ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

70100485

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-cyclopropyl-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]propan-2-amine (2S)-1-cyclopropyl-N-[(1S)-1-(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)	3.31	8.69	-41.53	2	3	1	35	276.4	5	↓ MOL2 SDF SMILES Flexibase

70100486

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-cyclopropyl-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]propan-2-amine (2R)-1-cyclopropyl-N-[(1S)-1-(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)	3.31	8.64	-41.4	2	3	1	35	276.4	5	↓ MOL2 SDF SMILES Flexibase

70100487

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-cyclopropyl-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]propan-2-amine (2S)-1-cyclopropyl-N-[(1R)-1-(3,…

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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)	3.31	8.61	-40.9	2	3	1	35	276.4	5	↓ MOL2 SDF SMILES Flexibase

70100488

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-cyclopropyl-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]propan-2-amine (2R)-1-cyclopropyl-N-[(1R)-1-(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)	3.31	8.68	-42.25	2	3	1	35	276.4	5	↓ MOL2 SDF SMILES Flexibase

70101190

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-cyclopropyl-propan-2-amine (2S)-N-[(6-chloro-3,4-dihydro-2H…

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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)	3.55	8.58	-44.86	2	3	1	35	296.818	5	↓ MOL2 SDF SMILES Flexibase

70101191

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-cyclopropyl-propan-2-amine (2R)-N-[(6-chloro-3,4-dihydro-2H…

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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)	3.55	8.63	-45.68	2	3	1	35	296.818	5	↓ MOL2 SDF SMILES Flexibase

70101706

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-cyclopropyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)propan-2-amine (2S)-1-cyclopropyl-N-(3,4-dihydr…

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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)	2.75	8.05	-42.8	2	3	1	35	262.373	5	↓ MOL2 SDF SMILES Flexibase

70101707

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-cyclopropyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)propan-2-amine (2R)-1-cyclopropyl-N-(3,4-dihydr…

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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)	2.75	8.09	-43.51	2	3	1	35	262.373	5	↓ MOL2 SDF SMILES Flexibase

70101846

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-cyclopropyl-propan-2-amine (2S)-N-[(6-bromo-3,4-dihydro-2H-…

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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)	3.68	8.7	-44.62	2	3	1	35	341.269	5	↓ MOL2 SDF SMILES Flexibase

70101847

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-cyclopropyl-propan-2-amine (2R)-N-[(6-bromo-3,4-dihydro-2H-…

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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)	3.68	8.75	-45.46	2	3	1	35	341.269	5	↓ MOL2 SDF SMILES Flexibase

70105228

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-cyclopropyl-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]butan-2-amine (2S)-1-cyclopropyl-N-[(1S)-1-(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)	3.84	9.26	-40.99	2	3	1	35	290.427	6	↓ MOL2 SDF SMILES Flexibase

70105229

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-cyclopropyl-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]butan-2-amine (2R)-1-cyclopropyl-N-[(1S)-1-(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)	3.84	9.11	-40.57	2	3	1	35	290.427	6	↓ MOL2 SDF SMILES Flexibase

70105230

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-cyclopropyl-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]butan-2-amine (2S)-1-cyclopropyl-N-[(1R)-1-(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)	3.84	9.08	-39.94	2	3	1	35	290.427	6	↓ MOL2 SDF SMILES Flexibase

70105231

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-cyclopropyl-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]butan-2-amine (2R)-1-cyclopropyl-N-[(1R)-1-(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)	3.84	9.3	-42.62	2	3	1	35	290.427	6	↓ MOL2 SDF SMILES Flexibase

70105854

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-cyclopropyl-butan-2-amine (2S)-N-[(6-chloro-3,4-dihydro-2H…

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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)	4.08	9.17	-45.51	2	3	1	35	310.845	6	↓ MOL2 SDF SMILES Flexibase

70105855

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-cyclopropyl-butan-2-amine (2R)-N-[(6-chloro-3,4-dihydro-2H…

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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)	4.08	9.24	-46.32	2	3	1	35	310.845	6	↓ MOL2 SDF SMILES Flexibase

70106464

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-cyclopropyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)butan-2-amine (2S)-1-cyclopropyl-N-(3,4-dihydr…

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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)	3.28	8.63	-43.27	2	3	1	35	276.4	6	↓ MOL2 SDF SMILES Flexibase

70106465

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-cyclopropyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)butan-2-amine (2R)-1-cyclopropyl-N-(3,4-dihydr…

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)	3.28	8.71	-44.08	2	3	1	35	276.4	6	↓ MOL2 SDF SMILES Flexibase

70106572

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-cyclopropyl-butan-2-amine (2S)-N-[(6-bromo-3,4-dihydro-2H-…

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)	4.22	9.28	-45.13	2	3	1	35	355.296	6	↓ MOL2 SDF SMILES Flexibase

70106573

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-cyclopropyl-butan-2-amine (2R)-N-[(6-bromo-3,4-dihydro-2H-…

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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)	4.22	9.35	-46.03	2	3	1	35	355.296	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 521910
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 = 521910 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=521910&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": "521910"        

    });
</script>

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Structural Results Found: (before additional filtering)

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