ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36108828

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)	1.93	9.06	-9.82	0	4	0	47	273.332	4	↓ MOL2 SDF SMILES Flexibase

36108829

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)	1.93	9.62	-13.36	0	4	0	47	273.332	4	↓ MOL2 SDF SMILES Flexibase

65167089

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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	9.19	-22.92	1	6	0	70	357.454	5	↓ MOL2 SDF SMILES Flexibase

65167091

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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	9.04	-22.14	1	6	0	70	357.454	5	↓ MOL2 SDF SMILES Flexibase

65493837

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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)	2.16	7.24	-10.95	0	4	0	39	275.348	3	↓ MOL2 SDF SMILES Flexibase

65493838

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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)	2.16	7.2	-11.68	0	4	0	39	275.348	3	↓ MOL2 SDF SMILES Flexibase

65493841

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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)	2.16	7.19	-11.56	0	4	0	39	275.348	3	↓ MOL2 SDF SMILES Flexibase

65493844

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)	2.16	7.24	-10.81	0	4	0	39	275.348	3	↓ MOL2 SDF SMILES Flexibase

70195154

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)	1.97	6.04	-7.69	2	3	0	46	230.311	1	↓ MOL2 SDF SMILES Flexibase

70195155

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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	6	-8.38	2	3	0	46	230.311	1	↓ MOL2 SDF SMILES Flexibase

70195156

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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	5.99	-8.33	2	3	0	46	230.311	1	↓ MOL2 SDF SMILES Flexibase

70195157

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)	1.97	6.04	-7.59	2	3	0	46	230.311	1	↓ MOL2 SDF SMILES Flexibase

49318702

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)	1.11	4.14	-15.94	1	5	0	66	294.376	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.11	4.22	-46.87	0	5	-1	69	293.368	3	↓ MOL2 SDF SMILES Flexibase

49511049

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)	2.50	8.35	-14.49	1	4	0	49	298.386	5	↓ MOL2 SDF SMILES Flexibase

49511051

Analogs

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Popular Name: ethyl ethyl

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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)	1.32	7.66	-12.5	1	6	0	76	316.357	5	↓ MOL2 SDF SMILES Flexibase

37827831

Analogs

45356527
45370426
45370431
45370438
45370443

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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)	0.68	5.19	-60.99	2	6	-1	104	287.295	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.68	3.53	-19.78	3	6	0	101	288.303	3	↓ MOL2 SDF SMILES Flexibase

37827832

Analogs

45356527
45370426
45370431
45370438
45370443

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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)	0.68	5.38	-50.28	2	6	-1	104	287.295	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.68	3.39	-13.14	3	6	0	101	288.303	3	↓ MOL2 SDF SMILES Flexibase

37827833

Analogs

45356527
45370426
45370431
45370438
45370443

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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)	0.68	5.39	-53.03	2	6	-1	104	287.295	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.68	3.39	-14.28	3	6	0	101	288.303	3	↓ MOL2 SDF SMILES Flexibase

37827834

Analogs

45356527
45370426
45370431
45370438
45370443

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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)	0.68	5.19	-49.65	2	6	-1	104	287.295	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.68	3.32	-17.55	3	6	0	101	288.303	3	↓ MOL2 SDF SMILES Flexibase

37835528

Analogs

34926406
34926407
34926408

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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)	0.90	5.06	-54.57	1	5	-1	81	260.269	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.90	3.08	-15.8	2	5	0	78	261.277	2	↓ MOL2 SDF SMILES Flexibase

37835529

Analogs

34926406
34926407
34926408

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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)	0.90	5.09	-49.44	1	5	-1	81	260.269	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.90	3.1	-10.83	2	5	0	78	261.277	2	↓ MOL2 SDF SMILES Flexibase

37835530

Analogs

34926406
34926407
34926408

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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)	0.90	5.09	-50.09	1	5	-1	81	260.269	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.90	3.11	-11.18	2	5	0	78	261.277	2	↓ MOL2 SDF SMILES Flexibase

37835531

Analogs

34926406
34926407
34926408

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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)	0.90	5.01	-54.32	1	5	-1	81	260.269	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.90	3.08	-15.67	2	5	0	78	261.277	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 52827
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 = 52827 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=52827&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": "52827"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was