ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

11983322

Analogs

20598769

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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)	2.96	-0.92	-116.2	3	8	2	82	432.565	9	↓ MOL2 SDF SMILES Flexibase

11986112

Analogs

28444918

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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)	1.59	-3.16	-104.87	4	4	2	48	286.423	3	↓ MOL2 SDF SMILES Flexibase

11986121

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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)	2.29	-2.86	-105.58	4	4	2	48	300.45	3	↓ MOL2 SDF SMILES Flexibase

11986123

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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	-3.04	-104.98	4	4	2	48	300.45	3	↓ MOL2 SDF SMILES Flexibase

11986297

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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)	2.13	-2.97	-172.2	5	4	3	49	301.458	4	↓ MOL2 SDF SMILES Flexibase

11986487

Analogs

20271139
35290526
39981780

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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)	3.07	1.16	-36.9	1	4	1	44	281.383	1	↓ MOL2 SDF SMILES Flexibase

11986488

Analogs

20271141

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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)	2.76	1.07	-36.82	1	4	1	44	281.383	1	↓ MOL2 SDF SMILES Flexibase

11986692

Analogs

19801638
34682026

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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)	2.57	1.3	-41.68	1	4	1	44	281.383	2	↓ MOL2 SDF SMILES Flexibase

11986697

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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)	3.27	1.6	-41.77	1	4	1	44	295.41	2	↓ MOL2 SDF SMILES Flexibase

11986699

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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)	2.97	1.41	-43.21	1	4	1	44	295.41	2	↓ MOL2 SDF SMILES Flexibase

11986886

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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)	2.49	1.42	-42.47	1	4	1	44	295.41	3	↓ MOL2 SDF SMILES Flexibase

11987065

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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)	2.20	0.13	-79.09	2	5	1	62	286.355	2	↓ MOL2 SDF SMILES Flexibase

11987069

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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)	2.88	0.44	-78.94	2	5	1	62	300.382	2	↓ MOL2 SDF SMILES Flexibase

11987076

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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)	2.58	0.65	-77.89	2	5	1	62	300.382	2	↓ MOL2 SDF SMILES Flexibase

11987079

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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)	2.67	0.28	-80.35	2	5	1	62	300.382	3	↓ MOL2 SDF SMILES Flexibase

11987081

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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)	2.58	0.62	-77.46	2	5	1	62	300.382	2	↓ MOL2 SDF SMILES Flexibase

11999697

Analogs

20780528

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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)	3.31	-1.19	-105.52	3	6	2	64	372.513	6	↓ MOL2 SDF SMILES Flexibase

55042310

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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)	4.39	10.3	-15.64	0	4	0	36	357.523	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.39	10.61	-34.92	1	4	1	38	358.531	3	↓ MOL2 SDF SMILES Flexibase

69669963

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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)	2.28	8.17	-13.09	0	5	0	60	314.776	1	↓ MOL2 SDF SMILES Flexibase

55066541

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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	7.97	-37.08	3	4	1	47	285.415	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	6.09	-6.78	2	4	0	45	284.407	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.54	8.29	-87.01	4	4	2	48	286.423	3	↓ MOL2 SDF SMILES Flexibase

55066543

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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	7.98	-37.16	3	4	1	47	285.415	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	6.12	-6.81	2	4	0	45	284.407	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.54	8.29	-87.07	4	4	2	48	286.423	3	↓ MOL2 SDF SMILES Flexibase

55073896

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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)	1.95	3.56	-29.54	2	6	1	59	332.424	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	3.25	-12.02	1	6	0	58	331.416	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	5.56	-42.66	2	6	1	59	332.424	5	↓ MOL2 SDF SMILES Flexibase

71389978

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)	0.97	6.73	-91.65	5	5	2	72	285.395	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.97	5.51	-8.29	3	5	0	69	283.379	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.97	7.75	-31.63	4	5	1	70	284.387	3	↓ MOL2 SDF SMILES Flexibase

55085616

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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)	2.45	8.32	-39.08	3	4	1	47	285.415	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.45	6.4	-6.98	2	4	0	45	284.407	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.45	8.63	-89.45	4	4	2	48	286.423	3	↓ MOL2 SDF SMILES Flexibase

71389924

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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)	0.59	6.07	-92.49	5	5	2	72	271.368	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.59	4.72	-8.53	3	5	0	69	269.352	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.59	7.09	-33.11	4	5	1	70	270.36	2	↓ MOL2 SDF SMILES Flexibase

71389922

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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)	0.52	6.04	-35.76	4	6	1	79	286.359	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.52	3.68	-9.02	3	6	0	78	285.351	2	↓ MOL2 SDF SMILES Flexibase

69775681

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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)	2.22	8.38	-15.94	0	6	0	69	344.802	3	↓ MOL2 SDF SMILES Flexibase

71389817

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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)	2.63	9.93	-33.25	1	4	1	44	281.383	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.63	7.54	-7.18	0	4	0	43	280.375	2	↓ MOL2 SDF SMILES Flexibase

71389741

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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)	2.84	10.17	-35.46	1	4	1	44	281.383	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	7.94	-7.32	0	4	0	43	280.375	3	↓ MOL2 SDF SMILES Flexibase

37336730

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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)	2.46	9.48	-67.66	1	5	0	61	285.347	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	7.27	-48.1	0	5	-1	59	284.339	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	7.55	-38.78	1	5	0	61	285.347	3	↓ MOL2 SDF SMILES Flexibase

67975624

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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)	0.06	8.25	-46.27	1	6	0	70	301.346	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.06	8.62	-60.12	2	6	1	71	302.354	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 64774
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 = 64774 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=64774&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": "64774"        

    });
</script>

ZINC 12

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