ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36130533

Analogs

35480297
35480307

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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)	0.50	2.95	-13.26	0	7	0	72	315.395	5	↓ MOL2 SDF SMILES Flexibase

36146005

Analogs

36780554
36781786
36999641
36999642
37835160

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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)	0.43	1.07	-13.02	1	7	0	83	301.368	5	↓ MOL2 SDF SMILES Flexibase

36863888

Analogs

43411757

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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)	0.74	3.46	-52.93	0	7	-1	86	314.387	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.74	5.82	-74.45	1	7	0	87	315.395	5	↓ MOL2 SDF SMILES Flexibase

36863890

Analogs

43411757

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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)	0.24	2.71	-52.59	0	7	-1	86	300.36	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.24	5.06	-74.15	1	7	0	87	301.368	4	↓ MOL2 SDF SMILES Flexibase

36863891

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)	0.60	3.26	-52.86	0	7	-1	86	314.387	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.60	5.62	-74.3	1	7	0	87	315.395	4	↓ MOL2 SDF SMILES Flexibase

36864019

Analogs

43411757

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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)	0.62	3.51	-52.54	0	7	-1	86	314.387	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.62	5.72	-72.61	1	7	0	87	315.395	5	↓ MOL2 SDF SMILES Flexibase

57931542

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)	-0.32	-0.72	-15.87	2	7	0	89	336.364	5	↓ MOL2 SDF SMILES Flexibase

68913947

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)	0.05	1.39	-49.85	3	5	1	70	244.34	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.05	0.03	-9.66	2	5	0	65	243.332	2	↓ MOL2 SDF SMILES Flexibase

68913953

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)	0.05	1.18	-48.93	3	5	1	70	244.34	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.05	-0.17	-10.49	2	5	0	65	243.332	2	↓ MOL2 SDF SMILES Flexibase

68913959

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)	0.05	1.14	-49.44	3	5	1	70	244.34	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.05	-0.19	-10.89	2	5	0	65	243.332	2	↓ MOL2 SDF SMILES Flexibase

69133616

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)	0.12	3.15	-49.8	2	5	1	59	258.367	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.12	1.78	-9.76	1	5	0	54	257.359	2	↓ MOL2 SDF SMILES Flexibase

69133617

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)	0.12	2.94	-48.9	2	5	1	59	258.367	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.12	1.6	-10.52	1	5	0	54	257.359	2	↓ MOL2 SDF SMILES Flexibase

69133618

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)	0.12	2.91	-49.4	2	5	1	59	258.367	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.12	1.57	-10.97	1	5	0	54	257.359	2	↓ MOL2 SDF SMILES Flexibase

69133789

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)	-0.45	1.21	-55.14	3	7	1	88	315.419	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.45	-0.11	-12.15	2	7	0	83	314.411	3	↓ MOL2 SDF SMILES Flexibase

69133790

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)	-0.45	0.99	-54.88	3	7	1	88	315.419	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.45	-0.33	-13.12	2	7	0	83	314.411	3	↓ MOL2 SDF SMILES Flexibase

69133791

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)	-0.45	0.96	-54.86	3	7	1	88	315.419	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.45	-0.38	-13.12	2	7	0	83	314.411	3	↓ MOL2 SDF SMILES Flexibase

69133971

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)	-0.82	-0.28	-55.07	4	7	1	102	301.392	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.82	-1.61	-12.09	3	7	0	97	300.384	3	↓ MOL2 SDF SMILES Flexibase

69133972

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)	-0.82	-0.5	-54.73	4	7	1	102	301.392	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.82	-1.82	-13.08	3	7	0	97	300.384	3	↓ MOL2 SDF SMILES Flexibase

69133973

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)	-0.82	-0.53	-54.76	4	7	1	102	301.392	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.82	-1.87	-13.09	3	7	0	97	300.384	3	↓ MOL2 SDF SMILES Flexibase

55068946

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)	1.00	4.36	-71.24	2	7	0	98	315.395	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.00	2.51	-50.09	1	7	-1	97	314.387	5	↓ MOL2 SDF SMILES Flexibase

55068948

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)	1.00	4.34	-69.08	2	7	0	98	315.395	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.00	2.49	-50.21	1	7	-1	97	314.387	5	↓ MOL2 SDF SMILES Flexibase

48945970

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)	0.98	3.96	-68	2	7	0	98	315.395	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.98	1.89	-50.47	1	7	-1	97	314.387	4	↓ MOL2 SDF SMILES Flexibase

37835160

Analogs

45703129
22156923
22159162

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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)	-0.83	-0.77	-57.2	1	9	-1	131	336.371	4	↓ MOL2 SDF SMILES Flexibase

37838282

Analogs

22160658
22159162

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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)	0.92	4.7	-69.75	2	7	0	98	315.395	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.92	2.76	-50.01	1	7	-1	97	314.387	5	↓ MOL2 SDF SMILES Flexibase

37838428

Analogs

22157748
35215991
22160130

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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)	0.02	3.16	-53.27	0	7	-1	86	310.355	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.02	5.41	-73.1	1	7	0	87	311.363	4	↓ MOL2 SDF SMILES Flexibase

37838429

Analogs

36170772
22159162
22156923

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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)	-0.04	1.54	-51.99	1	7	-1	97	296.328	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.04	3.8	-72.36	2	7	0	98	297.336	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 63704
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 = 63704 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=63704&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": "63704"        

    });
</script>

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