ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

20892117

Analogs

20892123

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamid (2R)-2-[(5-cyclopropyl-4-phenyl-…

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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	13.18	-13.61	1	5	0	60	432.471	7	↓ MOL2 SDF SMILES Flexibase

20892123

Analogs

20892117

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamid (2S)-2-[(5-cyclopropyl-4-phenyl-…

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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	13.17	-13.69	1	5	0	60	432.471	7	↓ MOL2 SDF SMILES Flexibase

13417389

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]terephthalic 2-[[2-[(5-cyclopropyl-4-phenyl-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)	2.84	11.26	-109.24	1	9	-2	140	436.449	8	↓ MOL2 SDF SMILES Flexibase

13417426

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[4-[[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]prop-2-enoic (E)-3-[4-[[2-[(5-cyclopropyl-4-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)	2.88	12.47	-60.2	1	7	-1	100	419.486	8	↓ MOL2 SDF SMILES Flexibase

26139634

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)-3-meth (2S)-2-[[4-(3-acetamidophenyl)-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)	3.48	11.89	-21.75	2	8	0	98	479.606	9	↓ MOL2 SDF SMILES Flexibase

26139640

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)-3-meth (2R)-2-[[4-(3-acetamidophenyl)-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)	3.48	11.91	-23.56	2	8	0	98	479.606	9	↓ MOL2 SDF SMILES Flexibase

26139833

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-difluorophenyl)acetamide 2-[[4-(3-acetamidophenyl)-5-cycl…

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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)	2.57	10.54	-19.26	2	7	0	89	443.479	7	↓ MOL2 SDF SMILES Flexibase

26139839

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(4-nitrophenyl)aceta 2-[[4-(3-acetamidophenyl)-5-cycl…

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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)	2.52	12.87	-21.75	1	10	0	126	466.523	8	↓ MOL2 SDF SMILES Flexibase

26143724

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(ethyl-isopropyl-amino)phe 2-[[4-(3-acetamidophenyl)-5-cycl…

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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)	3.47	12.96	-20.87	2	8	0	92	492.649	10	↓ MOL2 SDF SMILES Flexibase

4889970

Analogs

4889973
6128643
6128645
16725395
16725397

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-acetylaminophenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide N-(4-acetylaminophenyl)-2-[(5-cy…

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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)	2.49	11.2	-21.03	2	7	0	89	421.526	7	↓ MOL2 SDF SMILES Flexibase

4889973

Analogs

6128643
6128645
16725395
16725397
39741939

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-acetylaminophenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide N-(4-acetylaminophenyl)-2-[(5-cy…

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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)	2.49	11.2	-20.95	2	7	0	89	421.526	7	↓ MOL2 SDF SMILES Flexibase

4890206

Analogs

4890209
4890212
4890215

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-sec-butylphenyl)-propanamide 2-[(5-cyclopropyl-4-phenyl-1,2,4…

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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)	4.61	15.1	-11.46	1	5	0	60	420.582	8	↓ MOL2 SDF SMILES Flexibase

4890209

Analogs

4890212
4890215
4890206

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-sec-butylphenyl)-propanamide 2-[(5-cyclopropyl-4-phenyl-1,2,4…

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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)	4.61	15.06	-11.67	1	5	0	60	420.582	8	↓ MOL2 SDF SMILES Flexibase

4890212

Analogs

4890215
4890206
4890209

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-sec-butylphenyl)-propanamide 2-[(5-cyclopropyl-4-phenyl-1,2,4…

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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)	4.61	15.09	-11.51	1	5	0	60	420.582	8	↓ MOL2 SDF SMILES Flexibase

4890215

Analogs

4890206
4890209
4890212

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-sec-butylphenyl)-propanamide 2-[(5-cyclopropyl-4-phenyl-1,2,4…

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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)	4.61	15.12	-11.68	1	5	0	60	420.582	8	↓ MOL2 SDF SMILES Flexibase

4890232

Analogs

4890334
6474795
7235436
7235437
21683401

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)-propanamide 2-[(5-cyclopropyl-4-phenyl-1,2,4…

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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)	3.18	13.28	-14.03	1	8	0	106	409.471	7	↓ MOL2 SDF SMILES Flexibase

4890234

Analogs

4890334
6474795
7235436
7235437
21683401

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)-propanamide 2-[(5-cyclopropyl-4-phenyl-1,2,4…

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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)	3.18	13.36	-14.36	1	8	0	106	409.471	7	↓ MOL2 SDF SMILES Flexibase

4890334

Analogs

4890232
4890234

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)-acetamide 2-[(5-cyclopropyl-4-phenyl-1,2,4…

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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)	2.82	12.64	-14.69	1	8	0	106	395.444	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 77078
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 = 77078 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=77078&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": "77078"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results