ZINC 12

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ZINC Item

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13265773

Analogs

13024312

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]acetyl]amino]ben 2-[[2-[[4-(2,5-dimethylphenyl)-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)	5.17	15.86	-58.36	1	9	-1	121	498.544	6	↓ MOL2 SDF SMILES Flexibase

13265927

Analogs

13024315

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]acetyl]amino]ben 4-[[2-[[4-(2,5-dimethylphenyl)-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)	5.04	15.5	-64.06	1	9	-1	121	498.544	6	↓ MOL2 SDF SMILES Flexibase

13266338

Analogs

13024309

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]acetyl]amino]ben 3-[[2-[[4-(2,5-dimethylphenyl)-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)	5.01	15.5	-70.51	1	9	-1	121	498.544	6	↓ MOL2 SDF SMILES Flexibase

23935475

Analogs

10144756
10144757

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[4-(2,6-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]-N-ethyl-N-phen (2R)-2-[[4-(2,6-dimethylphenyl)-…

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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)	6.09	18.62	-16.4	0	7	0	73	497.624	6	↓ MOL2 SDF SMILES Flexibase

23935479

Analogs

10144756
10144757

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[4-(2,6-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]-N-ethyl-N-phen (2S)-2-[[4-(2,6-dimethylphenyl)-…

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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)	6.09	18.94	-16.96	0	7	0	73	497.624	6	↓ MOL2 SDF SMILES Flexibase

3590464

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-isopropyl-2-[(5-keto-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)thio]-N-phenyl-acetamide N-isopropyl-2-[(5-keto-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)	4.80	17.25	-16.63	0	7	0	73	469.57	6	↓ MOL2 SDF SMILES Flexibase

3590466

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-keto-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)thio]-N-methyl-N-phenyl-acetamide 2-[(5-keto-4-phenyl-[1,2,4]triaz…

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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	2.94	-17.38	0	7	0	72	441.516	5	↓ MOL2 SDF SMILES Flexibase

3590467

Analogs

9130990

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-keto-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)thio]-N-(3-methoxyphenyl)acetamide 2-[(5-keto-4-phenyl-[1,2,4]triaz…

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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)	3.91	13.52	-19.6	1	8	0	91	457.515	6	↓ MOL2 SDF SMILES Flexibase

3590487

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-2-[(5-keto-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)thio]-N-phenyl-acetamide N-ethyl-2-[(5-keto-4-phenyl-[1,2…

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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)	4.50	3.17	-17	0	7	0	72	455.543	6	↓ MOL2 SDF SMILES Flexibase

16869573

Analogs

21627022
21627028
9558792

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(2,5-dimethylphenyl)-2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]s (2R)-N-(2,5-dimethylphenyl)-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)	6.32	18.12	-17.15	1	7	0	81	497.624	5	↓ MOL2 SDF SMILES Flexibase

16869574

Analogs

21627022
21627028
9558792

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(2,5-dimethylphenyl)-2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]s (2S)-N-(2,5-dimethylphenyl)-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)	6.32	18.07	-16.9	1	7	0	81	497.624	5	↓ MOL2 SDF SMILES Flexibase

16869575

Analogs

9558792

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(2,4-dimethylphenyl)-2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]s (2R)-N-(2,4-dimethylphenyl)-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)	6.32	18.06	-16.97	1	7	0	81	497.624	5	↓ MOL2 SDF SMILES Flexibase

16869576

Analogs

9558792

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(2,4-dimethylphenyl)-2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]s (2S)-N-(2,4-dimethylphenyl)-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)	6.32	18.07	-16.87	1	7	0	81	497.624	5	↓ MOL2 SDF SMILES Flexibase

16869579

Analogs

21626569
21626575
21627047
21627053

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]-N-(4-methoxyph (2R)-2-[[4-(2,5-dimethylphenyl)-…

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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)	5.55	15.84	-18.48	1	8	0	91	499.596	6	↓ MOL2 SDF SMILES Flexibase

16869580

Analogs

21626569
21626575
21627047
21627053

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]-N-(4-methoxyph (2S)-2-[[4-(2,5-dimethylphenyl)-…

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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)	5.55	15.84	-18.58	1	8	0	91	499.596	6	↓ MOL2 SDF SMILES Flexibase

16869581

Analogs

16724660
16724662

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]-N-(3-fluorophe (2R)-2-[[4-(2,5-dimethylphenyl)-…

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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)	5.63	16.6	-19.15	1	7	0	81	487.56	5	↓ MOL2 SDF SMILES Flexibase

16869582

Analogs

21626596
21626601
16724660
16724662

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]-N-(3-fluorophe (2S)-2-[[4-(2,5-dimethylphenyl)-…

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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)	5.63	16.63	-16.72	1	7	0	81	487.56	5	↓ MOL2 SDF SMILES Flexibase

16869593

Analogs

9558792

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(2,6-dimethylphenyl)-2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]s (2R)-N-(2,6-dimethylphenyl)-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)	5.35	18.14	-16.84	1	7	0	81	497.624	5	↓ MOL2 SDF SMILES Flexibase

16869594

Analogs

9558792

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(2,6-dimethylphenyl)-2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]s (2S)-N-(2,6-dimethylphenyl)-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)	5.35	18.11	-16.61	1	7	0	81	497.624	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 124093
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 = 124093 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=124093&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": "124093"        

    });
</script>

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Structural Results Found: (before additional filtering)

SQL Query Was

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