ZINC 12

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ZINC Item

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54702234

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-N-[4-[(2R)-4-oxo-3-prop-2-ynyl-1,2-dihydroquinazolin-2-yl]thiazol-2-yl]acetamide N-ethyl-N-[4-[(2R)-4-oxo-3-prop-…

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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)	1.44	8.11	-23.92	1	6	0	66	354.435	4	↓ MOL2 SDF SMILES Flexibase

54702235

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-N-[4-[(2S)-4-oxo-3-prop-2-ynyl-1,2-dihydroquinazolin-2-yl]thiazol-2-yl]acetamide N-ethyl-N-[4-[(2S)-4-oxo-3-prop-…

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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)	1.44	8.6	-24.78	1	6	0	66	354.435	4	↓ MOL2 SDF SMILES Flexibase

60523380

Analogs

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Popular Name: (2S)-8-methyl-2-thiazol-4-yl-2,3-dihydro-1H-quinazolin-4-one (2S)-8-methyl-2-thiazol-4-yl-2,3…

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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)	1.00	3	-10.08	2	4	0	54	245.307	1	↓ MOL2 SDF SMILES Flexibase

67454312

Analogs

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Popular Name: (2R)-6-chloro-3-ethyl-2-thiazol-4-yl-1,2-dihydroquinazolin-4-one (2R)-6-chloro-3-ethyl-2-thiazol-…

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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)	2.34	5.76	-14.24	1	4	0	45	293.779	2	↓ MOL2 SDF SMILES Flexibase

67454314

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-6-chloro-3-ethyl-2-thiazol-4-yl-1,2-dihydroquinazolin-4-one (2S)-6-chloro-3-ethyl-2-thiazol-…

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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)	2.34	6.31	-14.47	1	4	0	45	293.779	2	↓ MOL2 SDF SMILES Flexibase

49067363

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(2-ethylthiazol-4-yl)-2,3-dihydro-1H-quinazolin-4-one (2R)-2-(2-ethylthiazol-4-yl)-2,3…

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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)	1.83	3.69	-10.09	2	4	0	54	259.334	2	↓ MOL2 SDF SMILES Flexibase

49067365

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(2-ethylthiazol-4-yl)-2,3-dihydro-1H-quinazolin-4-one (2S)-2-(2-ethylthiazol-4-yl)-2,3…

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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)	1.83	3.69	-9.98	2	4	0	54	259.334	2	↓ MOL2 SDF SMILES Flexibase

49067366

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(2-tert-butylthiazol-4-yl)-2,3-dihydro-1H-quinazolin-4-one (2R)-2-(2-tert-butylthiazol-4-yl…

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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)	2.98	4.74	-13.33	2	4	0	54	287.388	2	↓ MOL2 SDF SMILES Flexibase

49067368

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(2-tert-butylthiazol-4-yl)-2,3-dihydro-1H-quinazolin-4-one (2S)-2-(2-tert-butylthiazol-4-yl…

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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)	2.98	4.74	-13.35	2	4	0	54	287.388	2	↓ MOL2 SDF SMILES Flexibase

49067370

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(2-ethylthiazol-4-yl)-1-methyl-2,3-dihydroquinazolin-4-one (2R)-2-(2-ethylthiazol-4-yl)-1-m…

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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)	2.07	5.44	-9.98	1	4	0	45	273.361	2	↓ MOL2 SDF SMILES Flexibase

49067372

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(2-ethylthiazol-4-yl)-1-methyl-2,3-dihydroquinazolin-4-one (2S)-2-(2-ethylthiazol-4-yl)-1-m…

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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)	2.07	5.41	-10.03	1	4	0	45	273.361	2	↓ MOL2 SDF SMILES Flexibase

49067379

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(2-ethylthiazol-4-yl)-3-methyl-1,2-dihydroquinazolin-4-one (2R)-2-(2-ethylthiazol-4-yl)-3-m…

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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)	1.60	5.76	-13.9	1	4	0	45	273.361	2	↓ MOL2 SDF SMILES Flexibase

49067381

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(2-ethylthiazol-4-yl)-3-methyl-1,2-dihydroquinazolin-4-one (2S)-2-(2-ethylthiazol-4-yl)-3-m…

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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)	1.60	5.77	-13.86	1	4	0	45	273.361	2	↓ MOL2 SDF SMILES Flexibase

49067399

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-ethyl-2-(2-ethylthiazol-4-yl)-1,2-dihydroquinazolin-4-one (2R)-3-ethyl-2-(2-ethylthiazol-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)	1.98	6.74	-13.76	1	4	0	45	287.388	3	↓ MOL2 SDF SMILES Flexibase

49067401

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-ethyl-2-(2-ethylthiazol-4-yl)-1,2-dihydroquinazolin-4-one (2S)-3-ethyl-2-(2-ethylthiazol-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)	1.98	6.73	-13.8	1	4	0	45	287.388	3	↓ MOL2 SDF SMILES Flexibase

49067403

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-6-chloro-2-(2-ethylthiazol-4-yl)-3-methyl-1,2-dihydroquinazolin-4-one (2R)-6-chloro-2-(2-ethylthiazol-…

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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)	2.26	6.27	-14.3	1	4	0	45	307.806	2	↓ MOL2 SDF SMILES Flexibase

49067405

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-6-chloro-2-(2-ethylthiazol-4-yl)-3-methyl-1,2-dihydroquinazolin-4-one (2S)-6-chloro-2-(2-ethylthiazol-…

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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)	2.26	6.27	-14.23	1	4	0	45	307.806	2	↓ MOL2 SDF SMILES Flexibase

49067409

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-7-chloro-2-(2-ethylthiazol-4-yl)-3-methyl-1,2-dihydroquinazolin-4-one (2R)-7-chloro-2-(2-ethylthiazol-…

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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)	2.26	6.28	-11.48	1	4	0	45	307.806	2	↓ MOL2 SDF SMILES Flexibase

49067411

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-7-chloro-2-(2-ethylthiazol-4-yl)-3-methyl-1,2-dihydroquinazolin-4-one (2S)-7-chloro-2-(2-ethylthiazol-…

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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)	2.26	6.28	-11.49	1	4	0	45	307.806	2	↓ MOL2 SDF SMILES Flexibase

67963308

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-allyl-2-(2-tert-butylthiazol-4-yl)-1,2-dihydroquinazolin-4-one (2R)-3-allyl-2-(2-tert-butylthia…

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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	8.42	-13.28	1	4	0	45	327.453	4	↓ MOL2 SDF SMILES Flexibase

67963396

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(2-tert-butylthiazol-4-yl)-3-methyl-1,2-dihydroquinazolin-4-one (2S)-2-(2-tert-butylthiazol-4-yl…

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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)	2.75	6.74	-9.93	1	4	0	45	301.415	2	↓ MOL2 SDF SMILES Flexibase

67963608

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(2-tert-butylthiazol-4-yl)-7-chloro-2,3-dihydro-1H-quinazolin-4-one (2R)-2-(2-tert-butylthiazol-4-yl…

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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)	3.63	5.26	-11.14	2	4	0	54	321.833	2	↓ MOL2 SDF SMILES Flexibase

67963610

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(2-tert-butylthiazol-4-yl)-7-chloro-2,3-dihydro-1H-quinazolin-4-one (2S)-2-(2-tert-butylthiazol-4-yl…

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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)	3.63	5.26	-11.1	2	4	0	54	321.833	2	↓ MOL2 SDF SMILES Flexibase

67963693

Analogs

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Popular Name: (2S)-2-(2-tert-butylthiazol-4-yl)-6-chloro-3-methyl-1,2-dihydroquinazolin-4-one (2S)-2-(2-tert-butylthiazol-4-yl…

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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)	3.41	7.25	-9.75	1	4	0	45	335.86	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 126972
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 = 126972 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=126972&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": "126972"        

    });
</script>

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