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ZINC Item

Suppliers, Protomers, & Similar Substances

36107771

Analogs

34537002
34537003

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-5-chloro-2-ethoxy-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]benzamide 4-amino-5-chloro-2-ethoxy-N-[(1R…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT3A-1-E	Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic	Eukaryotes	99	0.45	Binding ≤ 10μM
5HT3B-1-E	Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	99	0.45	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT3A_RAT	P35563	Serotonin 3a (5-HT3a) Receptor, Rat	8	0.52	Binding ≤ 1μM
5HT3B_RAT	Q9JJ16	Serotonin 3b (5-HT3b) Receptor, Rat	8	0.52	Binding ≤ 1μM
5HT3A_RAT	P35563	Serotonin 3a (5-HT3a) Receptor, Rat	8	0.52	Binding ≤ 10μM
5HT3B_RAT	Q9JJ16	Serotonin 3b (5-HT3b) Receptor, Rat	8	0.52	Binding ≤ 10μM

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)	2.67	6.53	-40.26	4	5	1	69	324.832	4	↓ MOL2 SDF SMILES Flexibase

36107772

Analogs

34537002
34537003

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-5-chloro-2-ethoxy-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]benzamide 4-amino-5-chloro-2-ethoxy-N-[(1S…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT3A-1-E	Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic	Eukaryotes	99	0.45	Binding ≤ 10μM
5HT3B-1-E	Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	99	0.45	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT3A_RAT	P35563	Serotonin 3a (5-HT3a) Receptor, Rat	8	0.52	Binding ≤ 1μM
5HT3B_RAT	Q9JJ16	Serotonin 3b (5-HT3b) Receptor, Rat	8	0.52	Binding ≤ 1μM
5HT3A_RAT	P35563	Serotonin 3a (5-HT3a) Receptor, Rat	8	0.52	Binding ≤ 10μM
5HT3B_RAT	Q9JJ16	Serotonin 3b (5-HT3b) Receptor, Rat	8	0.52	Binding ≤ 10μM

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)	2.67	6.2	-40.88	4	5	1	69	324.832	4	↓ MOL2 SDF SMILES Flexibase

53662639

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	0.63	5.4	-89.15	5	4	2	61	275.396	4	↓ MOL2 SDF SMILES Flexibase

53662640

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	0.63	5.08	-89.63	5	4	2	61	275.396	4	↓ MOL2 SDF SMILES Flexibase

54415121

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4-nitro-benzamide 3-amino-N-[(1R,8R)-2,3,5,6,7,8-h…

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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	5.38	-45.66	4	7	1	105	291.331	3	↓ MOL2 SDF SMILES Flexibase

54415122

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4-nitro-benzamide 3-amino-N-[(1S,8R)-2,3,5,6,7,8-h…

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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	5.05	-46.61	4	7	1	105	291.331	3	↓ MOL2 SDF SMILES Flexibase

54416355

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4-nitro-benzamide 3-fluoro-N-[(1R,8R)-2,3,5,6,7,8-…

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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)	1.72	7.32	-46.54	2	6	1	79	294.306	3	↓ MOL2 SDF SMILES Flexibase

54416356

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	1.72	7	-47.41	2	6	1	79	294.306	3	↓ MOL2 SDF SMILES Flexibase

62820102

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	2.82	7.25	-38.47	3	4	1	46	288.415	4	↓ MOL2 SDF SMILES Flexibase

62820103

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	2.82	6.92	-39.06	3	4	1	46	288.415	4	↓ MOL2 SDF SMILES Flexibase

62823201

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-4-fluoro-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]benzamide 2-amino-4-fluoro-N-[(1R,8R)-2,3,…

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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)	1.25	4.87	-40.43	4	4	1	60	264.324	2	↓ MOL2 SDF SMILES Flexibase

62823202

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	1.25	4.55	-41.16	4	4	1	60	264.324	2	↓ MOL2 SDF SMILES Flexibase

63006510

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-3,5-difluoro-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]benzamide 4-amino-3,5-difluoro-N-[(1R,8R)-…

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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)	1.34	4.67	-40.88	4	4	1	60	282.314	2	↓ MOL2 SDF SMILES Flexibase

63006511

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	1.34	4.34	-41.71	4	4	1	60	282.314	2	↓ MOL2 SDF SMILES Flexibase

63006514

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-difluoro-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4-(methylamino)benzamide 3,5-difluoro-N-[(1R,8R)-2,3,5,6,…

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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)	1.71	5.48	-40.94	3	4	1	46	296.341	3	↓ MOL2 SDF SMILES Flexibase

63006515

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	1.71	5.15	-41.72	3	4	1	46	296.341	3	↓ MOL2 SDF SMILES Flexibase

63007782

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-difluoro-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4-hydrazino-benzamide 3,5-difluoro-N-[(1R,8R)-2,3,5,6,…

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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)	1.10	4.49	-41.84	5	5	1	72	297.329	3	↓ MOL2 SDF SMILES Flexibase

63007783

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	1.10	4.16	-42.65	5	5	1	72	297.329	3	↓ MOL2 SDF SMILES Flexibase

63010947

Analogs

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

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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)	2.02	6.77	-43.63	2	3	1	34	285.289	2	↓ MOL2 SDF SMILES Flexibase

63010948

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	2.02	6.45	-44.61	2	3	1	34	285.289	2	↓ MOL2 SDF SMILES Flexibase

49562865

Analogs

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

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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)	1.35	4.98	-41.96	4	4	1	60	280.779	2	↓ MOL2 SDF SMILES Flexibase

49562866

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	1.35	4.66	-42.65	4	4	1	60	280.779	2	↓ MOL2 SDF SMILES Flexibase

49562867

Analogs

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Popular Name: 2-amino-4-chloro-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]benzamide 2-amino-4-chloro-N-[(1R,8R)-2,3,…

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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)	1.76	5.33	-39.77	4	4	1	60	280.779	2	↓ MOL2 SDF SMILES Flexibase

49562868

Analogs

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

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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)	1.76	5	-40.49	4	4	1	60	280.779	2	↓ MOL2 SDF SMILES Flexibase

49562869

Analogs

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Popular Name: 4-amino-2-chloro-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]benzamide 4-amino-2-chloro-N-[(1R,8R)-2,3,…

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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)	1.35	4.98	-41.84	4	4	1	60	280.779	2	↓ MOL2 SDF SMILES Flexibase

49562870

Analogs

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

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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)	1.35	4.65	-42.61	4	4	1	60	280.779	2	↓ MOL2 SDF SMILES Flexibase

49562871

Analogs

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

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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)	1.76	5.33	-37.73	4	4	1	60	280.779	2	↓ MOL2 SDF SMILES Flexibase

49562872

Analogs

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

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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)	1.76	5	-38.13	4	4	1	60	280.779	2	↓ MOL2 SDF SMILES Flexibase

49562873

Analogs

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Popular Name: 3-amino-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4-methoxy-benzamide 3-amino-N-[(1R,8R)-2,3,5,6,7,8-h…

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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)	1.14	3.9	-41.84	4	5	1	69	276.36	3	↓ MOL2 SDF SMILES Flexibase

49562874

Analogs

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Popular Name: 3-amino-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4-methoxy-benzamide 3-amino-N-[(1S,8R)-2,3,5,6,7,8-h…

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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)	1.14	3.57	-42.55	4	5	1	69	276.36	3	↓ MOL2 SDF SMILES Flexibase

49562875

Analogs

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Popular Name: 3-amino-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-2-methyl-benzamide 3-amino-N-[(1R,8R)-2,3,5,6,7,8-h…

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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)	1.50	5.28	-39.37	4	4	1	60	260.361	2	↓ MOL2 SDF SMILES Flexibase

49562876

Analogs

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

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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)	1.50	4.94	-39.86	4	4	1	60	260.361	2	↓ MOL2 SDF SMILES Flexibase

49562879

Analogs

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Popular Name: 2-amino-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3-methyl-benzamide 2-amino-N-[(1R,8R)-2,3,5,6,7,8-h…

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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)	1.50	5.58	-38.66	4	4	1	60	260.361	2	↓ MOL2 SDF SMILES Flexibase

49562880

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	1.50	5.25	-39.21	4	4	1	60	260.361	2	↓ MOL2 SDF SMILES Flexibase

49562881

Analogs

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Popular Name: 2-amino-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-6-methyl-benzamide 2-amino-N-[(1R,8R)-2,3,5,6,7,8-h…

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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)	1.50	4.88	-39.35	4	4	1	60	260.361	2	↓ MOL2 SDF SMILES Flexibase

49562882

Analogs

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

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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)	1.50	4.56	-39.55	4	4	1	60	260.361	2	↓ MOL2 SDF SMILES Flexibase

49562883

Analogs

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Popular Name: 3-amino-4-fluoro-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]benzamide 3-amino-4-fluoro-N-[(1R,8R)-2,3,…

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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)	1.25	4.55	-41.58	4	4	1	60	264.324	2	↓ MOL2 SDF SMILES Flexibase

49562884

Analogs

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

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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)	1.25	4.24	-42.41	4	4	1	60	264.324	2	↓ MOL2 SDF SMILES Flexibase

49562889

Analogs

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

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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	4.54	-44.33	4	4	1	60	264.324	2	↓ MOL2 SDF SMILES Flexibase

49562890

Analogs

Draw Identity 99% 90% 80% 70%

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

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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	4.22	-45.21	4	4	1	60	264.324	2	↓ MOL2 SDF SMILES Flexibase

49562903

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-5-fluoro-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4-methyl-benzamide 3-amino-5-fluoro-N-[(1R,8R)-2,3,…

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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)	1.62	5.28	-39.31	4	4	1	60	278.351	2	↓ MOL2 SDF SMILES Flexibase

49562904

Analogs

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Popular Name: 3-amino-5-fluoro-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-4-methyl-benzamide 3-amino-5-fluoro-N-[(1S,8R)-2,3,…

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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)	1.62	4.95	-39.88	4	4	1	60	278.351	2	↓ MOL2 SDF SMILES Flexibase

49562907

Analogs

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Popular Name: 2-amino-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-5-methoxy-benzamide 2-amino-N-[(1R,8R)-2,3,5,6,7,8-h…

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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)	1.14	4.11	-38.13	4	5	1	69	276.36	3	↓ MOL2 SDF SMILES Flexibase

49562908

Analogs

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

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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)	1.14	3.78	-38.46	4	5	1	69	276.36	3	↓ MOL2 SDF SMILES Flexibase

49562915

Analogs

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Popular Name: 3-amino-4-bromo-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]benzamide 3-amino-4-bromo-N-[(1R,8R)-2,3,5…

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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)	1.89	5.17	-40.83	4	4	1	60	325.23	2	↓ MOL2 SDF SMILES Flexibase

49562916

Analogs

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

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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)	1.89	4.85	-41.64	4	4	1	60	325.23	2	↓ MOL2 SDF SMILES Flexibase

49562917

Analogs

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Popular Name: 5-amino-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-2-methoxy-benzamide 5-amino-N-[(1R,8R)-2,3,5,6,7,8-h…

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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)	1.28	5	-42.45	4	5	1	69	276.36	3	↓ MOL2 SDF SMILES Flexibase

49562918

Analogs

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

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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)	1.28	4.68	-43.18	4	5	1	69	276.36	3	↓ MOL2 SDF SMILES Flexibase

49562923

Analogs

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

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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)	0.16	2.68	-39.13	6	5	1	86	261.349	2	↓ MOL2 SDF SMILES Flexibase

49562924

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	0.16	2.36	-39.63	6	5	1	86	261.349	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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