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ZINC Item

Suppliers, Protomers, & Similar Substances

37216543

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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)	2.48	7.4	-44.75	2	4	1	46	265.377	4	↓ MOL2 SDF SMILES Flexibase

37216544

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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)	2.48	7	-47.33	2	4	1	46	265.377	4	↓ MOL2 SDF SMILES Flexibase

37216545

Analogs

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Popular Name: ethyl ethyl

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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)	2.48	7.34	-44.4	2	4	1	46	265.377	4	↓ MOL2 SDF SMILES Flexibase

37216546

Analogs

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Popular Name: ethyl ethyl

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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)	2.48	6.99	-46.09	2	4	1	46	265.377	4	↓ MOL2 SDF SMILES Flexibase

37241282

Analogs

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Popular Name: N-[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]-1-ethylsulfonyl-piperidin-4-amine N-[(1R,5R,6R)-6-bicyclo[3.2.0]he…

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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)	1.78	4.98	-50.03	2	4	1	54	285.433	4	↓ MOL2 SDF SMILES Flexibase

37241284

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]-1-ethylsulfonyl-piperidin-4-amine N-[(1R,5R,6S)-6-bicyclo[3.2.0]he…

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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)	1.78	4.75	-47.91	2	4	1	54	285.433	4	↓ MOL2 SDF SMILES Flexibase

37241286

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]-1-ethylsulfonyl-piperidin-4-amine N-[(1S,5R,6R)-6-bicyclo[3.2.0]he…

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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)	1.78	5.08	-44.99	2	4	1	54	285.433	4	↓ MOL2 SDF SMILES Flexibase

37241289

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]-1-ethylsulfonyl-piperidin-4-amine N-[(1S,5R,6S)-6-bicyclo[3.2.0]he…

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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)	1.78	4.74	-46.43	2	4	1	54	285.433	4	↓ MOL2 SDF SMILES Flexibase

37284196

Analogs

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Popular Name: 2-[4-[[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]amino]-1-piperidyl]-N-methyl-acetamide 2-[4-[[(1R,5R,6R)-6-bicyclo[3.2.…

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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)	1.64	3.85	-39.56	3	4	1	49	264.393	4	↓ MOL2 SDF SMILES Flexibase

37284197

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[[(1R,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]amino]-1-piperidyl]-N-methyl-acetamide 2-[4-[[(1R,5R,6S)-6-bicyclo[3.2.…

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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)	1.64	3.45	-41.98	3	4	1	49	264.393	4	↓ MOL2 SDF SMILES Flexibase

37284198

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[[(1S,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]amino]-1-piperidyl]-N-methyl-acetamide 2-[4-[[(1S,5R,6R)-6-bicyclo[3.2.…

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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)	1.64	3.77	-39.42	3	4	1	49	264.393	4	↓ MOL2 SDF SMILES Flexibase

37284199

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[[(1S,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]amino]-1-piperidyl]-N-methyl-acetamide 2-[4-[[(1S,5R,6S)-6-bicyclo[3.2.…

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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)	1.64	3.44	-40.76	3	4	1	49	264.393	4	↓ MOL2 SDF SMILES Flexibase

37318505

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]amino]-1-piperidyl]acetamide 2-[4-[[(1R,5R,6R)-6-bicyclo[3.2.…

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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)	0.76	2.23	-39.52	4	4	1	63	250.366	4	↓ MOL2 SDF SMILES Flexibase

37318506

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[[(1R,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]amino]-1-piperidyl]acetamide 2-[4-[[(1R,5R,6S)-6-bicyclo[3.2.…

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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)	0.76	2.1	-42.02	4	4	1	63	250.366	4	↓ MOL2 SDF SMILES Flexibase

37318507

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[[(1S,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]amino]-1-piperidyl]acetamide 2-[4-[[(1S,5R,6R)-6-bicyclo[3.2.…

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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)	0.76	2.14	-40.35	4	4	1	63	250.366	4	↓ MOL2 SDF SMILES Flexibase

37318508

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[[(1S,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]amino]-1-piperidyl]acetamide 2-[4-[[(1S,5R,6S)-6-bicyclo[3.2.…

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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)	0.76	2.08	-41.43	4	4	1	63	250.366	4	↓ MOL2 SDF SMILES Flexibase

37318855

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]amino]-1-piperidyl]-2-methoxy-ethanone 1-[4-[[(1R,5R,6R)-6-bicyclo[3.2.…

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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)	1.33	6.81	-49.55	2	4	1	46	265.377	4	↓ MOL2 SDF SMILES Flexibase

37318856

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[[(1R,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]amino]-1-piperidyl]-2-methoxy-ethanone 1-[4-[[(1R,5R,6S)-6-bicyclo[3.2.…

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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)	1.33	6.41	-52.22	2	4	1	46	265.377	4	↓ MOL2 SDF SMILES Flexibase

37318857

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[[(1S,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]amino]-1-piperidyl]-2-methoxy-ethanone 1-[4-[[(1S,5R,6R)-6-bicyclo[3.2.…

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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)	1.33	6.74	-49.21	2	4	1	46	265.377	4	↓ MOL2 SDF SMILES Flexibase

37318858

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[[(1S,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]amino]-1-piperidyl]-2-methoxy-ethanone 1-[4-[[(1S,5R,6S)-6-bicyclo[3.2.…

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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)	1.33	6.39	-51.12	2	4	1	46	265.377	4	↓ MOL2 SDF SMILES Flexibase

37318882

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]amino]-1-piperidyl]-2,2-dimethyl-propan-1-one 1-[4-[[(1R,5R,6R)-6-bicyclo[3.2.…

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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)	3.05	8.11	-46.63	2	3	1	37	277.432	3	↓ MOL2 SDF SMILES Flexibase

37318883

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[[(1R,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]amino]-1-piperidyl]-2,2-dimethyl-propan-1-one 1-[4-[[(1R,5R,6S)-6-bicyclo[3.2.…

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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)	3.05	7.68	-49.26	2	3	1	37	277.432	3	↓ MOL2 SDF SMILES Flexibase

37318884

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[[(1S,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]amino]-1-piperidyl]-2,2-dimethyl-propan-1-one 1-[4-[[(1S,5R,6R)-6-bicyclo[3.2.…

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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)	3.05	8.01	-46.23	2	3	1	37	277.432	3	↓ MOL2 SDF SMILES Flexibase

37318885

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[[(1S,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]amino]-1-piperidyl]-2,2-dimethyl-propan-1-one 1-[4-[[(1S,5R,6S)-6-bicyclo[3.2.…

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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)	3.05	7.66	-48.1	2	3	1	37	277.432	3	↓ MOL2 SDF SMILES Flexibase

37318908

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]amino]-1-piperidyl]-2-methyl-propan-1-one 1-[4-[[(1R,5R,6R)-6-bicyclo[3.2.…

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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)	2.47	7.93	-46.1	2	3	1	37	263.405	3	↓ MOL2 SDF SMILES Flexibase

37318909

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[[(1R,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]amino]-1-piperidyl]-2-methyl-propan-1-one 1-[4-[[(1R,5R,6S)-6-bicyclo[3.2.…

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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)	2.47	7.53	-48.84	2	3	1	37	263.405	3	↓ MOL2 SDF SMILES Flexibase

37318910

Analogs

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Popular Name: 1-[4-[[(1S,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]amino]-1-piperidyl]-2-methyl-propan-1-one 1-[4-[[(1S,5R,6R)-6-bicyclo[3.2.…

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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)	2.47	7.86	-45.89	2	3	1	37	263.405	3	↓ MOL2 SDF SMILES Flexibase

37318911

Analogs

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Popular Name: 1-[4-[[(1S,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]amino]-1-piperidyl]-2-methyl-propan-1-one 1-[4-[[(1S,5R,6S)-6-bicyclo[3.2.…

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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)	2.47	7.51	-47.88	2	3	1	37	263.405	3	↓ MOL2 SDF SMILES Flexibase

37318965

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]-1-propylsulfonyl-piperidin-4-amine N-[(1R,5R,6R)-6-bicyclo[3.2.0]he…

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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)	2.28	5.78	-50.12	2	4	1	54	299.46	5	↓ MOL2 SDF SMILES Flexibase

37318966

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]-1-propylsulfonyl-piperidin-4-amine N-[(1R,5R,6S)-6-bicyclo[3.2.0]he…

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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)	2.28	5.55	-47.92	2	4	1	54	299.46	5	↓ MOL2 SDF SMILES Flexibase

37318967

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]-1-propylsulfonyl-piperidin-4-amine N-[(1S,5R,6R)-6-bicyclo[3.2.0]he…

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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)	2.28	5.88	-45.06	2	4	1	54	299.46	5	↓ MOL2 SDF SMILES Flexibase

37318968

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]-1-propylsulfonyl-piperidin-4-amine N-[(1S,5R,6S)-6-bicyclo[3.2.0]he…

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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)	2.28	5.53	-46.5	2	4	1	54	299.46	5	↓ MOL2 SDF SMILES Flexibase

37319096

Analogs

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Popular Name: N-[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]-1-butyl-piperidin-4-amine N-[(1R,5R,6R)-6-bicyclo[3.2.0]he…

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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)	3.47	7.61	-34.3	2	2	1	20	249.422	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.47	9.83	-103.54	3	2	2	21	250.43	5	↓ MOL2 SDF SMILES Flexibase

37319097

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]-1-butyl-piperidin-4-amine N-[(1R,5R,6S)-6-bicyclo[3.2.0]he…

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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)	3.47	7.21	-37	2	2	1	20	249.422	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.47	9.45	-106.38	3	2	2	21	250.43	5	↓ MOL2 SDF SMILES Flexibase

37319098

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]-1-butyl-piperidin-4-amine N-[(1S,5R,6R)-6-bicyclo[3.2.0]he…

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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)	3.47	7.53	-34.33	2	2	1	20	249.422	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.47	9.78	-103.11	3	2	2	21	250.43	5	↓ MOL2 SDF SMILES Flexibase

37319099

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]-1-butyl-piperidin-4-amine N-[(1S,5R,6S)-6-bicyclo[3.2.0]he…

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)	3.47	7.2	-36.11	2	2	1	20	249.422	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.47	9.43	-104.71	3	2	2	21	250.43	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 548537
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 = 548537 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=548537&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": "548537"        

    });
</script>

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