ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

13252619

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-3-[[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)ethyl]sulfamoyl]benzoic 4-chloro-3-[[(1R)-1-(6,7,8,9-tet…

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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)	2.30	5.53	-51.97	1	8	-1	117	397.864	5	↓ MOL2 SDF SMILES Flexibase

13252621

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-3-[[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)ethyl]sulfamoyl]benzoic 4-chloro-3-[[(1S)-1-(6,7,8,9-tet…

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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)	2.30	5.46	-50.9	1	8	-1	117	397.864	5	↓ MOL2 SDF SMILES Flexibase

13252623

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-5-[[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)ethyl]sulfamoyl]benzoic 2-chloro-5-[[(1R)-1-(6,7,8,9-tet…

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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)	1.96	5.23	-62.14	1	8	-1	117	397.864	5	↓ MOL2 SDF SMILES Flexibase

13252625

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-5-[[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)ethyl]sulfamoyl]benzoic 2-chloro-5-[[(1S)-1-(6,7,8,9-tet…

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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)	1.96	5.32	-62.59	1	8	-1	117	397.864	5	↓ MOL2 SDF SMILES Flexibase

13252627

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	1.67	4.83	-54.15	1	8	-1	117	363.419	5	↓ MOL2 SDF SMILES Flexibase

13252629

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	1.67	4.93	-50.77	1	8	-1	117	363.419	5	↓ MOL2 SDF SMILES Flexibase

13252631

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-5-[[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)ethyl]sulfamoyl]benzoic 2-bromo-5-[[(1R)-1-(6,7,8,9-tetr…

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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)	2.09	5.33	-61.34	1	8	-1	117	442.315	5	↓ MOL2 SDF SMILES Flexibase

13252633

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-5-[[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)ethyl]sulfamoyl]benzoic 2-bromo-5-[[(1S)-1-(6,7,8,9-tetr…

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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)	2.09	5.41	-61.67	1	8	-1	117	442.315	5	↓ MOL2 SDF SMILES Flexibase

13252635

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-5-[[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)ethyl]sulfamoyl]benzoic 2-fluoro-5-[[(1R)-1-(6,7,8,9-tet…

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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)	1.45	4.87	-65.27	1	8	-1	117	381.409	5	↓ MOL2 SDF SMILES Flexibase

13252637

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-5-[[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)ethyl]sulfamoyl]benzoic 2-fluoro-5-[[(1S)-1-(6,7,8,9-tet…

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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)	1.45	4.96	-65.71	1	8	-1	117	381.409	5	↓ MOL2 SDF SMILES Flexibase

13252638

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-3-[[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)ethyl]sulfamoyl]benzoic 4-bromo-3-[[(1R)-1-(6,7,8,9-tetr…

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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)	2.43	5.68	-51.7	1	8	-1	117	442.315	5	↓ MOL2 SDF SMILES Flexibase

13252640

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-3-[[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)ethyl]sulfamoyl]benzoic 4-bromo-3-[[(1S)-1-(6,7,8,9-tetr…

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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)	2.43	5.7	-48.25	1	8	-1	117	442.315	5	↓ MOL2 SDF SMILES Flexibase

13252642

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4-dimethyl-5-[[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)ethyl]sulfamoyl]ben 3,4-dimethyl-5-[[(1R)-1-(6,7,8,9…

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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)	2.45	6.18	-57.95	1	8	-1	117	391.473	5	↓ MOL2 SDF SMILES Flexibase

13252644

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4-dimethyl-5-[[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)ethyl]sulfamoyl]ben 3,4-dimethyl-5-[[(1S)-1-(6,7,8,9…

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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)	2.45	6.31	-54.48	1	8	-1	117	391.473	5	↓ MOL2 SDF SMILES Flexibase

13252646

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-3-[[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)ethyl]sulfamoyl]benzoic 4-methyl-3-[[(1R)-1-(6,7,8,9-tet…

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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)	2.07	5.65	-57.2	1	8	-1	117	377.446	5	↓ MOL2 SDF SMILES Flexibase

13252648

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-3-[[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)ethyl]sulfamoyl]benzoic 4-methyl-3-[[(1S)-1-(6,7,8,9-tet…

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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)	2.07	5.79	-53.69	1	8	-1	117	377.446	5	↓ MOL2 SDF SMILES Flexibase

60568206

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,3,5,6-tetramethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzenesulfonam 2,3,5,6-tetramethyl-N-(6,7,8,9-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)	2.80	7.38	-15.73	1	6	0	77	362.499	4	↓ MOL2 SDF SMILES Flexibase

54979600

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-5-nitro-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzenesul 2-methyl-5-nitro-N-[(1R)-1-(6,7,…

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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)	2.12	6.93	-19.31	1	9	0	123	379.442	5	↓ MOL2 SDF SMILES Flexibase

54979687

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-3-nitro-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzenesul 4-methyl-3-nitro-N-[(1R)-1-(6,7,…

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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)	2.12	6.57	-17.03	1	9	0	123	379.442	5	↓ MOL2 SDF SMILES Flexibase

54979821

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-3-nitro-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzenesul 2-methyl-3-nitro-N-[(1R)-1-(6,7,…

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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)	2.09	6.7	-18.68	1	9	0	123	379.442	5	↓ MOL2 SDF SMILES Flexibase

54979853

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-4-methoxy-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzenes 3-fluoro-4-methoxy-N-[(1R)-1-(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)	1.93	4.6	-19.14	1	7	0	86	368.434	5	↓ MOL2 SDF SMILES Flexibase

55508624

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-4-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzenesulfonamid 2-chloro-4-methyl-N-(6,7,8,9-tet…

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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)	2.28	5.54	-16.86	1	6	0	77	354.863	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 116651
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 = 116651 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=116651&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": "116651"        

    });
</script>

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Structural Results Found: (before additional filtering)

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