ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

20894484

Analogs

20894486
20894488
20894492

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[5-(4-methoxyphenyl)-4-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-me (2S)-2-[[5-(4-methoxyphenyl)-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)	4.34	12.11	-15.57	0	7	0	69	452.58	8	↓ MOL2 SDF SMILES Flexibase

20894486

Analogs

20894488
20894492
20894484

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[5-(4-methoxyphenyl)-4-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-me (2R)-2-[[5-(4-methoxyphenyl)-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)	4.34	12.15	-16.25	0	7	0	69	452.58	8	↓ MOL2 SDF SMILES Flexibase

20894488

Analogs

20894492
20894484
20894486

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[5-(4-methoxyphenyl)-4-[[(2R)-tetrahydrofuran-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-me (2S)-2-[[5-(4-methoxyphenyl)-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)	4.34	12.05	-15.71	0	7	0	69	452.58	8	↓ MOL2 SDF SMILES Flexibase

20894492

Analogs

20894484
20894486
20894488

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[5-(4-methoxyphenyl)-4-[[(2R)-tetrahydrofuran-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-me (2R)-2-[[5-(4-methoxyphenyl)-4-[…

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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)	4.34	12.13	-15.4	0	7	0	69	452.58	8	↓ MOL2 SDF SMILES Flexibase

36640586

Analogs

36640588

Draw Identity 99% 90% 80% 70%

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)	4.28	11.52	-21.75	1	9	0	105	496.589	10	↓ MOL2 SDF SMILES Flexibase

36640588

Analogs

36640586

Draw Identity 99% 90% 80% 70%

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)	4.28	11.38	-22.06	1	9	0	105	496.589	10	↓ MOL2 SDF SMILES Flexibase

13413952

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[4-[[2-[[5-(4-chlorophenyl)-4-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl] (E)-3-[4-[[2-[[5-(4-chlorophenyl…

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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)	4.32	11.88	-62.84	1	8	-1	109	497.984	9	↓ MOL2 SDF SMILES Flexibase

13413956

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[4-[[2-[[5-(4-chlorophenyl)-4-[[(2R)-tetrahydrofuran-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl] (E)-3-[4-[[2-[[5-(4-chlorophenyl…

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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)	4.32	11.9	-63.06	1	8	-1	109	497.984	9	↓ MOL2 SDF SMILES Flexibase

13414694

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[4-[[2-[[5-(4-methoxyphenyl)-4-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl (E)-3-[4-[[2-[[5-(4-methoxypheny…

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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	10.66	-64.27	1	9	-1	118	493.565	10	↓ MOL2 SDF SMILES Flexibase

13414697

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[4-[[2-[[5-(4-methoxyphenyl)-4-[[(2R)-tetrahydrofuran-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl (E)-3-[4-[[2-[[5-(4-methoxypheny…

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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	10.68	-64.47	1	9	-1	118	493.565	10	↓ MOL2 SDF SMILES Flexibase

13424467

Analogs

39767177
9059296

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-nitrophenyl)-2-[[5-(4-nitrophenyl)-4-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,2,4-triazol-3-yl]sul N-(3-nitrophenyl)-2-[[5-(4-nitro…

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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)	3.57	12.03	-22.71	1	12	0	161	484.494	9	↓ MOL2 SDF SMILES Flexibase

13424468

Analogs

39767177
9059296

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-nitrophenyl)-2-[[5-(4-nitrophenyl)-4-[[(2R)-tetrahydrofuran-2-yl]methyl]-1,2,4-triazol-3-yl]sul N-(3-nitrophenyl)-2-[[5-(4-nitro…

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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)	3.57	11.88	-23.56	1	12	0	161	484.494	9	↓ MOL2 SDF SMILES Flexibase

13424469

Analogs

9059296

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-nitrophenyl)-2-[[5-(4-nitrophenyl)-4-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,2,4-triazol-3-yl]sul N-(4-nitrophenyl)-2-[[5-(4-nitro…

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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)	3.59	11.82	-19.86	1	12	0	161	484.494	9	↓ MOL2 SDF SMILES Flexibase

16872810

Analogs

9534597
9534599
9534603

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-4-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,2,4-triazol-3 (2R)-N-(2-chlorophenyl)-2-[[5-(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)	4.83	11.94	-12.39	1	6	0	69	460.962	7	↓ MOL2 SDF SMILES Flexibase

16872811

Analogs

9534597
9534599
9534603

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-4-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,2,4-triazol-3 (2S)-N-(2-chlorophenyl)-2-[[5-(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)	4.83	11.85	-12.67	1	6	0	69	460.962	7	↓ MOL2 SDF SMILES Flexibase

16872812

Analogs

9534597
9534599
9534603

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-tetrahydrofuran-2-yl]methyl]-1,2,4-triazol-3 (2R)-N-(2-chlorophenyl)-2-[[5-(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)	4.83	11.93	-12.45	1	6	0	69	460.962	7	↓ MOL2 SDF SMILES Flexibase

16872813

Analogs

9534597
9534599
9534603

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-tetrahydrofuran-2-yl]methyl]-1,2,4-triazol-3 (2S)-N-(2-chlorophenyl)-2-[[5-(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)	4.83	11.95	-12.51	1	6	0	69	460.962	7	↓ MOL2 SDF SMILES Flexibase

16872834

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(3-chloro-2-methyl-phenyl)-2-[[5-(4-fluorophenyl)-4-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,2,4 (2R)-N-(3-chloro-2-methyl-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)	5.23	12.72	-12.44	1	6	0	69	474.989	7	↓ MOL2 SDF SMILES Flexibase

16872835

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(3-chloro-2-methyl-phenyl)-2-[[5-(4-fluorophenyl)-4-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,2,4 (2S)-N-(3-chloro-2-methyl-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)	5.23	12.57	-12.57	1	6	0	69	474.989	7	↓ MOL2 SDF SMILES Flexibase

16872836

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(3-chloro-2-methyl-phenyl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-tetrahydrofuran-2-yl]methyl]-1,2,4 (2R)-N-(3-chloro-2-methyl-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)	5.23	12.48	-12.75	1	6	0	69	474.989	7	↓ MOL2 SDF SMILES Flexibase

16872837

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(3-chloro-2-methyl-phenyl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-tetrahydrofuran-2-yl]methyl]-1,2,4 (2S)-N-(3-chloro-2-methyl-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)	5.23	12.63	-12.83	1	6	0	69	474.989	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 79079
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 = 79079 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=79079&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": "79079"        

    });
</script>

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Structural Results Found: (before additional filtering)

SQL Query Was

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