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

61703907

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-hydroxypyrrolidin-1-yl]-(2-methyl-1H-indol-3-yl)methanone [(3S)-3-hydroxypyrrolidin-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)	0.76	3.12	-13.77	2	4	0	56	244.294	1	↓ MOL2 SDF SMILES Flexibase

61703908

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-hydroxypyrrolidin-1-yl]-(2-methyl-1H-indol-3-yl)methanone [(3R)-3-hydroxypyrrolidin-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)	0.76	3.12	-13.9	2	4	0	56	244.294	1	↓ MOL2 SDF SMILES Flexibase

36974144

Analogs

19432352

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(5,6-dibromo-1H-indole-3-carbonyl)pyrrolidine-2-carboxylic (2R)-1-(5,6-dibromo-1H-indole-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)	0.76	7.64	-66.08	1	5	-1	76	415.061	2	↓ MOL2 SDF SMILES Flexibase

36974146

Analogs

19432352

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(5,6-dibromo-1H-indole-3-carbonyl)pyrrolidine-2-carboxylic (2S)-1-(5,6-dibromo-1H-indole-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)	0.76	7.99	-66.16	1	5	-1	76	415.061	2	↓ MOL2 SDF SMILES Flexibase

62832231

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-amino-1H-indol-3-yl)-pyrrolidin-1-yl-methanone (5-amino-1H-indol-3-yl)-pyrrolid…

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)	0.51	3.46	-17.01	3	4	0	62	229.283	1	↓ MOL2 SDF SMILES Flexibase

62832415

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(5-amino-1H-indole-3-carbonyl)pyrrolidine-2-carboxamide (2R)-1-(5-amino-1H-indole-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)	-0.21	0.82	-24.45	5	6	0	105	272.308	2	↓ MOL2 SDF SMILES Flexibase

62832416

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(5-amino-1H-indole-3-carbonyl)pyrrolidine-2-carboxamide (2S)-1-(5-amino-1H-indole-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)	-0.21	1.6	-27.21	5	6	0	105	272.308	2	↓ MOL2 SDF SMILES Flexibase

62832486

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)	0.36	4.63	-23.14	3	6	0	88	287.319	3	↓ MOL2 SDF SMILES Flexibase

62832487

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)	0.36	4.91	-23.42	3	6	0	88	287.319	3	↓ MOL2 SDF SMILES Flexibase

62832616

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-amino-1H-indol-3-yl)-[(2R)-2-methylpyrrolidin-1-yl]methanone (5-amino-1H-indol-3-yl)-[(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)	0.84	4.17	-17.01	3	4	0	62	243.31	1	↓ MOL2 SDF SMILES Flexibase

62832617

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-amino-1H-indol-3-yl)-[(2S)-2-methylpyrrolidin-1-yl]methanone (5-amino-1H-indol-3-yl)-[(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)	0.84	4.17	-16.74	3	4	0	62	243.31	1	↓ MOL2 SDF SMILES Flexibase

62832618

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-amino-1H-indol-3-yl)-[(2R)-2-ethylpyrrolidin-1-yl]methanone (5-amino-1H-indol-3-yl)-[(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)	1.38	4.86	-14.93	3	4	0	62	257.337	2	↓ MOL2 SDF SMILES Flexibase

62832619

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-amino-1H-indol-3-yl)-[(2S)-2-ethylpyrrolidin-1-yl]methanone (5-amino-1H-indol-3-yl)-[(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)	1.38	4.86	-15.09	3	4	0	62	257.337	2	↓ MOL2 SDF SMILES Flexibase

62832707

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(5-amino-1H-indole-3-carbonyl)-N-methyl-pyrrolidine-2-carboxamide (2S)-1-(5-amino-1H-indole-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)	-0.40	2.26	-26.29	4	6	0	91	286.335	2	↓ MOL2 SDF SMILES Flexibase

62832708

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(5-amino-1H-indole-3-carbonyl)-N-methyl-pyrrolidine-2-carboxamide (2R)-1-(5-amino-1H-indole-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)	-0.40	3.09	-27.61	4	6	0	91	286.335	2	↓ MOL2 SDF SMILES Flexibase

62832755

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-amino-1H-indol-3-yl)-[(3R)-3-methylpyrrolidin-1-yl]methanone (5-amino-1H-indol-3-yl)-[(3R)-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)	0.98	4.06	-16.84	3	4	0	62	243.31	1	↓ MOL2 SDF SMILES Flexibase

62832756

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-amino-1H-indol-3-yl)-[(3S)-3-methylpyrrolidin-1-yl]methanone (5-amino-1H-indol-3-yl)-[(3S)-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)	0.98	4.07	-16.29	3	4	0	62	243.31	1	↓ MOL2 SDF SMILES Flexibase

62832956

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-amino-1H-indol-3-yl)-[(2R)-2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone (5-amino-1H-indol-3-yl)-[(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)	0.41	2.1	-19.05	4	5	0	82	287.363	4	↓ MOL2 SDF SMILES Flexibase

62832957

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-amino-1H-indol-3-yl)-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone (5-amino-1H-indol-3-yl)-[(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)	0.41	2.06	-18.86	4	5	0	82	287.363	4	↓ MOL2 SDF SMILES Flexibase

62832976

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-amino-1H-indol-3-yl)-[(2S)-2-(dimethylaminomethyl)pyrrolidin-1-yl]methanone (5-amino-1H-indol-3-yl)-[(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)	0.53	5.15	-42.25	4	5	1	67	287.387	3	↓ MOL2 SDF SMILES Flexibase

62832977

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-amino-1H-indol-3-yl)-[(2R)-2-(dimethylaminomethyl)pyrrolidin-1-yl]methanone (5-amino-1H-indol-3-yl)-[(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)	0.53	5.45	-41.93	4	5	1	67	287.387	3	↓ MOL2 SDF SMILES Flexibase

62832982

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-amino-1H-indol-3-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (5-amino-1H-indol-3-yl)-[(3S)-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)	-0.41	0.05	-17.83	4	5	0	82	245.282	1	↓ MOL2 SDF SMILES Flexibase

62832983

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-amino-1H-indol-3-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (5-amino-1H-indol-3-yl)-[(3R)-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)	-0.41	0.1	-18.81	4	5	0	82	245.282	1	↓ MOL2 SDF SMILES Flexibase

62912891

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(1H-indole-3-carbonyl)-3-methyl-pyrrolidine-3-carboxylic (3S)-1-(1H-indole-3-carbonyl)-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)	1.05	6.54	-47.25	1	5	-1	76	271.296	2	↓ MOL2 SDF SMILES Flexibase

62912892

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(1H-indole-3-carbonyl)-3-methyl-pyrrolidine-3-carboxylic (3R)-1-(1H-indole-3-carbonyl)-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)	1.05	6.65	-53.24	1	5	-1	76	271.296	2	↓ MOL2 SDF SMILES Flexibase

62913817

Analogs

Draw Identity 99% 90% 80% 70%

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

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)	1.12	8.24	-48.19	0	5	-1	65	285.323	2	↓ MOL2 SDF SMILES Flexibase

62913818

Analogs

Draw Identity 99% 90% 80% 70%

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

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)	1.12	8.34	-54.43	0	5	-1	65	285.323	2	↓ MOL2 SDF SMILES Flexibase

62913917

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-(2-methyl-1H-indole-3-carbonyl)pyrrolidine-3-carboxylic (3R)-3-methyl-1-(2-methyl-1H-ind…

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)	1.27	7.44	-53.98	1	5	-1	76	285.323	2	↓ MOL2 SDF SMILES Flexibase

62913918

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-(2-methyl-1H-indole-3-carbonyl)pyrrolidine-3-carboxylic (3S)-3-methyl-1-(2-methyl-1H-ind…

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)	1.27	7.52	-62.46	1	5	-1	76	285.323	2	↓ MOL2 SDF SMILES Flexibase

62914468

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-1-(1H-indole-3-carbonyl)pyrrolidine-3-carboxylic (3S)-3-ethyl-1-(1H-indole-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)	1.38	7.12	-47.37	1	5	-1	76	285.323	3	↓ MOL2 SDF SMILES Flexibase

62914469

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-(1H-indole-3-carbonyl)pyrrolidine-3-carboxylic (3R)-3-ethyl-1-(1H-indole-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)	1.38	7.16	-52.74	1	5	-1	76	285.323	3	↓ MOL2 SDF SMILES Flexibase

62964323

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6-amino-1H-indol-3-yl)-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone (6-amino-1H-indol-3-yl)-[(3R)-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)	0.26	4.56	-49.8	4	5	1	67	273.36	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.26	2.16	-15.56	3	5	0	65	272.352	2	↓ MOL2 SDF SMILES Flexibase

62964324

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6-amino-1H-indol-3-yl)-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone (6-amino-1H-indol-3-yl)-[(3S)-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)	0.26	4.56	-49.81	4	5	1	67	273.36	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.26	2.14	-15.56	3	5	0	65	272.352	2	↓ MOL2 SDF SMILES Flexibase

62964353

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-amino-1H-indol-3-yl)-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone (5-amino-1H-indol-3-yl)-[(3R)-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)	0.26	4.55	-50.84	4	5	1	67	273.36	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.26	2.16	-17.07	3	5	0	65	272.352	2	↓ MOL2 SDF SMILES Flexibase

62964354

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-amino-1H-indol-3-yl)-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone (5-amino-1H-indol-3-yl)-[(3S)-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)	0.26	4.55	-50.86	4	5	1	67	273.36	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.26	2.14	-17.04	3	5	0	65	272.352	2	↓ MOL2 SDF SMILES Flexibase

62983765

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-(1H-indol-3-yl)methanone [(3R)-3-(dimethylamino)pyrrolidi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.20	6.68	-50.2	2	4	1	41	258.345	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	4.29	-15.85	1	4	0	39	257.337	2	↓ MOL2 SDF SMILES Flexibase

62983766

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-(1H-indol-3-yl)methanone [(3S)-3-(dimethylamino)pyrrolidi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.20	6.68	-50.17	2	4	1	41	258.345	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	4.27	-15.86	1	4	0	39	257.337	2	↓ MOL2 SDF SMILES Flexibase

62983791

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-(diethylamino)pyrrolidin-1-yl]-(1H-indol-3-yl)methanone [(3R)-3-(diethylamino)pyrrolidin…

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)	1.96	7.71	-48.05	2	4	1	41	286.399	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	5.54	-15.32	1	4	0	39	285.391	4	↓ MOL2 SDF SMILES Flexibase

62983792

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-(diethylamino)pyrrolidin-1-yl]-(1H-indol-3-yl)methanone [(3S)-3-(diethylamino)pyrrolidin…

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)	1.96	7.69	-48.13	2	4	1	41	286.399	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	5.63	-15.7	1	4	0	39	285.391	4	↓ MOL2 SDF SMILES Flexibase

65493518

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1-ethyl-5-methoxy-2-methyl-indol-3-yl)-pyrrolidin-1-yl-methanone (1-ethyl-5-methoxy-2-methyl-indo…

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)	2.15	8.27	-15.11	0	4	0	34	286.375	3	↓ MOL2 SDF SMILES Flexibase

65548389

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(1-isobutylindole-3-carbonyl)pyrrolidine-3-carboxamide (3S)-1-(1-isobutylindole-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)	1.48	5.82	-17.61	2	5	0	68	313.401	4	↓ MOL2 SDF SMILES Flexibase

65548391

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(1-isobutylindole-3-carbonyl)pyrrolidine-3-carboxamide (3R)-1-(1-isobutylindole-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)	1.48	5.84	-19.94	2	5	0	68	313.401	4	↓ MOL2 SDF SMILES Flexibase

67446697

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-amino-N,N-diethyl-1-(5-hydroxy-1,2-dimethyl-indole-3-carbonyl)pyrrolidine-2-carboxamide (2S,4S)-4-amino-N,N-diethyl-1-(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)	-0.07	4.54	-74.09	4	7	1	93	373.477	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.07	4.24	-25.28	3	7	0	92	372.469	4	↓ MOL2 SDF SMILES Flexibase

67514981

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-amino-1-(1H-indole-3-carbonyl)-N-methyl-pyrrolidine-2-carboxamide (2S,4R)-4-amino-1-(1H-indole-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)	-0.86	1.16	-79.74	5	6	1	93	287.343	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.86	0.87	-22.76	4	6	0	91	286.335	2	↓ MOL2 SDF SMILES Flexibase

37842358

Analogs

35149764
35149763

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(1H-indole-3-carbonyl)-N-methyl-pyrrolidine-2-carboxamide (2S)-1-(1H-indole-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)	0.55	4.39	-24.97	2	5	0	65	271.32	2	↓ MOL2 SDF SMILES Flexibase

37842359

Analogs

35149764
35149763

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(1H-indole-3-carbonyl)-N-methyl-pyrrolidine-2-carboxamide (2R)-1-(1H-indole-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)	0.55	5.22	-26.38	2	5	0	65	271.32	2	↓ MOL2 SDF SMILES Flexibase

67982559

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-amino-N,N-diethyl-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide (2S,4S)-4-amino-N,N-diethyl-1-(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)	0.21	6.62	-79.96	3	6	1	73	343.451	4	↓ MOL2 SDF SMILES Flexibase

42144468

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-1-(1H-indole-3-carbonyl)pyrrolidin-2-yl]acetic 2-[(2R)-1-(1H-indole-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)	0.96	8.02	-79.95	1	5	-1	76	271.296	3	↓ MOL2 SDF SMILES Flexibase

42144469

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-1-(1H-indole-3-carbonyl)pyrrolidin-2-yl]acetic 2-[(2S)-1-(1H-indole-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)	0.96	8.21	-81.15	1	5	-1	76	271.296	3	↓ MOL2 SDF SMILES Flexibase

42145027

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-1-(1-methylindole-3-carbonyl)pyrrolidin-2-yl]acetic 2-[(2R)-1-(1-methylindole-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)	1.03	9.72	-81.23	0	5	-1	65	285.323	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 8686
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 = 8686 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=8686&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": "8686"        

    });
</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