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

52812758

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8R)-N-(3-methyl-5-nitro-2-pyridyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8R)-N-(3-methyl-5-nitro-2-py…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.94	7.91	-43.1	2	6	1	75	263.321	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	5.48	-6.49	1	6	0	74	262.313	3	↓ MOL2 SDF SMILES Flexibase

52812759

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8R)-N-(3-methyl-5-nitro-2-pyridyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1S,8R)-N-(3-methyl-5-nitro-2-py…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.94	7.62	-43.49	2	6	1	75	263.321	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	5.1	-6.15	1	6	0	74	262.313	3	↓ MOL2 SDF SMILES Flexibase

52813228

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3-methyl-pyridine-2,5-diamine N2-[(1R,8R)-2,3,5,6,7,8-hexahydr…

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	5.1	-34.42	4	4	1	55	233.339	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	2.67	-4.99	3	4	0	54	232.331	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	5.43	-82.86	5	4	2	57	234.347	2	↓ MOL2 SDF SMILES Flexibase

52813229

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3-methyl-pyridine-2,5-diamine N2-[(1S,8R)-2,3,5,6,7,8-hexahydr…

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	4.8	-34.5	4	4	1	55	233.339	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	2.29	-4.64	3	4	0	54	232.331	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	5.14	-82.44	5	4	2	57	234.347	2	↓ MOL2 SDF SMILES Flexibase

54700834

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8R)-N-(3-fluoro-2-pyridyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8R)-N-(3-fluoro-2-pyridyl)-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)	1.55	6.56	-34.57	2	3	1	29	222.287	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.55	4.12	-3.97	1	3	0	28	221.279	2	↓ MOL2 SDF SMILES Flexibase

54700835

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8R)-N-(3-fluoro-2-pyridyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1S,8R)-N-(3-fluoro-2-pyridyl)-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)	1.55	6.26	-34.11	2	3	1	29	222.287	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.55	3.75	-3.97	1	3	0	28	221.279	2	↓ MOL2 SDF SMILES Flexibase

49564610

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-6-methoxy-pyridine-2,5-diamine N2-[(1R,8R)-2,3,5,6,7,8-hexahydr…

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	2.53	-39.23	4	5	1	65	249.338	3	↓ MOL2 SDF SMILES Flexibase

49564611

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-6-methoxy-pyridine-2,5-diamine N2-[(1S,8R)-2,3,5,6,7,8-hexahydr…

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	2.24	-38.26	4	5	1	65	249.338	3	↓ MOL2 SDF SMILES Flexibase

49564612

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-ethoxy-N2-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]pyridine-2,5-diamine 6-ethoxy-N2-[(1R,8R)-2,3,5,6,7,8…

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)	1.64	3.47	-39.09	4	5	1	65	263.365	4	↓ MOL2 SDF SMILES Flexibase

49564613

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-ethoxy-N2-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]pyridine-2,5-diamine 6-ethoxy-N2-[(1S,8R)-2,3,5,6,7,8…

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)	1.64	3.18	-38.05	4	5	1	65	263.365	4	↓ MOL2 SDF SMILES Flexibase

49564614

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-6-isopropoxy-pyridine-2,5-diamine N2-[(1R,8R)-2,3,5,6,7,8-hexahydr…

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)	2.01	4.39	-38.72	4	5	1	65	277.392	4	↓ MOL2 SDF SMILES Flexibase

49564615

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-6-isopropoxy-pyridine-2,5-diamine N2-[(1S,8R)-2,3,5,6,7,8-hexahydr…

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)	2.01	4.1	-37.76	4	5	1	65	277.392	4	↓ MOL2 SDF SMILES Flexibase

49564616

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-6-propoxy-pyridine-2,5-diamine N2-[(1R,8R)-2,3,5,6,7,8-hexahydr…

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	4.27	-38.87	4	5	1	65	277.392	5	↓ MOL2 SDF SMILES Flexibase

49564617

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-6-propoxy-pyridine-2,5-diamine N2-[(1S,8R)-2,3,5,6,7,8-hexahydr…

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	3.98	-37.9	4	5	1	65	277.392	5	↓ MOL2 SDF SMILES Flexibase

49564620

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-6-isobutoxy-pyridine-2,5-diamine N2-[(1R,8R)-2,3,5,6,7,8-hexahydr…

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	4.97	-38.63	4	5	1	65	291.419	5	↓ MOL2 SDF SMILES Flexibase

49564621

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-6-isobutoxy-pyridine-2,5-diamine N2-[(1S,8R)-2,3,5,6,7,8-hexahydr…

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	4.68	-37.62	4	5	1	65	291.419	5	↓ MOL2 SDF SMILES Flexibase

49564622

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-tert-butoxy-N2-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]pyridine-2,5-diamine 6-tert-butoxy-N2-[(1R,8R)-2,3,5,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.45	6.09	-38.36	4	5	1	65	291.419	4	↓ MOL2 SDF SMILES Flexibase

49564623

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-tert-butoxy-N2-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]pyridine-2,5-diamine 6-tert-butoxy-N2-[(1S,8R)-2,3,5,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.45	5.8	-37.44	4	5	1	65	291.419	4	↓ MOL2 SDF SMILES Flexibase

49564670

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-2-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]pyridine-3-carbonitrile 5-amino-2-[[(1R,8R)-2,3,5,6,7,8-…

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)	0.77	4.74	-36.45	4	5	1	79	244.322	2	↓ MOL2 SDF SMILES Flexibase

49564671

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-2-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]pyridine-3-carbonitrile 5-amino-2-[[(1S,8R)-2,3,5,6,7,8-…

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)	0.77	4.44	-35.55	4	5	1	79	244.322	2	↓ MOL2 SDF SMILES Flexibase

49564676

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]pyridine-2,5-diamine N2-[(1R,8R)-2,3,5,6,7,8-hexahydr…

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)	1.09	3.95	-37.6	4	4	1	55	219.312	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.09	4.41	-82.22	5	4	2	57	220.32	2	↓ MOL2 SDF SMILES Flexibase

49564677

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N2-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]pyridine-2,5-diamine N2-[(1S,8R)-2,3,5,6,7,8-hexahydr…

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)	1.09	3.66	-36.63	4	4	1	55	219.312	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.09	4.13	-81.98	5	4	2	57	220.32	2	↓ MOL2 SDF SMILES Flexibase

49564682

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-N2-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]pyridine-2,3-diamine 5-bromo-N2-[(1R,8R)-2,3,5,6,7,8-…

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	5.19	-36.58	4	4	1	55	298.208	2	↓ MOL2 SDF SMILES Flexibase

49564683

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-N2-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]pyridine-2,3-diamine 5-bromo-N2-[(1S,8R)-2,3,5,6,7,8-…

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	4.89	-36.77	4	4	1	55	298.208	2	↓ MOL2 SDF SMILES Flexibase

49564696

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-2-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]pyridine-3-carboxamide 5-amino-2-[[(1R,8R)-2,3,5,6,7,8-…

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)	-0.17	1.49	-35.3	6	6	1	98	262.337	3	↓ MOL2 SDF SMILES Flexibase

49564697

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-2-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]pyridine-3-carboxamide 5-amino-2-[[(1S,8R)-2,3,5,6,7,8-…

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)	-0.17	1.17	-33.87	6	6	1	98	262.337	3	↓ MOL2 SDF SMILES Flexibase

49569000

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8R)-N-(5-bromo-3-nitro-2-pyridyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8R)-N-(5-bromo-3-nitro-2-pyr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.30	7.97	-38.5	2	6	1	75	328.19	3	↓ MOL2 SDF SMILES Flexibase

49569001

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8R)-N-(5-bromo-3-nitro-2-pyridyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1S,8R)-N-(5-bromo-3-nitro-2-pyr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.30	7.68	-37.52	2	6	1	75	328.19	3	↓ MOL2 SDF SMILES Flexibase

49569016

Analogs

44725716
44725717

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8R)-N-(5-fluoro-2-pyridyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8R)-N-(5-fluoro-2-pyridyl)-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)	1.77	6.51	-38.81	2	3	1	29	222.287	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	4	-3.54	1	3	0	28	221.279	2	↓ MOL2 SDF SMILES Flexibase

49569017

Analogs

44725716
44725717

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8R)-N-(5-fluoro-2-pyridyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1S,8R)-N-(5-fluoro-2-pyridyl)-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)	1.77	5.85	-39.07	2	3	1	29	222.287	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	3.33	-3.79	1	3	0	28	221.279	2	↓ MOL2 SDF SMILES Flexibase

49569020

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8R)-N-(3-bromo-2-pyridyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8R)-N-(3-bromo-2-pyridyl)-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)	2.20	7.57	-33.3	2	3	1	29	283.193	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	5.06	-2.94	1	3	0	28	282.185	2	↓ MOL2 SDF SMILES Flexibase

49569021

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8R)-N-(3-bromo-2-pyridyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1S,8R)-N-(3-bromo-2-pyridyl)-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)	2.20	6.86	-33.52	2	3	1	29	283.193	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	4.35	-3.37	1	3	0	28	282.185	2	↓ MOL2 SDF SMILES Flexibase

49569022

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8R)-N-(2-pyridyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8R)-N-(2-pyridyl)-2,3,5,6,7,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.44	6.08	-37.65	2	3	1	29	204.297	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.44	3.65	-3.72	1	3	0	28	203.289	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	6.55	-83.15	3	3	2	31	205.305	2	↓ MOL2 SDF SMILES Flexibase

49569023

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8R)-N-(2-pyridyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1S,8R)-N-(2-pyridyl)-2,3,5,6,7,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.44	5.79	-36.68	2	3	1	29	204.297	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.44	3.28	-4.09	1	3	0	28	203.289	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	6.26	-82.97	3	3	2	31	205.305	2	↓ MOL2 SDF SMILES Flexibase

49569084

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8R)-N-(6-methyl-2-pyridyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8R)-N-(6-methyl-2-pyridyl)-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)	1.49	7.13	-81.66	3	3	2	31	219.332	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.49	6.69	-37.86	2	3	1	29	218.324	2	↓ MOL2 SDF SMILES Flexibase

49569085

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8R)-N-(6-methyl-2-pyridyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1S,8R)-N-(6-methyl-2-pyridyl)-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)	1.49	6.84	-81.39	3	3	2	31	219.332	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.49	6.4	-36.83	2	3	1	29	218.324	2	↓ MOL2 SDF SMILES Flexibase

49569086

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8R)-N-(5-chloro-2-pyridyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8R)-N-(5-chloro-2-pyridyl)-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)	2.28	6.56	-39.27	2	3	1	29	238.742	2	↓ MOL2 SDF SMILES Flexibase

49569087

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8R)-N-(5-chloro-2-pyridyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1S,8R)-N-(5-chloro-2-pyridyl)-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)	2.28	6.28	-38.22	2	3	1	29	238.742	2	↓ MOL2 SDF SMILES Flexibase

49569092

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8R)-N-(3-chloro-2-pyridyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8R)-N-(3-chloro-2-pyridyl)-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)	2.06	7.03	-34.11	2	3	1	29	238.742	2	↓ MOL2 SDF SMILES Flexibase

49569093

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8R)-N-(3-chloro-2-pyridyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1S,8R)-N-(3-chloro-2-pyridyl)-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)	2.06	6.73	-33.56	2	3	1	29	238.742	2	↓ MOL2 SDF SMILES Flexibase

49569100

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8R)-N-(5-bromo-2-pyridyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8R)-N-(5-bromo-2-pyridyl)-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)	2.41	7.04	-38.05	2	3	1	29	283.193	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.41	4.54	-2.94	1	3	0	28	282.185	2	↓ MOL2 SDF SMILES Flexibase

49569101

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8R)-N-(5-bromo-2-pyridyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1S,8R)-N-(5-bromo-2-pyridyl)-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)	2.41	6.38	-38.3	2	3	1	29	283.193	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.41	3.87	-3.19	1	3	0	28	282.185	2	↓ MOL2 SDF SMILES Flexibase

49569108

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8R)-N-(3,5-dichloro-2-pyridyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8R)-N-(3,5-dichloro-2-pyridy…

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)	2.89	7.53	-34.88	2	3	1	29	273.187	2	↓ MOL2 SDF SMILES Flexibase

49569109

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8R)-N-(3,5-dichloro-2-pyridyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1S,8R)-N-(3,5-dichloro-2-pyridy…

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)	2.89	7.23	-34.38	2	3	1	29	273.187	2	↓ MOL2 SDF SMILES Flexibase

49569112

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]pyridine-3-carboxamide 2-[[(1R,8R)-2,3,5,6,7,8-hexahydr…

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)	0.20	3.61	-35.63	4	5	1	72	247.322	3	↓ MOL2 SDF SMILES Flexibase

49569113

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]pyridine-3-carboxamide 2-[[(1S,8R)-2,3,5,6,7,8-hexahydr…

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)	0.20	3.33	-34.28	4	5	1	72	247.322	3	↓ MOL2 SDF SMILES Flexibase

49569114

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8R)-N-[3-(trifluoromethyl)-2-pyridyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8R)-N-[3-(trifluoromethyl)-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)	2.28	7.62	-34.99	2	3	1	29	272.294	3	↓ MOL2 SDF SMILES Flexibase

49569115

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8R)-N-[3-(trifluoromethyl)-2-pyridyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1S,8R)-N-[3-(trifluoromethyl)-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)	2.28	7.32	-34.15	2	3	1	29	272.294	3	↓ MOL2 SDF SMILES Flexibase

49569116

Analogs

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)	1.60	8.26	-34.77	2	5	1	56	276.36	5	↓ MOL2 SDF SMILES Flexibase

49569117

Analogs

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)	1.60	7.98	-33.38	2	5	1	56	276.36	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 22537
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 = 22537 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=22537&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": "22537"        

    });
</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