ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

50907073

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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)	2.77	8.08	-11.56	1	4	0	49	271.364	3	↓ MOL2 SDF SMILES Flexibase

51750812

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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)	1.85	7.2	-15.21	1	4	0	49	257.337	1	↓ MOL2 SDF SMILES Flexibase

51750814

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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)	1.85	7.22	-11.75	1	4	0	49	257.337	1	↓ MOL2 SDF SMILES Flexibase

51750817

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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)	1.85	7.26	-11.83	1	4	0	49	257.337	1	↓ MOL2 SDF SMILES Flexibase

51750819

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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)	1.85	7.25	-14.73	1	4	0	49	257.337	1	↓ MOL2 SDF SMILES Flexibase

36165871

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35132794
35132795

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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)	1.94	6.82	-12.95	1	4	0	49	257.337	1	↓ MOL2 SDF SMILES Flexibase

36165873

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35132794
35132795

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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)	1.94	7.11	-14.7	1	4	0	49	257.337	1	↓ MOL2 SDF SMILES Flexibase

36165874

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35132794
35132795

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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)	1.94	7.09	-14.97	1	4	0	49	257.337	1	↓ MOL2 SDF SMILES Flexibase

62842160

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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)	0.64	6.89	-54.57	1	6	-1	89	286.311	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.64	7.38	-78.09	2	6	0	90	287.319	2	↓ MOL2 SDF SMILES Flexibase

62868408

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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)	0.64	7.32	-57.1	1	6	-1	89	286.311	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.64	7.81	-84.04	2	6	0	90	287.319	2	↓ MOL2 SDF SMILES Flexibase

62868409

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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)	0.64	7.3	-57	1	6	-1	89	286.311	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.64	7.79	-83.88	2	6	0	90	287.319	2	↓ MOL2 SDF SMILES Flexibase

62960650

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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)	2.60	7.89	-11.16	1	4	0	49	285.391	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.60	8.38	-45.38	2	4	1	50	286.399	3	↓ MOL2 SDF SMILES Flexibase

69559507

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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)	2.95	6.27	-19.77	1	7	0	76	344.415	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.95	6.71	-46.59	2	7	1	78	345.423	4	↓ MOL2 SDF SMILES Flexibase

69559518

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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)	2.95	6.31	-19.66	1	7	0	76	344.415	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.95	6.74	-45.73	2	7	1	78	345.423	4	↓ MOL2 SDF SMILES Flexibase

69709131

Analogs

36166408

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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)	1.13	5.77	-12.29	1	5	0	58	273.336	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.13	6.26	-44.82	2	5	1	59	274.344	3	↓ MOL2 SDF SMILES Flexibase

70187817

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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)	0.40	4.66	-55.27	4	5	1	77	273.36	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.40	5.14	-101.95	5	5	2	78	274.368	3	↓ MOL2 SDF SMILES Flexibase

70189356

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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)	1.38	6.55	-50.17	3	5	1	66	287.387	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.38	7.04	-92.98	4	5	2	67	288.395	4	↓ MOL2 SDF SMILES Flexibase

70191295

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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	6.43	-42.52	3	5	1	66	287.387	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.32	6.92	-82	4	5	2	67	288.395	4	↓ MOL2 SDF SMILES Flexibase

70191296

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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	6.41	-42.29	3	5	1	66	287.387	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.32	6.9	-82.2	4	5	2	67	288.395	4	↓ MOL2 SDF SMILES Flexibase

37841401

Analogs

49498754
49498757
34124990
34124989

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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)	0.37	5.64	-18.84	2	6	0	78	286.335	2	↓ MOL2 SDF SMILES Flexibase

37841402

Analogs

49498754
49498757
34124990
34124989

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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)	0.37	5.48	-21.87	2	6	0	78	286.335	2	↓ MOL2 SDF SMILES Flexibase

37841642

Analogs

41298023
47960443
32787940
34040278

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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)	-0.09	4.37	-22.17	2	6	0	78	286.335	2	↓ MOL2 SDF SMILES Flexibase

37841643

Analogs

41298023
47960443
32787940
34040278

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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)	-0.09	4.41	-21.87	2	6	0	78	286.335	2	↓ MOL2 SDF SMILES Flexibase

37841961

Analogs

37842057
35128089
17355515

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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)	0.33	3.43	-16.79	3	6	0	92	286.335	3	↓ MOL2 SDF SMILES Flexibase

37841988

Analogs

51443874
51443876
51444529
51444531
51444534

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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)	0.21	3.24	-14.88	3	6	0	92	286.335	2	↓ MOL2 SDF SMILES Flexibase

37841989

Analogs

51443874
51443876
51444529
51444531
51444534

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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)	0.21	3.19	-19.91	3	6	0	92	286.335	2	↓ MOL2 SDF SMILES Flexibase

37841990

Analogs

51443874
51443876
51444529
51444531
51444534

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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)	0.21	3.22	-18.66	3	6	0	92	286.335	2	↓ MOL2 SDF SMILES Flexibase

37841991

Analogs

51443874
51443876
51444529
51444531
51444534

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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)	0.21	3.71	-23.23	3	6	0	92	286.335	2	↓ MOL2 SDF SMILES Flexibase

37842057

Analogs

37842330
44512777
17355515
37841971
37841961

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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)	2.21	7.32	-11.62	1	4	0	49	257.337	2	↓ MOL2 SDF SMILES Flexibase

37842330

Analogs

15934598

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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)	1.18	7.98	-46.72	2	5	1	53	287.387	3	↓ MOL2 SDF SMILES Flexibase

67740645

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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)	-0.20	2.76	-13.68	3	8	0	100	362.43	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.20	3.18	-35.74	4	8	1	101	363.438	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 17035
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 = 17035 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=17035&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": "17035"        

    });
</script>

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