ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36330967

Analogs

38002377
38002378

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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)	2.25	4.13	-51.06	2	3	1	51	274.431	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	3.28	-10.62	1	3	0	46	273.423	4	↓ MOL2 SDF SMILES Flexibase

36330969

Analogs

38002377
38002378

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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)	2.25	3.94	-53.56	2	3	1	51	274.431	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	2.87	-12.63	1	3	0	46	273.423	4	↓ MOL2 SDF SMILES Flexibase

36330986

Analogs

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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)	1.41	3.62	-58.95	2	3	1	51	260.404	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	2.43	-12.85	1	3	0	46	259.396	3	↓ MOL2 SDF SMILES Flexibase

36330992

Analogs

37982778
37982779

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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)	1.99	3.41	-63.93	2	3	1	51	280.822	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	2.22	-13.18	1	3	0	46	279.814	3	↓ MOL2 SDF SMILES Flexibase

36331265

Analogs

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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)	1.56	3.35	-58.35	2	3	1	51	260.404	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.56	2.15	-12.25	1	3	0	46	259.396	3	↓ MOL2 SDF SMILES Flexibase

36331408

Analogs

37985196
38002377
38002378

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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	3.51	-64.13	2	3	1	51	325.273	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.12	2.33	-13.28	1	3	0	46	324.265	3	↓ MOL2 SDF SMILES Flexibase

36331426

Analogs

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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)	2.55	3.96	-56.64	2	3	1	51	294.849	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	2.94	-11.29	1	3	0	46	293.841	3	↓ MOL2 SDF SMILES Flexibase

36331428

Analogs

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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)	2.55	3.93	-58.71	2	3	1	51	294.849	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	2.88	-13.21	1	3	0	46	293.841	3	↓ MOL2 SDF SMILES Flexibase

36331492

Analogs

41203403

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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)	1.97	4.16	-52.45	2	3	1	51	274.431	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	3.12	-11.71	1	3	0	46	273.423	3	↓ MOL2 SDF SMILES Flexibase

36331494

Analogs

41203403

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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)	1.97	4.15	-52.42	2	3	1	51	274.431	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	3.14	-10.94	1	3	0	46	273.423	3	↓ MOL2 SDF SMILES Flexibase

36331728

Analogs

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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)	1.92	3.39	-62.21	2	3	1	51	325.273	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	2.2	-12.53	1	3	0	46	324.265	3	↓ MOL2 SDF SMILES Flexibase

36331909

Analogs

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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	4.41	-59.07	2	3	1	51	274.431	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	3.21	-12.65	1	3	0	46	273.423	4	↓ MOL2 SDF SMILES Flexibase

37076655

Analogs

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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)	1.19	3.25	-13.5	1	5	0	72	317.432	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.19	4.17	-49.35	2	5	1	77	318.44	6	↓ MOL2 SDF SMILES Flexibase

37076656

Analogs

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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)	1.19	2.97	-12.37	1	5	0	72	317.432	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.19	4.18	-49.33	2	5	1	77	318.44	6	↓ MOL2 SDF SMILES Flexibase

37088321

Analogs

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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)	0.89	3.87	-40.68	2	5	0	91	303.405	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.89	2.76	-49.77	1	5	-1	86	302.397	5	↓ MOL2 SDF SMILES Flexibase

37088322

Analogs

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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)	0.89	4.11	-43.14	2	5	0	91	303.405	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.89	3.24	-51.61	1	5	-1	86	302.397	5	↓ MOL2 SDF SMILES Flexibase

70090256

Analogs

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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	3.89	-52.28	2	3	1	51	274.431	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.12	2.83	-11.76	1	3	0	46	273.423	3	↓ MOL2 SDF SMILES Flexibase

70090257

Analogs

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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	3.85	-52.38	2	3	1	51	274.431	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.12	2.87	-10.99	1	3	0	46	273.423	3	↓ MOL2 SDF SMILES Flexibase

41203403

Analogs

41203406
36331492
36331494

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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)	2.54	4.92	-54.49	2	3	1	51	288.458	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	3.89	-12.7	1	3	0	46	287.45	4	↓ MOL2 SDF SMILES Flexibase

41203406

Analogs

41203403

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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)	2.54	4.94	-52.53	2	3	1	51	288.458	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	3.94	-10.74	1	3	0	46	287.45	4	↓ MOL2 SDF SMILES Flexibase

49541493

Analogs

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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)	2.81	4.91	-52.25	2	3	1	51	288.458	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	4.01	-10.68	1	3	0	46	287.45	5	↓ MOL2 SDF SMILES Flexibase

49541494

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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)	2.81	4.71	-54.86	2	3	1	51	288.458	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	3.69	-12.25	1	3	0	46	287.45	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 88851
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 = 88851 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=88851&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": "88851"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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