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

41651279

Analogs

48743410
48743413
12587820
12587826

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-acetylphenyl)-3-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]urea 1-(3-acetylphenyl)-3-[(1R,8R)-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)	1.86	6.26	-46.88	3	5	1	63	288.371	3	↓ MOL2 SDF SMILES Flexibase

41651284

Analogs

48743410
48743413
12587820
12587826

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-acetylphenyl)-3-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]urea 1-(3-acetylphenyl)-3-[(1S,8R)-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)	1.86	5.92	-47.89	3	5	1	63	288.371	3	↓ MOL2 SDF SMILES Flexibase

41651290

Analogs

48742963
48742964
49070002
49070004
22926931

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-acetylphenyl)-3-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]urea 1-(4-acetylphenyl)-3-[(1R,8R)-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)	1.88	6.26	-45.24	3	5	1	63	288.371	3	↓ MOL2 SDF SMILES Flexibase

41651295

Analogs

48742963
48742964
49070002
49070004
22926931

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-acetylphenyl)-3-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]urea 1-(4-acetylphenyl)-3-[(1S,8R)-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)	1.88	5.92	-45.74	3	5	1	63	288.371	3	↓ MOL2 SDF SMILES Flexibase

49570756

Analogs

Draw Identity 99% 90% 80% 70%

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

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)	1.04	3.72	-40.97	5	5	1	72	261.349	2	↓ MOL2 SDF SMILES Flexibase

49570757

Analogs

Draw Identity 99% 90% 80% 70%

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

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)	1.04	3.39	-41.6	5	5	1	72	261.349	2	↓ MOL2 SDF SMILES Flexibase

49570758

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-aminophenyl)-3-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]urea 1-(4-aminophenyl)-3-[(1R,8R)-2,3…

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)	1.06	3.72	-40.73	5	5	1	72	261.349	2	↓ MOL2 SDF SMILES Flexibase

49570759

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-aminophenyl)-3-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]urea 1-(4-aminophenyl)-3-[(1S,8R)-2,3…

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)	1.06	3.39	-41.33	5	5	1	72	261.349	2	↓ MOL2 SDF SMILES Flexibase

49570912

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-(aminomethyl)phenyl]-3-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]urea 1-[4-(aminomethyl)phenyl]-3-[(1R…

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)	1.17	3.89	-89.91	6	5	2	73	276.384	3	↓ MOL2 SDF SMILES Flexibase

49570913

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-(aminomethyl)phenyl]-3-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]urea 1-[4-(aminomethyl)phenyl]-3-[(1S…

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)	1.17	3.55	-90.38	6	5	2	73	276.384	3	↓ MOL2 SDF SMILES Flexibase

49570914

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-(aminomethyl)phenyl]-3-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]urea 1-[3-(aminomethyl)phenyl]-3-[(1R…

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)	1.15	3.92	-94.25	6	5	2	73	276.384	3	↓ MOL2 SDF SMILES Flexibase

49570915

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-(aminomethyl)phenyl]-3-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]urea 1-[3-(aminomethyl)phenyl]-3-[(1S…

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)	1.15	3.59	-94.69	6	5	2	73	276.384	3	↓ MOL2 SDF SMILES Flexibase

49571535

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamoylamino]benzoic 3-[[(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)	1.87	6.42	-83.23	3	6	0	86	289.335	3	↓ MOL2 SDF SMILES Flexibase

49571536

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamoylamino]benzoic 3-[[(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)	1.87	6.08	-84.79	3	6	0	86	289.335	3	↓ MOL2 SDF SMILES Flexibase

49571577

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamoylamino]benzoic 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)	2.03	6.75	-64.11	3	6	0	86	289.335	3	↓ MOL2 SDF SMILES Flexibase

49571578

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamoylamino]benzoic 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)	2.03	6.41	-63.46	3	6	0	86	289.335	3	↓ MOL2 SDF SMILES Flexibase

49571579

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamoylamino]benzoic 4-[[(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)	1.90	6.38	-80.28	3	6	0	86	289.335	3	↓ MOL2 SDF SMILES Flexibase

49571580

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamoylamino]benzoic 4-[[(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)	1.90	6.04	-81.2	3	6	0	86	289.335	3	↓ MOL2 SDF SMILES Flexibase

49572244

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3-[3-[(1S)-1-hydroxyethyl]phenyl]urea 1-[(1R,8R)-2,3,5,6,7,8-hexahydro…

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)	1.52	4.03	-42.38	4	5	1	66	290.387	3	↓ MOL2 SDF SMILES Flexibase

49572245

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3-[3-[(1R)-1-hydroxyethyl]phenyl]urea 1-[(1R,8R)-2,3,5,6,7,8-hexahydro…

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)	1.52	4.01	-42.76	4	5	1	66	290.387	3	↓ MOL2 SDF SMILES Flexibase

49572246

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3-[3-[(1S)-1-hydroxyethyl]phenyl]urea 1-[(1S,8R)-2,3,5,6,7,8-hexahydro…

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)	1.52	3.7	-42.96	4	5	1	66	290.387	3	↓ MOL2 SDF SMILES Flexibase

49572247

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3-[3-[(1R)-1-hydroxyethyl]phenyl]urea 1-[(1S,8R)-2,3,5,6,7,8-hexahydro…

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)	1.52	3.67	-43.38	4	5	1	66	290.387	3	↓ MOL2 SDF SMILES Flexibase

49572248

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3-[4-[(1S)-1-hydroxyethyl]phenyl]urea 1-[(1R,8R)-2,3,5,6,7,8-hexahydro…

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	4.03	-43.09	4	5	1	66	290.387	3	↓ MOL2 SDF SMILES Flexibase

49572249

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3-[4-[(1R)-1-hydroxyethyl]phenyl]urea 1-[(1R,8R)-2,3,5,6,7,8-hexahydro…

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	4	-42.92	4	5	1	66	290.387	3	↓ MOL2 SDF SMILES Flexibase

49572250

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3-[4-[(1S)-1-hydroxyethyl]phenyl]urea 1-[(1S,8R)-2,3,5,6,7,8-hexahydro…

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	3.7	-43.86	4	5	1	66	290.387	3	↓ MOL2 SDF SMILES Flexibase

49572251

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3-[4-[(1R)-1-hydroxyethyl]phenyl]urea 1-[(1S,8R)-2,3,5,6,7,8-hexahydro…

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	3.66	-43.64	4	5	1	66	290.387	3	↓ MOL2 SDF SMILES Flexibase

49572252

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-[(1S)-1-aminoethyl]phenyl]-3-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]urea 1-[3-[(1S)-1-aminoethyl]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)	-0.18	4.61	-88	6	5	2	73	290.411	3	↓ MOL2 SDF SMILES Flexibase

49572253

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-[(1R)-1-aminoethyl]phenyl]-3-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]urea 1-[3-[(1R)-1-aminoethyl]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)	-0.18	4.61	-86.98	6	5	2	73	290.411	3	↓ MOL2 SDF SMILES Flexibase

49572254

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-[(1S)-1-aminoethyl]phenyl]-3-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]urea 1-[3-[(1S)-1-aminoethyl]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)	-0.18	4.27	-88.09	6	5	2	73	290.411	3	↓ MOL2 SDF SMILES Flexibase

49572255

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-[(1R)-1-aminoethyl]phenyl]-3-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]urea 1-[3-[(1R)-1-aminoethyl]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)	-0.18	4.27	-87.09	6	5	2	73	290.411	3	↓ MOL2 SDF SMILES Flexibase

49572256

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(1S)-1-aminoethyl]phenyl]-3-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]urea 1-[4-[(1S)-1-aminoethyl]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)	-0.15	4.61	-87.59	6	5	2	73	290.411	3	↓ MOL2 SDF SMILES Flexibase

49572257

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(1R)-1-aminoethyl]phenyl]-3-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]urea 1-[4-[(1R)-1-aminoethyl]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)	-0.15	4.6	-88.28	6	5	2	73	290.411	3	↓ MOL2 SDF SMILES Flexibase

49572258

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(1S)-1-aminoethyl]phenyl]-3-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]urea 1-[4-[(1S)-1-aminoethyl]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)	-0.15	4.27	-87.95	6	5	2	73	290.411	3	↓ MOL2 SDF SMILES Flexibase

49572259

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(1R)-1-aminoethyl]phenyl]-3-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]urea 1-[4-[(1R)-1-aminoethyl]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)	-0.15	4.27	-88.62	6	5	2	73	290.411	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 561997
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 = 561997 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=561997&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": "561997"        

    });
</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