ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

54726541

Analogs

41509191
41509195
41509438
41509442

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-5-(4-isopropylphenyl)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pentanen (2S)-5-(4-isopropylphenyl)-3-oxo…

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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)	3.52	12.71	-21.64	0	5	0	72	350.466	6	↓ MOL2 SDF SMILES Flexibase

54726543

Analogs

41509191
41509195
41509438
41509442

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-5-(4-isopropylphenyl)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pentanen (2R)-5-(4-isopropylphenyl)-3-oxo…

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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)	3.52	12.7	-21.26	0	5	0	72	350.466	6	↓ MOL2 SDF SMILES Flexibase

54726552

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,4S)-1-(4-chlorophenyl)-4-cyano-3-oxo-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3- N-[(1S,4S)-1-(4-chlorophenyl)-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)	0.46	10.15	-33.26	1	7	0	101	399.882	6	↓ MOL2 SDF SMILES Flexibase

54726554

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,4S)-1-(4-chlorophenyl)-4-cyano-3-oxo-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3- N-[(1R,4S)-1-(4-chlorophenyl)-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)	0.46	10.14	-28.95	1	7	0	101	399.882	6	↓ MOL2 SDF SMILES Flexibase

54726556

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,4R)-1-(4-chlorophenyl)-4-cyano-3-oxo-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3- N-[(1S,4R)-1-(4-chlorophenyl)-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)	0.46	10.13	-28.61	1	7	0	101	399.882	6	↓ MOL2 SDF SMILES Flexibase

54726559

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,4R)-1-(4-chlorophenyl)-4-cyano-3-oxo-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3- N-[(1R,4R)-1-(4-chlorophenyl)-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)	0.46	10.12	-32.58	1	7	0	101	399.882	6	↓ MOL2 SDF SMILES Flexibase

54726973

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-5-(2-bromophenyl)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pentanenitri (2S)-5-(2-bromophenyl)-3-oxo-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)	2.76	11.26	-20.32	0	5	0	72	387.281	5	↓ MOL2 SDF SMILES Flexibase

54726974

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-5-(2-bromophenyl)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pentanenitri (2R)-5-(2-bromophenyl)-3-oxo-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)	2.76	11.24	-22.29	0	5	0	72	387.281	5	↓ MOL2 SDF SMILES Flexibase

41506243

Analogs

41506247

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-5-(2,4-dichlorophenyl)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pentane (2S)-5-(2,4-dichlorophenyl)-3-ox…

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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)	3.29	11.66	-22.62	0	5	0	72	377.275	5	↓ MOL2 SDF SMILES Flexibase

41506247

Analogs

41506243

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-5-(2,4-dichlorophenyl)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pentane (2R)-5-(2,4-dichlorophenyl)-3-ox…

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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)	3.29	11.64	-19.88	0	5	0	72	377.275	5	↓ MOL2 SDF SMILES Flexibase

41506545

Analogs

41506549

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-5-(2,5-dimethoxyphenyl)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pentan (2S)-5-(2,5-dimethoxyphenyl)-3-o…

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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)	2.04	9.42	-23.61	0	7	0	90	368.437	7	↓ MOL2 SDF SMILES Flexibase

41506549

Analogs

41506545

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-5-(2,5-dimethoxyphenyl)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pentan (2R)-5-(2,5-dimethoxyphenyl)-3-o…

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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)	2.04	9.4	-23.35	0	7	0	90	368.437	7	↓ MOL2 SDF SMILES Flexibase

41507460

Analogs

41507464

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-5-(2,4-dimethylphenyl)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pentane (2S)-5-(2,4-dimethylphenyl)-3-ox…

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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)	2.83	11.92	-21.93	0	5	0	72	336.439	5	↓ MOL2 SDF SMILES Flexibase

41507464

Analogs

41507460

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-5-(2,4-dimethylphenyl)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pentane (2R)-5-(2,4-dimethylphenyl)-3-ox…

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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)	2.83	11.9	-21.13	0	5	0	72	336.439	5	↓ MOL2 SDF SMILES Flexibase

41509191

Analogs

41509195
41509438
41509442
54726541
54726543

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-5-(4-tert-butylphenyl)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pentane (2S)-5-(4-tert-butylphenyl)-3-ox…

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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)	3.71	13.11	-21.58	0	5	0	72	364.493	6	↓ MOL2 SDF SMILES Flexibase

41509195

Analogs

41509438
41509442
54726541
54726543
73973217

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-5-(4-tert-butylphenyl)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pentane (2R)-5-(4-tert-butylphenyl)-3-ox…

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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)	3.71	13.09	-21.23	0	5	0	72	364.493	6	↓ MOL2 SDF SMILES Flexibase

41509438

Analogs

41509442
54726541
54726543
73973217
73973220

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-5-(4-ethylphenyl)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pentanenitri (2S)-5-(4-ethylphenyl)-3-oxo-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)	2.92	12.23	-21.67	0	5	0	72	336.439	6	↓ MOL2 SDF SMILES Flexibase

41509442

Analogs

54726541
54726543
73973217
73973220
41509191

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-5-(4-ethylphenyl)-3-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pentanenitri (2R)-5-(4-ethylphenyl)-3-oxo-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)	2.92	12.21	-21.35	0	5	0	72	336.439	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 150537
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 = 150537 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=150537&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": "150537"        

    });
</script>

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Structural Results Found: (before additional filtering)

SQL Query Was

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