ZINC 12

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ZINC Item

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69675453

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6R)-N-[(1S,2R,4R)-2,4-dimethylcyclohexyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-[(1S,2R,4R)-2,4-dim…

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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)	3.76	9.06	-31.16	2	1	1	17	220.38	2	↓ MOL2 SDF SMILES Flexibase

69675455

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6R)-N-[(1S,2R,4S)-2,4-dimethylcyclohexyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-[(1S,2R,4S)-2,4-dim…

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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)	3.76	8.76	-33.31	2	1	1	17	220.38	2	↓ MOL2 SDF SMILES Flexibase

69675460

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6R)-N-[(1R,2R,4R)-2,4-dimethylcyclohexyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-[(1R,2R,4R)-2,4-dim…

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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)	3.76	9.09	-32.42	2	1	1	17	220.38	2	↓ MOL2 SDF SMILES Flexibase

69675466

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6R)-N-[(1R,2R,4S)-2,4-dimethylcyclohexyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-[(1R,2R,4S)-2,4-dim…

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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)	3.76	8.88	-32.55	2	1	1	17	220.38	2	↓ MOL2 SDF SMILES Flexibase

37294634

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6R)-N-[(1S,2R)-2-ethylcyclohexyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-[(1S,2R)-2-ethylcyc…

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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)	4.26	9.08	-31.47	2	1	1	17	220.38	3	↓ MOL2 SDF SMILES Flexibase

37294635

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6R)-N-[(1S,2S)-2-ethylcyclohexyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-[(1S,2S)-2-ethylcyc…

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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)	4.26	8.98	-32.88	2	1	1	17	220.38	3	↓ MOL2 SDF SMILES Flexibase

37294636

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6R)-N-[(1R,2R)-2-ethylcyclohexyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-[(1R,2R)-2-ethylcyc…

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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)	4.26	9.12	-32.53	2	1	1	17	220.38	3	↓ MOL2 SDF SMILES Flexibase

37294637

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6R)-N-[(1R,2S)-2-ethylcyclohexyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-[(1R,2S)-2-ethylcyc…

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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)	4.26	9.32	-31.31	2	1	1	17	220.38	3	↓ MOL2 SDF SMILES Flexibase

37294915

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6R)-N-[(1R,2R,5R)-2-isopropyl-5-methyl-cyclohexyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-[(1R,2R,5R)-2-isopr…

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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)	5.26	10.05	-29.18	2	1	1	17	248.434	3	↓ MOL2 SDF SMILES Flexibase

37294916

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6R)-N-[(1R,2R,5S)-2-isopropyl-5-methyl-cyclohexyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-[(1R,2R,5S)-2-isopr…

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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)	5.26	10.38	-31.52	2	1	1	17	248.434	3	↓ MOL2 SDF SMILES Flexibase

37294917

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6R)-N-[(1R,2S,5R)-2-isopropyl-5-methyl-cyclohexyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-[(1R,2S,5R)-2-isopr…

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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)	5.26	10.06	-33.02	2	1	1	17	248.434	3	↓ MOL2 SDF SMILES Flexibase

37294918

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6R)-N-[(1R,2S,5S)-2-isopropyl-5-methyl-cyclohexyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-[(1R,2S,5S)-2-isopr…

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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)	5.26	9.87	-32.62	2	1	1	17	248.434	3	↓ MOL2 SDF SMILES Flexibase

37305904

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6R)-N-[4-(trifluoromethyl)cyclohexyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-[4-(trifluoromethyl…

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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)	3.84	8.73	-40.36	2	1	1	17	260.323	3	↓ MOL2 SDF SMILES Flexibase

37305905

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6S)-N-[4-(trifluoromethyl)cyclohexyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6S)-N-[4-(trifluoromethyl…

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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)	3.84	8.45	-40.22	2	1	1	17	260.323	3	↓ MOL2 SDF SMILES Flexibase

37305906

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,5R,6R)-N-[4-(trifluoromethyl)cyclohexyl]bicyclo[3.2.0]hept-3-en-6-amine (1S,5R,6R)-N-[4-(trifluoromethyl…

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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)	3.84	8.66	-40.57	2	1	1	17	260.323	3	↓ MOL2 SDF SMILES Flexibase

37305907

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,5R,6S)-N-[4-(trifluoromethyl)cyclohexyl]bicyclo[3.2.0]hept-3-en-6-amine (1S,5R,6S)-N-[4-(trifluoromethyl…

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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)	3.84	8.31	-42.47	2	1	1	17	260.323	3	↓ MOL2 SDF SMILES Flexibase

37306001

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6R)-N-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-[(1S,2R)-2-(trifluo…

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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)	4.30	8.9	-31.79	2	1	1	17	260.323	3	↓ MOL2 SDF SMILES Flexibase

37306002

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6R)-N-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-[(1R,2R)-2-(trifluo…

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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)	4.30	8.91	-33.05	2	1	1	17	260.323	3	↓ MOL2 SDF SMILES Flexibase

37306003

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6R)-N-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-[(1S,2S)-2-(trifluo…

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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)	4.30	8.78	-33.3	2	1	1	17	260.323	3	↓ MOL2 SDF SMILES Flexibase

37306004

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6R)-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-[(1R,2S)-2-(trifluo…

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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)	4.30	9.12	-31.71	2	1	1	17	260.323	3	↓ MOL2 SDF SMILES Flexibase

37318764

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6R)-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-[(1R,3S)-3-(trifluo…

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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)	4.07	8.73	-39.42	2	1	1	17	260.323	3	↓ MOL2 SDF SMILES Flexibase

37318765

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6R)-N-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-[(1R,3R)-3-(trifluo…

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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)	4.07	8.93	-38.95	2	1	1	17	260.323	3	↓ MOL2 SDF SMILES Flexibase

37318766

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6R)-N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-[(1S,3S)-3-(trifluo…

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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)	4.07	8.71	-39.02	2	1	1	17	260.323	3	↓ MOL2 SDF SMILES Flexibase

37318767

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6R)-N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-[(1S,3R)-3-(trifluo…

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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)	4.07	8.6	-39.74	2	1	1	17	260.323	3	↓ MOL2 SDF SMILES Flexibase

37319408

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]amino]cyclohexanecarboxamide 4-[[(1R,5R,6R)-6-bicyclo[3.2.0]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)	1.64	4.49	-43.81	4	3	1	60	235.351	3	↓ MOL2 SDF SMILES Flexibase

37319409

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1R,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]amino]cyclohexanecarboxamide 4-[[(1R,5R,6S)-6-bicyclo[3.2.0]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)	1.64	4.08	-46.99	4	3	1	60	235.351	3	↓ MOL2 SDF SMILES Flexibase

37319410

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1S,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]amino]cyclohexanecarboxamide 4-[[(1S,5R,6R)-6-bicyclo[3.2.0]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)	1.64	4.28	-35.99	4	3	1	60	235.351	3	↓ MOL2 SDF SMILES Flexibase

37319411

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1S,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]amino]cyclohexanecarboxamide 4-[[(1S,5R,6S)-6-bicyclo[3.2.0]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)	1.64	3.92	-37.19	4	3	1	60	235.351	3	↓ MOL2 SDF SMILES Flexibase

37319500

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6R)-N-[(1S,3R)-3-(2,2,2-trifluoroethoxy)cyclohexyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-[(1S,3R)-3-(2,2,2-t…

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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)	3.67	8.1	-40.36	2	2	1	26	290.349	5	↓ MOL2 SDF SMILES Flexibase

37319501

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6R)-N-[(1R,3R)-3-(2,2,2-trifluoroethoxy)cyclohexyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-[(1R,3R)-3-(2,2,2-t…

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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)	3.67	8.39	-36.17	2	2	1	26	290.349	5	↓ MOL2 SDF SMILES Flexibase

37319502

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6R)-N-[(1S,3S)-3-(2,2,2-trifluoroethoxy)cyclohexyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-[(1S,3S)-3-(2,2,2-t…

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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)	3.67	8.24	-36.43	2	2	1	26	290.349	5	↓ MOL2 SDF SMILES Flexibase

37319503

Analogs

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Popular Name: (1R,5R,6R)-N-[(1R,3S)-3-(2,2,2-trifluoroethoxy)cyclohexyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-[(1R,3S)-3-(2,2,2-t…

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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)	3.67	8.24	-40.07	2	2	1	26	290.349	5	↓ MOL2 SDF SMILES Flexibase

37321208

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-3-[[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]amino]cyclohexanol (1R,3S)-3-[[(1R,5R,6R)-6-bicyclo…

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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)	2.13	4.33	-35.7	3	2	1	37	208.325	2	↓ MOL2 SDF SMILES Flexibase

37321209

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-3-[[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]amino]cyclohexanol (1R,3R)-3-[[(1R,5R,6R)-6-bicyclo…

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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)	2.13	4.62	-32.41	3	2	1	37	208.325	2	↓ MOL2 SDF SMILES Flexibase

37321210

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-3-[[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]amino]cyclohexanol (1S,3S)-3-[[(1R,5R,6R)-6-bicyclo…

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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)	2.13	4.48	-32.58	3	2	1	37	208.325	2	↓ MOL2 SDF SMILES Flexibase

37321211

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-3-[[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]amino]cyclohexanol (1S,3R)-3-[[(1R,5R,6R)-6-bicyclo…

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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)	2.13	4.48	-35.38	3	2	1	37	208.325	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 392072
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 = 392072 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=392072&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": "392072"        

    });
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