ZINC 12

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ZINC Item

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37279508

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6R)-N-[3-(tetrazol-1-yl)phenyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-[3-(tetrazol-1-yl)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)	2.82	7.58	-10.26	1	5	0	56	253.309	3	↓ MOL2 SDF SMILES Flexibase

37279510

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6S)-N-[3-(tetrazol-1-yl)phenyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6S)-N-[3-(tetrazol-1-yl)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)	2.82	7.16	-10.23	1	5	0	56	253.309	3	↓ MOL2 SDF SMILES Flexibase

37279511

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	2.82	7.41	-10.36	1	5	0	56	253.309	3	↓ MOL2 SDF SMILES Flexibase

37279513

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,5R,6S)-N-[3-(tetrazol-1-yl)phenyl]bicyclo[3.2.0]hept-3-en-6-amine (1S,5R,6S)-N-[3-(tetrazol-1-yl)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)	2.82	7.28	-9.97	1	5	0	56	253.309	3	↓ MOL2 SDF SMILES Flexibase

37293263

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	3.45	8.17	-9.64	1	5	0	56	287.754	3	↓ MOL2 SDF SMILES Flexibase

37293264

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	3.45	7.75	-9.24	1	5	0	56	287.754	3	↓ MOL2 SDF SMILES Flexibase

37293265

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	3.45	7.98	-9.21	1	5	0	56	287.754	3	↓ MOL2 SDF SMILES Flexibase

37293266

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	3.45	7.85	-9.38	1	5	0	56	287.754	3	↓ MOL2 SDF SMILES Flexibase

37293366

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	3.22	8.38	-10.66	1	5	0	56	267.336	3	↓ MOL2 SDF SMILES Flexibase

37293367

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	3.22	7.96	-10.01	1	5	0	56	267.336	3	↓ MOL2 SDF SMILES Flexibase

37293368

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	3.22	8.19	-9.79	1	5	0	56	267.336	3	↓ MOL2 SDF SMILES Flexibase

37293369

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	3.22	8.07	-10.35	1	5	0	56	267.336	3	↓ MOL2 SDF SMILES Flexibase

37313876

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6R)-N-[3-(5-methyltetrazol-1-yl)phenyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6R)-N-[3-(5-methyltetrazo…

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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)	2.90	7.46	-10.35	1	5	0	56	267.336	3	↓ MOL2 SDF SMILES Flexibase

37313877

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5R,6S)-N-[3-(5-methyltetrazol-1-yl)phenyl]bicyclo[3.2.0]hept-3-en-6-amine (1R,5R,6S)-N-[3-(5-methyltetrazo…

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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)	2.90	7.03	-10.48	1	5	0	56	267.336	3	↓ MOL2 SDF SMILES Flexibase

37313878

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,5R,6R)-N-[3-(5-methyltetrazol-1-yl)phenyl]bicyclo[3.2.0]hept-3-en-6-amine (1S,5R,6R)-N-[3-(5-methyltetrazo…

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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)	2.90	7.27	-10.68	1	5	0	56	267.336	3	↓ MOL2 SDF SMILES Flexibase

37313879

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,5R,6S)-N-[3-(5-methyltetrazol-1-yl)phenyl]bicyclo[3.2.0]hept-3-en-6-amine (1S,5R,6S)-N-[3-(5-methyltetrazo…

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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)	2.90	7.14	-10.2	1	5	0	56	267.336	3	↓ MOL2 SDF SMILES Flexibase

37315342

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	3.43	8.57	-9.14	1	5	0	56	267.336	3	↓ MOL2 SDF SMILES Flexibase

37315343

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	3.43	8.14	-8.65	1	5	0	56	267.336	3	↓ MOL2 SDF SMILES Flexibase

37315344

Analogs

Draw Identity 99% 90% 80% 70%

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

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)	3.43	8.38	-8.53	1	5	0	56	267.336	3	↓ MOL2 SDF SMILES Flexibase

37315345

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	3.43	8.25	-8.53	1	5	0	56	267.336	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 555326
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 = 555326 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=555326&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": "555326"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results