ZINC 12

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ZINC Item

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37184712

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	5.03	8.74	-2.97	1	1	0	12	233.742	2	↓ MOL2 SDF SMILES Flexibase

37184713

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	5.03	8.31	-2.33	1	1	0	12	233.742	2	↓ MOL2 SDF SMILES Flexibase

37184714

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	5.03	8.54	-2.3	1	1	0	12	233.742	2	↓ MOL2 SDF SMILES Flexibase

37184715

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	5.03	8.42	-2.53	1	1	0	12	233.742	2	↓ MOL2 SDF SMILES Flexibase

37185172

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	3.71	8.62	-4.52	1	1	0	12	209.292	2	↓ MOL2 SDF SMILES Flexibase

37185173

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	3.71	8.2	-4.22	1	1	0	12	209.292	2	↓ MOL2 SDF SMILES Flexibase

37185174

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	3.71	8.44	-4.28	1	1	0	12	209.292	2	↓ MOL2 SDF SMILES Flexibase

37185175

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	3.71	8.31	-4.14	1	1	0	12	209.292	2	↓ MOL2 SDF SMILES Flexibase

37185363

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6R)-N-(m-tolyl)bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-(m-tolyl)bicyclo[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)	4.40	8.1	-2.64	1	1	0	12	199.297	2	↓ MOL2 SDF SMILES Flexibase

37185364

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6S)-N-(m-tolyl)bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6S)-N-(m-tolyl)bicyclo[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)	4.40	7.67	-2.25	1	1	0	12	199.297	2	↓ MOL2 SDF SMILES Flexibase

37185365

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,5R,6R)-N-(m-tolyl)bicyclo[3.2.0]hept-3-en-6-amine (1S,5R,6R)-N-(m-tolyl)bicyclo[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)	4.40	7.91	-2.33	1	1	0	12	199.297	2	↓ MOL2 SDF SMILES Flexibase

37185366

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,5R,6S)-N-(m-tolyl)bicyclo[3.2.0]hept-3-en-6-amine (1S,5R,6S)-N-(m-tolyl)bicyclo[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)	4.40	7.78	-2.38	1	1	0	12	199.297	2	↓ MOL2 SDF SMILES Flexibase

37186082

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	3.97	7.42	-2.56	1	1	0	12	185.27	2	↓ MOL2 SDF SMILES Flexibase

37186083

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	3.97	7.01	-2.18	1	1	0	12	185.27	2	↓ MOL2 SDF SMILES Flexibase

37186084

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	3.97	7.25	-2.21	1	1	0	12	185.27	2	↓ MOL2 SDF SMILES Flexibase

37186085

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	3.97	7.12	-2.25	1	1	0	12	185.27	2	↓ MOL2 SDF SMILES Flexibase

37187584

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]amino]phenyl]acetamide N-[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)	3.19	6.31	-9.51	2	3	0	41	242.322	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.19	6.71	-37.98	3	3	1	46	243.33	3	↓ MOL2 SDF SMILES Flexibase

37187585

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[[(1R,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]amino]phenyl]acetamide N-[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)	3.19	5.91	-9.03	2	3	0	41	242.322	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.19	6.48	-41.2	3	3	1	46	243.33	3	↓ MOL2 SDF SMILES Flexibase

37187586

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[[(1S,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]amino]phenyl]acetamide N-[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)	3.19	6.15	-8.96	2	3	0	41	242.322	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.19	6.6	-38.36	3	3	1	46	243.33	3	↓ MOL2 SDF SMILES Flexibase

37187587

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[[(1S,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]amino]phenyl]acetamide N-[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)	3.19	6.02	-9.41	2	3	0	41	242.322	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.19	6.45	-40.64	3	3	1	46	243.33	3	↓ MOL2 SDF SMILES Flexibase

37187650

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	5.47	9.03	-2.52	1	1	0	12	287.712	3	↓ MOL2 SDF SMILES Flexibase

37187651

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	5.47	8.61	-2.02	1	1	0	12	287.712	3	↓ MOL2 SDF SMILES Flexibase

37187652

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	5.47	8.84	-2.18	1	1	0	12	287.712	3	↓ MOL2 SDF SMILES Flexibase

37187653

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	5.47	8.71	-1.95	1	1	0	12	287.712	3	↓ MOL2 SDF SMILES Flexibase

37188145

Analogs

Draw Identity 99% 90% 80% 70%

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

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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	8.53	-2.06	1	1	0	12	254.16	2	↓ MOL2 SDF SMILES Flexibase

37188146

Analogs

Draw Identity 99% 90% 80% 70%

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

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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	8.1	-1.62	1	1	0	12	254.16	2	↓ MOL2 SDF SMILES Flexibase

37188147

Analogs

Draw Identity 99% 90% 80% 70%

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

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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	8.33	-1.8	1	1	0	12	254.16	2	↓ MOL2 SDF SMILES Flexibase

37188148

Analogs

Draw Identity 99% 90% 80% 70%

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

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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	8.2	-1.55	1	1	0	12	254.16	2	↓ MOL2 SDF SMILES Flexibase

37188323

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	4.38	8.46	-3.64	1	1	0	12	231.364	3	↓ MOL2 SDF SMILES Flexibase

37188324

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	4.38	8.03	-3.37	1	1	0	12	231.364	3	↓ MOL2 SDF SMILES Flexibase

37188325

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	4.38	8.27	-3.48	1	1	0	12	231.364	3	↓ MOL2 SDF SMILES Flexibase

37188326

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	4.38	8.14	-3.33	1	1	0	12	231.364	3	↓ MOL2 SDF SMILES Flexibase

37188503

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	5.03	8.53	-3.05	1	1	0	12	233.742	2	↓ MOL2 SDF SMILES Flexibase

37188504

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	5.03	8.1	-2.46	1	1	0	12	233.742	2	↓ MOL2 SDF SMILES Flexibase

37188505

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	5.03	8.34	-2.39	1	1	0	12	233.742	2	↓ MOL2 SDF SMILES Flexibase

37188506

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	5.03	8.21	-2.64	1	1	0	12	233.742	2	↓ MOL2 SDF SMILES Flexibase

37188988

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6R)-N-(2-bromo-4-methyl-phenyl)bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-(2-bromo-4-methyl-p…

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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)	5.16	8.81	-2.63	1	1	0	12	278.193	2	↓ MOL2 SDF SMILES Flexibase

37188989

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	5.16	8.39	-2.35	1	1	0	12	278.193	2	↓ MOL2 SDF SMILES Flexibase

37188990

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	5.16	8.62	-2.7	1	1	0	12	278.193	2	↓ MOL2 SDF SMILES Flexibase

37188991

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	5.16	8.5	-2.25	1	1	0	12	278.193	2	↓ MOL2 SDF SMILES Flexibase

37189195

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	3.98	6.86	-3.58	1	2	0	21	215.296	3	↓ MOL2 SDF SMILES Flexibase

37189196

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	3.98	6.44	-3.4	1	2	0	21	215.296	3	↓ MOL2 SDF SMILES Flexibase

37189197

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	3.98	6.66	-3.64	1	2	0	21	215.296	3	↓ MOL2 SDF SMILES Flexibase

37189198

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	3.98	6.53	-3.35	1	2	0	21	215.296	3	↓ MOL2 SDF SMILES Flexibase

37195589

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	4.01	6.14	-4.81	1	3	0	30	245.322	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.01	6.68	-30.4	2	3	1	35	246.33	4	↓ MOL2 SDF SMILES Flexibase

37195590

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	4.01	5.71	-4.59	1	3	0	30	245.322	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.01	6.31	-34.02	2	3	1	35	246.33	4	↓ MOL2 SDF SMILES Flexibase

37195591

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	4.01	5.95	-4.81	1	3	0	30	245.322	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.01	6.57	-31.84	2	3	1	35	246.33	4	↓ MOL2 SDF SMILES Flexibase

37195592

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	4.01	5.82	-4.48	1	3	0	30	245.322	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.01	6.29	-33.87	2	3	1	35	246.33	4	↓ MOL2 SDF SMILES Flexibase

37195670

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	4.64	7.28	-4.98	1	2	0	21	249.741	3	↓ MOL2 SDF SMILES Flexibase

37195671

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	4.64	6.85	-4.41	1	2	0	21	249.741	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 544630
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 = 544630 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=544630&filter.purchasability=annotated

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<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": "544630"        

    });
</script>

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