ZINC 12

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ZINC Item

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20237591

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-thienylmethyl)propane-1,3-diamine N-(2,3-dihydro-1,4-benzodioxin-6…

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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)	1.92	6.13	-54.46	3	4	1	49	305.423	6	↓ MOL2 SDF SMILES Flexibase

20238818

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-thienylmethyl)ethane-1,2-diamine N-(2,3-dihydro-1,4-benzodioxin-6…

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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)	1.65	5.37	-58.1	3	4	1	49	291.396	5	↓ MOL2 SDF SMILES Flexibase

12539639

Analogs

12539641

Draw Identity 99% 90% 80% 70%

Popular Name: [(R)-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-(2-thienyl)methyl]phosphonic [(R)-(2,3-dihydro-1,4-benzodioxi…

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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)	1.51	3.76	-135.44	1	6	-2	94	325.282	4	↓ MOL2 SDF SMILES Flexibase

12539641

Analogs

12539639

Draw Identity 99% 90% 80% 70%

Popular Name: [(S)-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-(2-thienyl)methyl]phosphonic [(S)-(2,3-dihydro-1,4-benzodioxi…

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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)	1.51	3.76	-135.45	1	6	-2	94	325.282	4	↓ MOL2 SDF SMILES Flexibase

65547141

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methyl-2-thienyl)methyl]-2-propoxy-acetamide N-(2,3-dihydro-1,4-benzodioxin-6…

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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)	3.25	9.97	-15.42	0	5	0	48	361.463	7	↓ MOL2 SDF SMILES Flexibase

70089684

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(3-methyl-2-thienyl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine N-[(1R)-1-(3-methyl-2-thienyl)et…

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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)	3.54	6.62	-6.42	1	3	0	30	275.373	3	↓ MOL2 SDF SMILES Flexibase

70089685

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(3-methyl-2-thienyl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine N-[(1S)-1-(3-methyl-2-thienyl)et…

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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)	3.54	6.61	-6.44	1	3	0	30	275.373	3	↓ MOL2 SDF SMILES Flexibase

70090348

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-N-[(1R)-1-(3-methyl-2-thienyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine 6-chloro-N-[(1R)-1-(3-methyl-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)	4.14	7.21	-5.65	1	3	0	30	309.818	3	↓ MOL2 SDF SMILES Flexibase

70090349

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-N-[(1S)-1-(3-methyl-2-thienyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine 6-chloro-N-[(1S)-1-(3-methyl-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)	4.14	7.21	-5.69	1	3	0	30	309.818	3	↓ MOL2 SDF SMILES Flexibase

70090513

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-bromo-N-[(1R)-1-(3-methyl-2-thienyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine 6-bromo-N-[(1R)-1-(3-methyl-2-th…

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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)	4.27	7.34	-5.75	1	3	0	30	354.269	3	↓ MOL2 SDF SMILES Flexibase

70090514

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-bromo-N-[(1S)-1-(3-methyl-2-thienyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine 6-bromo-N-[(1S)-1-(3-methyl-2-th…

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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)	4.27	7.33	-5.76	1	3	0	30	354.269	3	↓ MOL2 SDF SMILES Flexibase

41202431

Analogs

41202434
19916320
19916322

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(5-ethyl-2-thienyl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine N-[(1R)-1-(5-ethyl-2-thienyl)eth…

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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)	3.95	7.68	-6.25	1	3	0	30	289.4	4	↓ MOL2 SDF SMILES Flexibase

41202434

Analogs

41202431

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(5-ethyl-2-thienyl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine N-[(1S)-1-(5-ethyl-2-thienyl)eth…

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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)	3.95	7.69	-6.26	1	3	0	30	289.4	4	↓ MOL2 SDF SMILES Flexibase

48970165

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N7-ethyl-N7-(2-thienylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine N7-ethyl-N7-(2-thienylmethyl)-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)	2.63	6.83	-5.08	2	4	0	48	290.388	4	↓ MOL2 SDF SMILES Flexibase

48971506

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N7-[(5-chloro-2-thienyl)methyl]-N7-methyl-2,3-dihydro-1,4-benzodioxine-6,7-diamine N7-[(5-chloro-2-thienyl)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)	3.06	6.52	-4.94	2	4	0	48	310.806	3	↓ MOL2 SDF SMILES Flexibase

37201133

Analogs

37777650
37777651

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-methyl-1-(2-thienyl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine N-[(1S)-2-methyl-1-(2-thienyl)pr…

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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)	3.91	7.5	-6.27	1	3	0	30	289.4	4	↓ MOL2 SDF SMILES Flexibase

37201134

Analogs

37777650
37777651

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-methyl-1-(2-thienyl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine N-[(1R)-2-methyl-1-(2-thienyl)pr…

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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)	3.91	7.44	-6.06	1	3	0	30	289.4	4	↓ MOL2 SDF SMILES Flexibase

37201178

Analogs

37777677
37777678
38001725
38001726

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(3-bromo-2-thienyl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine N-[(1S)-1-(3-bromo-2-thienyl)eth…

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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)	3.90	6.6	-6.21	1	3	0	30	340.242	3	↓ MOL2 SDF SMILES Flexibase

37201179

Analogs

37777677
37777678
38001725
38001726

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(3-bromo-2-thienyl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine N-[(1R)-1-(3-bromo-2-thienyl)eth…

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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)	3.90	6.6	-6.2	1	3	0	30	340.242	3	↓ MOL2 SDF SMILES Flexibase

49529155

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N7-[(1S)-1-(2-thienyl)propyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine N7-[(1S)-1-(2-thienyl)propyl]-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)	3.07	4.56	-6.28	3	4	0	57	290.388	4	↓ MOL2 SDF SMILES Flexibase

49529156

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N7-[(1R)-1-(2-thienyl)propyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine N7-[(1R)-1-(2-thienyl)propyl]-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)	3.07	5.07	-7.3	3	4	0	57	290.388	4	↓ MOL2 SDF SMILES Flexibase

49542238

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N7-[(1S)-1-(2-thienyl)butyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine N7-[(1S)-1-(2-thienyl)butyl]-2,3…

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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)	3.63	5.3	-6.19	3	4	0	57	304.415	5	↓ MOL2 SDF SMILES Flexibase

49542239

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N7-[(1R)-1-(2-thienyl)butyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine N7-[(1R)-1-(2-thienyl)butyl]-2,3…

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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)	3.63	5.85	-7.15	3	4	0	57	304.415	5	↓ MOL2 SDF SMILES Flexibase

49555081

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N7-[(1S)-2-methyl-1-(2-thienyl)propyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine N7-[(1S)-2-methyl-1-(2-thienyl)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)	3.32	5.63	-7.08	3	4	0	57	304.415	4	↓ MOL2 SDF SMILES Flexibase

49555082

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N7-[(1R)-2-methyl-1-(2-thienyl)propyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine N7-[(1R)-2-methyl-1-(2-thienyl)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)	3.32	5.57	-7.2	3	4	0	57	304.415	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 68257
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 = 68257 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=68257&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": "68257"        

    });
</script>

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