrolidine-3-carboxamide (3S)-1-(3-chloro-4-fluoro-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)	3.14	8.08	-17.86	1	4	0	49	350.752	3	↓ MOL2 SDF SMILES Flexibase

20613621

Analogs

20613705
20613706
20613729
20613730
20613749

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(3-chloro-4-fluoro-phenyl)-N-(4-fluorophenyl)-5-oxo-pyrrolidine-3-carboxamide (3R)-1-(3-chloro-4-fluoro-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)	3.14	8.06	-22.55	1	4	0	49	350.752	3	↓ MOL2 SDF SMILES Flexibase

20613622

Analogs

20613623

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(3-chloro-4-fluoro-phenyl)-N-(2-isopropylphenyl)-5-oxo-pyrrolidine-3-carboxamide (3S)-1-(3-chloro-4-fluoro-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)	3.96	10.14	-13.44	1	4	0	49	374.843	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 5513
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 = 5513 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=5513&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": "5513"        

    });
</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