ZINC 12

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ZINC Item

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13256106

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3-allyl-7-chloro-4-oxo-quinazolin-2-yl)sulfanylmethyl]-3-methyl-6-oxo-7H-thieno[5,4-b]pyridine-2 4-[(3-allyl-7-chloro-4-oxo-quina…

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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)	4.71	10.4	-46.32	1	7	-1	108	472.955	6	↓ MOL2 SDF SMILES Flexibase

13260213

Analogs

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Popular Name: 4-[(6-chloro-3-isobutyl-4-oxo-quinazolin-2-yl)sulfanylmethyl]-3-methyl-6-oxo-7H-thieno[5,4-b]pyridin 4-[(6-chloro-3-isobutyl-4-oxo-qu…

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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)	5.19	10.66	-46.55	1	7	-1	108	488.998	6	↓ MOL2 SDF SMILES Flexibase

13260341

Analogs

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Popular Name: 4-[(3-allyl-6-chloro-4-oxo-quinazolin-2-yl)sulfanylmethyl]-3-methyl-6-oxo-7H-thieno[5,4-b]pyridine-2 4-[(3-allyl-6-chloro-4-oxo-quina…

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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)	4.71	10.39	-46.84	1	7	-1	108	472.955	6	↓ MOL2 SDF SMILES Flexibase

13409713

Analogs

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Popular Name: 4-[(3-isopentyl-4-oxo-quinazolin-2-yl)sulfanylmethyl]-3-methyl-6-oxo-7H-thieno[5,4-b]pyridine-2-carb 4-[(3-isopentyl-4-oxo-quinazolin…

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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	11.37	-48.81	1	7	-1	108	468.58	7	↓ MOL2 SDF SMILES Flexibase

13410554

Analogs

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Popular Name: 4-[[3-(3-hydroxypropyl)-4-oxo-quinazolin-2-yl]sulfanylmethyl]-3-methyl-6-oxo-7H-thieno[5,4-b]pyridin 4-[[3-(3-hydroxypropyl)-4-oxo-qu…

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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)	3.05	6.74	-52.73	2	8	-1	128	456.525	7	↓ MOL2 SDF SMILES Flexibase

13410613

Analogs

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Popular Name: 4-[[3-(3-methoxypropyl)-4-oxo-quinazolin-2-yl]sulfanylmethyl]-3-methyl-6-oxo-7H-thieno[5,4-b]pyridin 4-[[3-(3-methoxypropyl)-4-oxo-qu…

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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)	3.67	9.15	-51.67	1	8	-1	117	470.552	8	↓ MOL2 SDF SMILES Flexibase

13413146

Analogs

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Popular Name: 4-[(3-hexyl-4-oxo-quinazolin-2-yl)sulfanylmethyl]-3-methyl-6-oxo-7H-thieno[5,4-b]pyridine-2-carboxyl 4-[(3-hexyl-4-oxo-quinazolin-2-y…

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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)	5.86	12.42	-48.52	1	7	-1	108	482.607	9	↓ MOL2 SDF SMILES Flexibase

13413390

Analogs

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Popular Name: 4-[(3-butyl-4-oxo-quinazolin-2-yl)sulfanylmethyl]-3-methyl-6-oxo-7H-thieno[5,4-b]pyridine-2-carboxyl 4-[(3-butyl-4-oxo-quinazolin-2-y…

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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)	4.85	10.86	-48.71	1	7	-1	108	454.553	7	↓ MOL2 SDF SMILES Flexibase

13413446

Analogs

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Popular Name: 3-methyl-6-oxo-4-[(4-oxo-3-propyl-quinazolin-2-yl)sulfanylmethyl]-7H-thieno[5,4-b]pyridine-2-carboxy 3-methyl-6-oxo-4-[(4-oxo-3-propy…

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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)	4.29	10.08	-48.8	1	7	-1	108	440.526	6	↓ MOL2 SDF SMILES Flexibase

13413689

Analogs

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Popular Name: 4-[[3-(2-methoxyethyl)-4-oxo-quinazolin-2-yl]sulfanylmethyl]-3-methyl-6-oxo-7H-thieno[5,4-b]pyridine 4-[[3-(2-methoxyethyl)-4-oxo-qui…

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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)	3.40	8.87	-50.59	1	8	-1	117	456.525	7	↓ MOL2 SDF SMILES Flexibase

13413769

Analogs

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Popular Name: 4-[(3-isobutyl-4-oxo-quinazolin-2-yl)sulfanylmethyl]-3-methyl-6-oxo-7H-thieno[5,4-b]pyridine-2-carbo 4-[(3-isobutyl-4-oxo-quinazolin-…

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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)	4.54	10.15	-48.44	1	7	-1	108	454.553	6	↓ MOL2 SDF SMILES Flexibase

13414700

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3-allyl-4-oxo-quinazolin-2-yl)sulfanylmethyl]-3-methyl-6-oxo-7H-thieno[5,4-b]pyridine-2-carboxyl 4-[(3-allyl-4-oxo-quinazolin-2-y…

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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)	4.06	9.9	-48.8	1	7	-1	108	438.51	6	↓ MOL2 SDF SMILES Flexibase

13415195

Analogs

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Popular Name: 4-[[3-(3-ethoxypropyl)-4-oxo-quinazolin-2-yl]sulfanylmethyl]-3-methyl-6-oxo-7H-thieno[5,4-b]pyridine 4-[[3-(3-ethoxypropyl)-4-oxo-qui…

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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)	4.05	10.12	-49.62	1	8	-1	117	484.579	9	↓ MOL2 SDF SMILES Flexibase

13416970

Analogs

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Popular Name: 4-[(3-ethyl-4-oxo-quinazolin-2-yl)sulfanylmethyl]-3-methyl-6-oxo-7H-thieno[5,4-b]pyridine-2-carboxyl 4-[(3-ethyl-4-oxo-quinazolin-2-y…

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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)	3.79	9.32	-49.02	1	7	-1	108	426.499	5	↓ MOL2 SDF SMILES Flexibase

13417020

Analogs

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Popular Name: 4-[[3-[(1R)-2-methoxy-1-methyl-ethyl]-4-oxo-quinazolin-2-yl]sulfanylmethyl]-3-methyl-6-oxo-7H-thieno 4-[[3-[(1R)-2-methoxy-1-methyl-e…

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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)	3.76	10.4	-49.17	1	8	-1	117	470.552	7	↓ MOL2 SDF SMILES Flexibase

13417022

Analogs

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Popular Name: 4-[[3-[(1S)-2-methoxy-1-methyl-ethyl]-4-oxo-quinazolin-2-yl]sulfanylmethyl]-3-methyl-6-oxo-7H-thieno 4-[[3-[(1S)-2-methoxy-1-methyl-e…

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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)	3.76	10.36	-49.67	1	8	-1	117	470.552	7	↓ MOL2 SDF SMILES Flexibase

13418171

Analogs

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Popular Name: 4-[(3-isopropyl-4-oxo-quinazolin-2-yl)sulfanylmethyl]-3-methyl-6-oxo-7H-thieno[5,4-b]pyridine-2-carb 4-[(3-isopropyl-4-oxo-quinazolin…

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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)	4.15	9.83	-48.44	1	7	-1	108	440.526	5	↓ MOL2 SDF SMILES Flexibase

13425869

Analogs

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Popular Name: 4-[(7-chloro-4-oxo-3-propyl-quinazolin-2-yl)sulfanylmethyl]-3-methyl-6-oxo-7H-thieno[5,4-b]pyridine- 4-[(7-chloro-4-oxo-3-propyl-quin…

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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)	4.95	10.59	-46.15	1	7	-1	108	474.971	6	↓ MOL2 SDF SMILES Flexibase

13426047

Analogs

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Popular Name: 4-[[3-(3-isopropoxypropyl)-4-oxo-quinazolin-2-yl]sulfanylmethyl]-3-methyl-6-oxo-7H-thieno[5,4-b]pyri 4-[[3-(3-isopropoxypropyl)-4-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)	4.41	10.86	-51.98	1	8	-1	117	498.606	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 118888
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 = 118888 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=118888&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": "118888"        

    });
</script>

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SQL Query Was

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