ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

18971815

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[5-[(5-bromo-2-methoxy-phenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]pyridine 4-[5-[(5-bromo-2-methoxy-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)	4.92	11.96	-11.08	0	6	0	62	483.391	7	↓ MOL2 SDF SMILES Flexibase

13272383

Analogs

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Popular Name: 3-[[4-(p-tolyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic 3-[[4-(p-tolyl)-5-(4-pyridyl)-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)	4.41	12.96	-57.64	0	6	-1	84	401.471	6	↓ MOL2 SDF SMILES Flexibase

23013932

Analogs

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Popular Name: 4-[5-[[4-(difluoromethoxy)-3-methoxy-phenyl]methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]p 4-[5-[[4-(difluoromethoxy)-3-met…

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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)	4.33	11.48	-13.97	0	7	0	71	470.501	9	↓ MOL2 SDF SMILES Flexibase

949964

Analogs

3355309

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Popular Name: 4-[4-(4-bromophenyl)-5-[(2-fluorobenzyl)thio]-1,2,4-triazol-3-yl]pyridine 4-[4-(4-bromophenyl)-5-[(2-fluor…

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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)	5.00	13.33	-9.81	0	4	0	44	441.329	5	↓ MOL2 SDF SMILES Flexibase

1784581

Analogs

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Popular Name: 4-[5-[(4-bromobenzyl)thio]-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]pyridine 4-[5-[(4-bromobenzyl)thio]-4-(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)	5.56	0.49	-8.34	0	4	0	43	457.784	5	↓ MOL2 SDF SMILES Flexibase

16861762

Analogs

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Popular Name: 4-[4-(4-methoxyphenyl)-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]pyridine 4-[4-(4-methoxyphenyl)-5-[(1S)-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)	4.43	13.25	-14.16	0	8	0	99	433.493	7	↓ MOL2 SDF SMILES Flexibase

16861763

Analogs

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Popular Name: 4-[4-(4-methoxyphenyl)-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]pyridine 4-[4-(4-methoxyphenyl)-5-[(1R)-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)	4.43	13.25	-13.91	0	8	0	99	433.493	7	↓ MOL2 SDF SMILES Flexibase

16861765

Analogs

4146124

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Popular Name: 4-[5-[(5-chloro-2-methoxy-phenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]pyridine 4-[5-[(5-chloro-2-methoxy-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)	4.79	11.85	-11.09	0	6	0	62	438.94	7	↓ MOL2 SDF SMILES Flexibase

37285166

Analogs

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Popular Name: 4-[[5-(4-pyridyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic 4-[[5-(4-pyridyl)-4-[3-(trifluor…

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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)	5.07	14.27	-54.77	0	6	-1	84	455.441	7	↓ MOL2 SDF SMILES Flexibase

37285174

Analogs

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Popular Name: 4-[[4-(4-fluorophenyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[(1R)-1-methylpropyl]benza 4-[[4-(4-fluorophenyl)-5-(4-pyri…

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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)	4.64	13.6	-14.49	1	6	0	73	461.566	8	↓ MOL2 SDF SMILES Flexibase

37285175

Analogs

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Popular Name: 4-[[4-(4-fluorophenyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[(1S)-1-methylpropyl]benza 4-[[4-(4-fluorophenyl)-5-(4-pyri…

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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)	4.64	13.6	-14.54	1	6	0	73	461.566	8	↓ MOL2 SDF SMILES Flexibase

37285180

Analogs

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Popular Name: N-(2-methoxyethyl)-4-[[4-(p-tolyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide N-(2-methoxyethyl)-4-[[4-(p-toly…

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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)	3.70	11.57	-15.73	1	7	0	82	459.575	9	↓ MOL2 SDF SMILES Flexibase

37285181

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-methylpropyl]-4-[[4-(p-tolyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide N-[(1R)-1-methylpropyl]-4-[[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)	4.92	14.21	-15.23	1	6	0	73	457.603	8	↓ MOL2 SDF SMILES Flexibase

37285182

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-methylpropyl]-4-[[4-(p-tolyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide N-[(1S)-1-methylpropyl]-4-[[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)	4.92	14.21	-15.24	1	6	0	73	457.603	8	↓ MOL2 SDF SMILES Flexibase

37285183

Analogs

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Popular Name: 4-[[4-(3-chlorophenyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-isobutyl-benzamide 4-[[4-(3-chlorophenyl)-5-(4-pyri…

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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)	5.25	13.8	-15.22	1	6	0	73	478.021	8	↓ MOL2 SDF SMILES Flexibase

37285185

Analogs

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Popular Name: 4-[[4-(3-chlorophenyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide 4-[[4-(3-chlorophenyl)-5-(4-pyri…

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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)	4.12	11.37	-15.95	1	7	0	82	479.993	9	↓ MOL2 SDF SMILES Flexibase

37285188

Analogs

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Popular Name: 4-[[4-(4-methoxyphenyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[(1R)-1-methylpropyl]benz 4-[[4-(4-methoxyphenyl)-5-(4-pyr…

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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)	4.53	12.82	-15.42	1	7	0	82	473.602	9	↓ MOL2 SDF SMILES Flexibase

37285189

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[4-(4-methoxyphenyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[(1S)-1-methylpropyl]benz 4-[[4-(4-methoxyphenyl)-5-(4-pyr…

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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)	4.53	12.82	-15.41	1	7	0	82	473.602	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 45544
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 = 45544 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=45544&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": "45544"        

    });
</script>

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Structural Results Found: (before additional filtering)

SQL Query Was

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