ZINC 12

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)	1.69	6.12	-10.31	0	2	0	20	209.314	2	↓ MOL2 SDF SMILES Flexibase

62912713

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-(thiophene-3-carbonyl)pyrrolidine-3-carboxylic (3S)-3-methyl-1-(thiophene-3-car…

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	5.45	-44.65	0	4	-1	60	238.288	2	↓ MOL2 SDF SMILES Flexibase

62912714

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-(thiophene-3-carbonyl)pyrrolidine-3-carboxylic (3R)-3-methyl-1-(thiophene-3-car…

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	5.56	-49.46	0	4	-1	60	238.288	2	↓ MOL2 SDF SMILES Flexibase

62913131

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(5-bromothiophene-3-carbonyl)-3-methyl-pyrrolidine-3-carboxylic (3S)-1-(5-bromothiophene-3-carbo…

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	6.17	-41.51	0	4	-1	60	317.184	2	↓ MOL2 SDF SMILES Flexibase

62913132

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(5-bromothiophene-3-carbonyl)-3-methyl-pyrrolidine-3-carboxylic (3R)-1-(5-bromothiophene-3-carbo…

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	6.29	-46.63	0	4	-1	60	317.184	2	↓ MOL2 SDF SMILES Flexibase

62913827

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(2,5-dimethylthiophene-3-carbonyl)-3-methyl-pyrrolidine-3-carboxylic (3R)-1-(2,5-dimethylthiophene-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)	0.93	7.07	-52.91	0	4	-1	60	266.342	2	↓ MOL2 SDF SMILES Flexibase

62913828

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(2,5-dimethylthiophene-3-carbonyl)-3-methyl-pyrrolidine-3-carboxylic (3S)-1-(2,5-dimethylthiophene-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)	0.93	7.14	-49.74	0	4	-1	60	266.342	2	↓ MOL2 SDF SMILES Flexibase

62914067

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-(5-nitrothiophene-3-carbonyl)pyrrolidine-3-carboxylic (3S)-3-methyl-1-(5-nitrothiophen…

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)	0.57	6.39	-41.2	0	7	-1	106	283.285	3	↓ MOL2 SDF SMILES Flexibase

62914068

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-(5-nitrothiophene-3-carbonyl)pyrrolidine-3-carboxylic (3R)-3-methyl-1-(5-nitrothiophen…

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)	0.57	6.5	-46.83	0	7	-1	106	283.285	3	↓ MOL2 SDF SMILES Flexibase

62914320

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-1-(thiophene-3-carbonyl)pyrrolidine-3-carboxylic (3S)-3-ethyl-1-(thiophene-3-carb…

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)	0.82	6.01	-44.41	0	4	-1	60	252.315	3	↓ MOL2 SDF SMILES Flexibase

62914321

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-(thiophene-3-carbonyl)pyrrolidine-3-carboxylic (3R)-3-ethyl-1-(thiophene-3-carb…

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)	0.82	6.05	-49	0	4	-1	60	252.315	3	↓ MOL2 SDF SMILES Flexibase

62914668

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(5-bromothiophene-3-carbonyl)-3-ethyl-pyrrolidine-3-carboxylic (3S)-1-(5-bromothiophene-3-carbo…

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)	1.75	6.74	-41.33	0	4	-1	60	331.211	3	↓ MOL2 SDF SMILES Flexibase

62914669

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(5-bromothiophene-3-carbonyl)-3-ethyl-pyrrolidine-3-carboxylic (3R)-1-(5-bromothiophene-3-carbo…

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)	1.75	6.78	-46.04	0	4	-1	60	331.211	3	↓ MOL2 SDF SMILES Flexibase

62915480

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(2,5-dimethylthiophene-3-carbonyl)-3-ethyl-pyrrolidine-3-carboxylic (3S)-1-(2,5-dimethylthiophene-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)	1.26	7.62	-44.86	0	4	-1	60	280.369	3	↓ MOL2 SDF SMILES Flexibase

62915481

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(2,5-dimethylthiophene-3-carbonyl)-3-ethyl-pyrrolidine-3-carboxylic (3R)-1-(2,5-dimethylthiophene-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)	1.26	7.67	-49.65	0	4	-1	60	280.369	3	↓ MOL2 SDF SMILES Flexibase

62916557

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-1-(5-nitrothiophene-3-carbonyl)pyrrolidine-3-carboxylic (3S)-3-ethyl-1-(5-nitrothiophene…

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)	0.90	6.96	-41.4	0	7	-1	106	297.312	4	↓ MOL2 SDF SMILES Flexibase

62916558

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-(5-nitrothiophene-3-carbonyl)pyrrolidine-3-carboxylic (3R)-3-ethyl-1-(5-nitrothiophene…

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)	0.90	7	-46.2	0	7	-1	106	297.312	4	↓ MOL2 SDF SMILES Flexibase

62919434

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-propyl-1-(thiophene-3-carbonyl)pyrrolidine-3-carboxylic (3S)-3-propyl-1-(thiophene-3-car…

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)	1.38	6.77	-44.69	0	4	-1	60	266.342	4	↓ MOL2 SDF SMILES Flexibase

62919436

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-propyl-1-(thiophene-3-carbonyl)pyrrolidine-3-carboxylic (3R)-3-propyl-1-(thiophene-3-car…

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)	1.38	6.82	-49.21	0	4	-1	60	266.342	4	↓ MOL2 SDF SMILES Flexibase

62921562

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(5-bromothiophene-3-carbonyl)-3-propyl-pyrrolidine-3-carboxylic (3S)-1-(5-bromothiophene-3-carbo…

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)	2.31	7.5	-41.53	0	4	-1	60	345.238	4	↓ MOL2 SDF SMILES Flexibase

62921564

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(5-bromothiophene-3-carbonyl)-3-propyl-pyrrolidine-3-carboxylic (3R)-1-(5-bromothiophene-3-carbo…

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)	2.31	7.55	-46.25	0	4	-1	60	345.238	4	↓ MOL2 SDF SMILES Flexibase

62923155

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(2,5-dimethylthiophene-3-carbonyl)-3-propyl-pyrrolidine-3-carboxylic (3S)-1-(2,5-dimethylthiophene-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)	1.82	8.38	-45.21	0	4	-1	60	294.396	4	↓ MOL2 SDF SMILES Flexibase

62923157

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(2,5-dimethylthiophene-3-carbonyl)-3-propyl-pyrrolidine-3-carboxylic (3R)-1-(2,5-dimethylthiophene-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)	1.82	8.43	-49.98	0	4	-1	60	294.396	4	↓ MOL2 SDF SMILES Flexibase

62923411

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(5-nitrothiophene-3-carbonyl)-3-propyl-pyrrolidine-3-carboxylic (3S)-1-(5-nitrothiophene-3-carbo…

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)	1.46	7.71	-41.55	0	7	-1	106	311.339	5	↓ MOL2 SDF SMILES Flexibase

62923413

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(5-nitrothiophene-3-carbonyl)-3-propyl-pyrrolidine-3-carboxylic (3R)-1-(5-nitrothiophene-3-carbo…

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)	1.46	7.76	-46.29	0	7	-1	106	311.339	5	↓ MOL2 SDF SMILES Flexibase

55036343

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)	1.05	4.11	-16.52	2	7	0	96	368.455	5	↓ MOL2 SDF SMILES Flexibase

67491151

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-amino-1-(4-ethyl-5-methyl-thiophene-3-carbonyl)-N-isopropyl-pyrrolidine-2-carboxamide (2S,4R)-4-amino-1-(4-ethyl-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)	0.32	4.11	-68.26	4	5	1	77	324.47	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.32	3.81	-16.01	3	5	0	75	323.462	4	↓ MOL2 SDF SMILES Flexibase

41827125

Analogs

41827127

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(thiophene-3-carbonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (2R)-1-(thiophene-3-carbonyl)-N-…

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)	0.91	4.16	-16.15	1	4	0	49	306.309	4	↓ MOL2 SDF SMILES Flexibase

41827127

Analogs

41827125

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(thiophene-3-carbonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (2S)-1-(thiophene-3-carbonyl)-N-…

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)	0.91	4.43	-17.26	1	4	0	49	306.309	4	↓ MOL2 SDF SMILES Flexibase

67740518

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-1-(5-acetylthiophene-3-carbonyl)-4-amino-N,N-diethyl-pyrrolidine-2-carboxamide (2S,4R)-1-(5-acetylthiophene-3-c…

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	4.48	-86.51	3	6	1	85	338.453	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.28	4.14	-25.96	2	6	0	84	337.445	5	↓ MOL2 SDF SMILES Flexibase

67934456

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-amino-1-(4-ethyl-5-methyl-thiophene-3-carbonyl)-N-isopropyl-pyrrolidine-2-carboxamide (2S,4S)-4-amino-1-(4-ethyl-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)	0.32	4.95	-70.8	4	5	1	77	324.47	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.32	4.65	-17.02	3	5	0	75	323.462	4	↓ MOL2 SDF SMILES Flexibase

42144232

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-1-(thiophene-3-carbonyl)pyrrolidin-2-yl]acetic 2-[(2R)-1-(thiophene-3-carbonyl)…

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)	0.40	6.98	-71.42	0	4	-1	60	238.288	3	↓ MOL2 SDF SMILES Flexibase

42144233

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-1-(thiophene-3-carbonyl)pyrrolidin-2-yl]acetic 2-[(2S)-1-(thiophene-3-carbonyl)…

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)	0.40	7.17	-72.28	0	4	-1	60	238.288	3	↓ MOL2 SDF SMILES Flexibase

42145037

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-1-(2,5-dimethylthiophene-3-carbonyl)pyrrolidin-2-yl]acetic 2-[(2R)-1-(2,5-dimethylthiophene…

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	8.51	-67.94	0	4	-1	60	266.342	3	↓ MOL2 SDF SMILES Flexibase

42145038

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-1-(2,5-dimethylthiophene-3-carbonyl)pyrrolidin-2-yl]acetic 2-[(2S)-1-(2,5-dimethylthiophene…

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	7.34	-53.84	0	4	-1	60	266.342	3	↓ MOL2 SDF SMILES Flexibase

42145220

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-1-(5-bromothiophene-3-carbonyl)pyrrolidin-2-yl]acetic 2-[(2R)-1-(5-bromothiophene-3-ca…

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)	1.33	7.71	-69.3	0	4	-1	60	317.184	3	↓ MOL2 SDF SMILES Flexibase

42145221

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-1-(5-bromothiophene-3-carbonyl)pyrrolidin-2-yl]acetic 2-[(2S)-1-(5-bromothiophene-3-ca…

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)	1.33	7.9	-70.07	0	4	-1	60	317.184	3	↓ MOL2 SDF SMILES Flexibase

42433567

Analogs

42433568

Draw Identity 99% 90% 80% 70%

Popular Name: (2-(hydroxymethyl)pyrrolidin-1-yl)(thiophen-3-yl)methanone (2-(hydroxymethyl)pyrrolidin-1-y…

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)	0.25	3.49	-13.58	1	3	0	41	211.286	2	↓ MOL2 SDF SMILES Flexibase

42433568

Analogs

42433567

Draw Identity 99% 90% 80% 70%

Popular Name: (2-(hydroxymethyl)pyrrolidin-1-yl)(thiophen-3-yl)methanone (2-(hydroxymethyl)pyrrolidin-1-y…

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)	0.25	3.6	-13.08	1	3	0	41	211.286	2	↓ MOL2 SDF SMILES Flexibase

42433816

Analogs

42433817

Draw Identity 99% 90% 80% 70%

Popular Name: (5-bromo-3-thienyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (5-bromo-3-thienyl)-[(2R)-2-(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)	1.18	4.22	-12.96	1	3	0	41	290.182	2	↓ MOL2 SDF SMILES Flexibase

42433817

Analogs

42433816

Draw Identity 99% 90% 80% 70%

Popular Name: (5-bromo-3-thienyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (5-bromo-3-thienyl)-[(2S)-2-(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)	1.18	4.32	-12.48	1	3	0	41	290.182	2	↓ MOL2 SDF SMILES Flexibase

42434252

Analogs

42434253

Draw Identity 99% 90% 80% 70%

Popular Name: (2,5-dimethyl-3-thienyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (2,5-dimethyl-3-thienyl)-[(2R)-2…

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)	0.69	3.63	-8.97	1	3	0	41	239.34	2	↓ MOL2 SDF SMILES Flexibase

42434253

Analogs

42434252

Draw Identity 99% 90% 80% 70%

Popular Name: (2,5-dimethyl-3-thienyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (2,5-dimethyl-3-thienyl)-[(2S)-2…

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)	0.69	3.62	-9.07	1	3	0	41	239.34	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 10339
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 = 10339 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=10339&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": "10339"        

    });
</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