ZINC 12

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ZINC Item

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70100695

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propan-2-amine (2S)-1-cyclopropyl-N-(2,3-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)	2.48	7.26	-41.12	2	3	1	35	248.346	5	↓ MOL2 SDF SMILES Flexibase

70100696

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propan-2-amine (2R)-1-cyclopropyl-N-(2,3-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)	2.48	7.31	-41.85	2	3	1	35	248.346	5	↓ MOL2 SDF SMILES Flexibase

70100709

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-cyclopropyl-propan-2-amine (2S)-N-[(5-bromo-2,3-dihydro-1,4…

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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)	3.41	7.92	-43.06	2	3	1	35	327.242	5	↓ MOL2 SDF SMILES Flexibase

70100710

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-cyclopropyl-propan-2-amine (2R)-N-[(5-bromo-2,3-dihydro-1,4…

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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)	3.41	7.97	-43.95	2	3	1	35	327.242	5	↓ MOL2 SDF SMILES Flexibase

70101188

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-cyclopropyl-propan-2-amine (2S)-N-[(5-chloro-2,3-dihydro-1,…

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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	7.8	-43.29	2	3	1	35	282.791	5	↓ MOL2 SDF SMILES Flexibase

70101189

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-cyclopropyl-propan-2-amine (2R)-N-[(5-chloro-2,3-dihydro-1,…

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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)	3.28	7.84	-44.16	2	3	1	35	282.791	5	↓ MOL2 SDF SMILES Flexibase

70101288

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-cyclopropyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propan-2-amine (2S)-1-cyclopropyl-N-[(1S)-1-(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)	3.03	7.85	-38.97	2	3	1	35	262.373	5	↓ MOL2 SDF SMILES Flexibase

70101289

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-cyclopropyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propan-2-amine (2R)-1-cyclopropyl-N-[(1S)-1-(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)	3.03	7.85	-39.7	2	3	1	35	262.373	5	↓ MOL2 SDF SMILES Flexibase

70101290

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-cyclopropyl-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propan-2-amine (2S)-1-cyclopropyl-N-[(1R)-1-(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)	3.03	7.8	-38.6	2	3	1	35	262.373	5	↓ MOL2 SDF SMILES Flexibase

70101291

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-cyclopropyl-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propan-2-amine (2R)-1-cyclopropyl-N-[(1R)-1-(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)	3.03	7.89	-39.93	2	3	1	35	262.373	5	↓ MOL2 SDF SMILES Flexibase

70101410

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-cyclopropyl-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propan-2-amine (2S)-1-cyclopropyl-N-[(5-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)	2.46	7.12	-45.03	2	4	1	44	278.372	6	↓ MOL2 SDF SMILES Flexibase

70101411

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-cyclopropyl-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propan-2-amine (2R)-1-cyclopropyl-N-[(5-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)	2.46	7.17	-45.83	2	4	1	44	278.372	6	↓ MOL2 SDF SMILES Flexibase

70105408

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butan-2-amine (2S)-1-cyclopropyl-N-(2,3-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)	3.01	7.85	-41.63	2	3	1	35	262.373	6	↓ MOL2 SDF SMILES Flexibase

70105409

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butan-2-amine (2R)-1-cyclopropyl-N-(2,3-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)	3.01	7.91	-42.35	2	3	1	35	262.373	6	↓ MOL2 SDF SMILES Flexibase

70105418

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-cyclopropyl-butan-2-amine (2S)-N-[(5-bromo-2,3-dihydro-1,4…

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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)	3.94	8.51	-43.66	2	3	1	35	341.269	6	↓ MOL2 SDF SMILES Flexibase

70105419

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-cyclopropyl-butan-2-amine (2R)-N-[(5-bromo-2,3-dihydro-1,4…

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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)	3.94	8.58	-44.51	2	3	1	35	341.269	6	↓ MOL2 SDF SMILES Flexibase

70105852

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-cyclopropyl-butan-2-amine (2S)-N-[(5-chloro-2,3-dihydro-1,…

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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)	3.81	8.39	-43.88	2	3	1	35	296.818	6	↓ MOL2 SDF SMILES Flexibase

70105853

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-cyclopropyl-butan-2-amine (2R)-N-[(5-chloro-2,3-dihydro-1,…

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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)	3.81	8.45	-44.71	2	3	1	35	296.818	6	↓ MOL2 SDF SMILES Flexibase

70105960

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-cyclopropyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butan-2-amine (2S)-1-cyclopropyl-N-[(1S)-1-(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)	3.57	8.47	-39.27	2	3	1	35	276.4	6	↓ MOL2 SDF SMILES Flexibase

70105961

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-cyclopropyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butan-2-amine (2R)-1-cyclopropyl-N-[(1S)-1-(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)	3.57	8.31	-38.9	2	3	1	35	276.4	6	↓ MOL2 SDF SMILES Flexibase

70105962

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-cyclopropyl-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butan-2-amine (2S)-1-cyclopropyl-N-[(1R)-1-(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)	3.57	8.29	-37.7	2	3	1	35	276.4	6	↓ MOL2 SDF SMILES Flexibase

70105963

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-cyclopropyl-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butan-2-amine (2R)-1-cyclopropyl-N-[(1R)-1-(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)	3.57	8.51	-40.22	2	3	1	35	276.4	6	↓ MOL2 SDF SMILES Flexibase

70106096

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-cyclopropyl-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]butan-2-amine (2S)-1-cyclopropyl-N-[(5-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)	3.00	7.71	-45.54	2	4	1	44	292.399	7	↓ MOL2 SDF SMILES Flexibase

70106097

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-cyclopropyl-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]butan-2-amine (2R)-1-cyclopropyl-N-[(5-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)	3.00	7.78	-46.35	2	4	1	44	292.399	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 454904
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 = 454904 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=454904&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": "454904"        

    });
</script>

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