ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

17991721

Analogs

3349168
9507201
9507202

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3,5-dimethylphenyl)-1-[2-[(3R,5S)-3,5-dimethyl-1-piperidyl]-2-oxo-ethyl]sulfanyl-[1,2,4]triazolo[ 4-(3,5-dimethylphenyl)-1-[2-[(3R…

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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)	5.30	17.07	-15.9	0	7	0	73	475.618	4	↓ MOL2 SDF SMILES Flexibase

13256440

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[[4-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]acetyl]piperidi (3R)-1-[2-[[4-(3-methoxyphenyl)-…

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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)	2.69	13.46	-62.44	0	10	-1	122	492.537	6	↓ MOL2 SDF SMILES Flexibase

13256441

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[[4-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]acetyl]piperidi (3S)-1-[2-[[4-(3-methoxyphenyl)-…

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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)	2.69	13.48	-62.57	0	10	-1	122	492.537	6	↓ MOL2 SDF SMILES Flexibase

13256442

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[4-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]acetyl]piperidine-4- 1-[2-[[4-(3-methoxyphenyl)-5-oxo…

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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)	2.69	13.47	-60.57	0	10	-1	122	492.537	6	↓ MOL2 SDF SMILES Flexibase

13256445

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[[4-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]acetyl]piperidi (2R)-1-[2-[[4-(3-methoxyphenyl)-…

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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)	1.36	14.44	-70.56	0	10	-1	122	492.537	6	↓ MOL2 SDF SMILES Flexibase

13256446

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[[4-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]acetyl]piperidi (2S)-1-[2-[[4-(3-methoxyphenyl)-…

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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)	1.36	14.51	-70.71	0	10	-1	122	492.537	6	↓ MOL2 SDF SMILES Flexibase

13256447

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]acetyl]piperidi (3R)-1-[2-[[4-(4-methoxyphenyl)-…

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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)	2.50	13.46	-60.47	0	10	-1	122	492.537	6	↓ MOL2 SDF SMILES Flexibase

13256448

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]acetyl]piperidi (3S)-1-[2-[[4-(4-methoxyphenyl)-…

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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)	2.50	13.46	-60.47	0	10	-1	122	492.537	6	↓ MOL2 SDF SMILES Flexibase

13256451

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]acetyl]piperidi (2R)-1-[2-[[4-(4-methoxyphenyl)-…

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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)	1.17	14.44	-68.37	0	10	-1	122	492.537	6	↓ MOL2 SDF SMILES Flexibase

13256452

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]acetyl]piperidi (2S)-1-[2-[[4-(4-methoxyphenyl)-…

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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)	1.17	14.5	-68.6	0	10	-1	122	492.537	6	↓ MOL2 SDF SMILES Flexibase

13256453

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[[4-(m-tolyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]acetyl]piperidine-3-car (3R)-1-[2-[[4-(m-tolyl)-5-oxo-[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)	3.08	14.84	-60.89	0	9	-1	113	476.538	5	↓ MOL2 SDF SMILES Flexibase

13256454

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[[4-(m-tolyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]acetyl]piperidine-3-car (3S)-1-[2-[[4-(m-tolyl)-5-oxo-[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)	3.08	14.85	-60.9	0	9	-1	113	476.538	5	↓ MOL2 SDF SMILES Flexibase

13256457

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[[4-(m-tolyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]acetyl]piperidine-2-car (2R)-1-[2-[[4-(m-tolyl)-5-oxo-[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)	1.75	15.82	-68.91	0	9	-1	113	476.538	5	↓ MOL2 SDF SMILES Flexibase

13256458

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[[4-(m-tolyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]acetyl]piperidine-2-car (2S)-1-[2-[[4-(m-tolyl)-5-oxo-[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)	1.75	15.89	-69.08	0	9	-1	113	476.538	5	↓ MOL2 SDF SMILES Flexibase

13265714

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]acetyl]piperidine-4- 1-[2-[[4-(4-methoxyphenyl)-5-oxo…

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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)	2.50	13.46	-58.84	0	10	-1	122	492.537	6	↓ MOL2 SDF SMILES Flexibase

13405802

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	3.46	15.36	-61.12	0	9	-1	113	490.565	5	↓ MOL2 SDF SMILES Flexibase

13405806

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	3.46	15.67	-61.11	0	9	-1	113	490.565	5	↓ MOL2 SDF SMILES Flexibase

13405810

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[4-(2,3-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanyl]acetyl]piperidine 1-[2-[[4-(2,3-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)	3.46	15.66	-59.34	0	9	-1	113	490.565	5	↓ MOL2 SDF SMILES Flexibase

13405821

Analogs

Draw Identity 99% 90% 80% 70%

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

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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	16.7	-69.42	0	9	-1	113	490.565	5	↓ MOL2 SDF SMILES Flexibase

13405825

Analogs

Draw Identity 99% 90% 80% 70%

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

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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	16.32	-69.21	0	9	-1	113	490.565	5	↓ MOL2 SDF SMILES Flexibase

13417101

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-3-carbox (3R)-1-[2-[(5-oxo-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)	2.44	14.18	-60.84	0	9	-1	113	462.511	5	↓ MOL2 SDF SMILES Flexibase

13417103

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-3-carbox (3S)-1-[2-[(5-oxo-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)	2.44	14.18	-60.81	0	9	-1	113	462.511	5	↓ MOL2 SDF SMILES Flexibase

13417109

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-2-carbox (2S)-1-[2-[(5-oxo-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)	1.11	15.21	-68.97	0	9	-1	113	462.511	5	↓ MOL2 SDF SMILES Flexibase

13417111

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-2-carbox (2R)-1-[2-[(5-oxo-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)	1.11	15.14	-68.79	0	9	-1	113	462.511	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 42252
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 = 42252 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=42252&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": "42252"        

    });
</script>

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