ZINC 12

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ZINC Item

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53599382

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(difluoromethoxy)-3-methoxy-phenyl]-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methano [2-(difluoromethoxy)-3-methoxy-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)	4.88	10.46	-13.63	0	4	0	39	379.428	4	↓ MOL2 SDF SMILES Flexibase

53599383

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(difluoromethoxy)-3-methoxy-phenyl]-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methano [2-(difluoromethoxy)-3-methoxy-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)	4.88	10.19	-12.55	0	4	0	39	379.428	4	↓ MOL2 SDF SMILES Flexibase

37084813

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(3-methyl-2-nitro-phenyl)methanone 3,4-dihydro-2H-1,5-benzothiazepi…

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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	11.29	-16.65	0	5	0	66	328.393	2	↓ MOL2 SDF SMILES Flexibase

37084819

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(2-nitrophenyl)methanone 3,4-dihydro-2H-1,5-benzothiazepi…

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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)	3.50	11.17	-15.9	0	5	0	66	314.366	2	↓ MOL2 SDF SMILES Flexibase

59005445

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2R)-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]benzonitrile 4-[(2R)-2-methyl-7-(trifluoromet…

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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)	4.58	11.58	-8.89	0	3	0	44	376.403	2	↓ MOL2 SDF SMILES Flexibase

59005450

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2S)-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]benzonitrile 4-[(2S)-2-methyl-7-(trifluoromet…

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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)	4.58	11.59	-8.79	0	3	0	44	376.403	2	↓ MOL2 SDF SMILES Flexibase

14230054

Analogs

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Popular Name: 4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-N,N-dimethyl-benzenesulfonamide 4-(3,4-dihydro-2H-1,5-benzothiaz…

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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	7.44	-12.32	0	5	0	58	376.503	3	↓ MOL2 SDF SMILES Flexibase

14232034

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(3,5-dimethoxyphenyl)methanone 3,4-dihydro-2H-1,5-benzothiazepi…

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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	8.11	-11.2	0	4	0	39	329.421	3	↓ MOL2 SDF SMILES Flexibase

14240196

Analogs

42386709

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(difluoromethoxy)-3-methoxy-phenyl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone [4-(difluoromethoxy)-3-methoxy-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)	3.79	8.99	-11.1	0	4	0	39	365.401	4	↓ MOL2 SDF SMILES Flexibase

14242830

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-3-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-N,N-dimethyl-benzenesulfonamide 4-chloro-3-(3,4-dihydro-2H-1,5-b…

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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)	3.51	7.88	-16.28	0	5	0	58	410.948	3	↓ MOL2 SDF SMILES Flexibase

14244119

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-5-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-N,N-diethyl-benzenesulfonamide 2-chloro-5-(3,4-dihydro-2H-1,5-b…

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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)	4.26	9.91	-12.72	0	5	0	58	439.002	5	↓ MOL2 SDF SMILES Flexibase

14244513

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]acetamide N-[4-(3,4-dihydro-2H-1,5-benzoth…

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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)	2.81	8.42	-14.67	1	4	0	49	326.421	2	↓ MOL2 SDF SMILES Flexibase

14244514

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-N,N-dimethyl-benzenesulfonamide 3-(3,4-dihydro-2H-1,5-benzothiaz…

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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)	2.88	7.52	-15.4	0	5	0	58	376.503	3	↓ MOL2 SDF SMILES Flexibase

14244811

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-chlorophenyl)-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone (3-chlorophenyl)-(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)	4.25	10.01	-7.97	0	2	0	20	303.814	1	↓ MOL2 SDF SMILES Flexibase

14245010

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-N,N-diethyl-benzenesulfonamide 4-(3,4-dihydro-2H-1,5-benzothiaz…

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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)	3.66	9.22	-11.77	0	5	0	58	404.557	5	↓ MOL2 SDF SMILES Flexibase

14245614

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(difluoromethylsulfonyl)phenyl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone [4-(difluoromethylsulfonyl)pheny…

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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)	3.02	7.42	-12.57	0	4	0	54	383.441	3	↓ MOL2 SDF SMILES Flexibase

14245615

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone (4-chlorophenyl)-(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)	4.27	10.02	-7.18	0	2	0	20	303.814	1	↓ MOL2 SDF SMILES Flexibase

14246682

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(3-methylsulfonylphenyl)methanone 3,4-dihydro-2H-1,5-benzothiazepi…

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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)	2.44	7.03	-18.25	0	4	0	54	347.461	2	↓ MOL2 SDF SMILES Flexibase

14246683

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(3,4-dimethoxyphenyl)methanone 3,4-dihydro-2H-1,5-benzothiazepi…

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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)	3.24	8.72	-10.97	0	4	0	39	329.421	3	↓ MOL2 SDF SMILES Flexibase

14247046

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-N,N-diethyl-benzenesulfonamide 3-(3,4-dihydro-2H-1,5-benzothiaz…

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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	9.2	-13.57	0	5	0	58	404.557	5	↓ MOL2 SDF SMILES Flexibase

14247472

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(3-nitrophenyl)methanone 3,4-dihydro-2H-1,5-benzothiazepi…

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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)	3.53	10.16	-11.71	0	5	0	66	314.366	2	↓ MOL2 SDF SMILES Flexibase

14248153

Analogs

14248155
39549525

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(difluoromethylsulfonyl)phenyl]-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone [4-(difluoromethylsulfonyl)pheny…

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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)	3.38	8.12	-12.53	0	4	0	54	397.468	3	↓ MOL2 SDF SMILES Flexibase

14248155

Analogs

39549525
14248153

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(difluoromethylsulfonyl)phenyl]-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone [4-(difluoromethylsulfonyl)pheny…

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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)	3.38	8.12	-12.29	0	4	0	54	397.468	3	↓ MOL2 SDF SMILES Flexibase

14251310

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(4-methylsulfonylphenyl)methanone 3,4-dihydro-2H-1,5-benzothiazepi…

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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	7.04	-14.54	0	4	0	54	347.461	2	↓ MOL2 SDF SMILES Flexibase

14255181

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-N-isopropyl-N-methyl-benzenesulfonamide 3-(3,4-dihydro-2H-1,5-benzothiaz…

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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	8.9	-13.62	0	5	0	58	404.557	4	↓ MOL2 SDF SMILES Flexibase

55010487

Analogs

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Popular Name: methyl 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)	3.49	10.41	-17.12	0	5	0	56	357.431	5	↓ MOL2 SDF SMILES Flexibase

67538945

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(5-methoxy-2-nitro-phenyl)methanone 3,4-dihydro-2H-1,5-benzothiazepi…

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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)	3.53	10.47	-15.17	0	6	0	75	344.392	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 92126
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 = 92126 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=92126&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": "92126"        

    });
</script>

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