ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

52876365

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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)	2.32	10.29	-33.68	1	7	1	67	383.472	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	9.99	-12.33	0	7	0	66	382.464	8	↓ MOL2 SDF SMILES Flexibase

52876720

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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)	2.47	7.57	-33.28	3	7	1	79	396.515	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	7.26	-12.09	2	7	0	78	395.507	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.47	9.73	-91.28	4	7	2	80	397.523	7	↓ MOL2 SDF SMILES Flexibase

18941719

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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)	3.67	7.99	-8.99	1	5	0	48	412.843	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.67	10.14	-40.12	2	5	1	50	413.851	5	↓ MOL2 SDF SMILES Flexibase

18941720

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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)	3.67	8	-8.85	1	5	0	48	412.843	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.67	10.2	-39.71	2	5	1	50	413.851	5	↓ MOL2 SDF SMILES Flexibase

19863991

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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	7.3	-53.33	2	5	1	50	333.362	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	5.07	-15.44	1	5	0	48	332.354	4	↓ MOL2 SDF SMILES Flexibase

21548774

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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)	2.34	7.26	-49.05	2	5	1	50	315.372	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.34	5.02	-14.2	1	5	0	48	314.364	4	↓ MOL2 SDF SMILES Flexibase

25461886

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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)	1.96	7.58	-55.21	2	6	1	73	322.392	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	5.34	-18	1	6	0	72	321.384	4	↓ MOL2 SDF SMILES Flexibase

25461892

Analogs

25461898
34958641
34958642
57024496
57024497

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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)	2.17	8.68	-40.59	2	5	1	50	311.409	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.17	6.51	-12.5	1	5	0	48	310.401	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.17	6.86	-33.92	2	5	1	50	311.409	4	↓ MOL2 SDF SMILES Flexibase

25461898

Analogs

34958641
34958642
57024496
57024497
25461892

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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)	2.17	8.73	-42.18	2	5	1	50	311.409	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.17	6.53	-10.44	1	5	0	48	310.401	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.17	6.86	-32.64	2	5	1	50	311.409	4	↓ MOL2 SDF SMILES Flexibase

14258824

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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)	3.37	9.28	-44.4	3	7	1	79	464.512	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	7.06	-14.96	2	7	0	78	463.504	8	↓ MOL2 SDF SMILES Flexibase

64979030

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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)	3.44	9.44	-69.04	3	9	0	119	453.543	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	8.97	-73.99	2	9	-1	118	452.535	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.44	11.14	-77.2	3	9	0	119	453.543	9	↓ MOL2 SDF SMILES Flexibase

66869189

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)	2.89	9.04	-12.93	0	8	0	86	389.843	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.89	9.4	-40.35	1	8	1	87	390.851	5	↓ MOL2 SDF SMILES Flexibase

66869280

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)	3.45	7.07	-8.71	1	6	0	58	388.899	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.45	9.29	-42.28	2	6	1	59	389.907	5	↓ MOL2 SDF SMILES Flexibase

66869282

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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)	3.45	7.1	-10.66	1	6	0	58	388.899	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.45	9.26	-39.76	2	6	1	59	389.907	5	↓ MOL2 SDF SMILES Flexibase

66869295

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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	8.5	-8.44	1	5	0	48	372.9	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.88	10.64	-44.14	2	5	1	50	373.908	4	↓ MOL2 SDF SMILES Flexibase

66869297

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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	8.52	-10.6	1	5	0	48	372.9	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.88	10.74	-42.08	2	5	1	50	373.908	4	↓ MOL2 SDF SMILES Flexibase

66869299

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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	7.2	-10.49	1	5	0	48	380.826	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.27	9.4	-41.65	2	5	1	50	381.834	4	↓ MOL2 SDF SMILES Flexibase

66869301

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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	7.15	-8.31	1	5	0	48	380.826	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.27	9.37	-44.28	2	5	1	50	381.834	4	↓ MOL2 SDF SMILES Flexibase

66869824

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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)	2.74	7.42	-16.16	1	6	0	72	369.856	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.74	9.62	-48.23	2	6	1	73	370.864	4	↓ MOL2 SDF SMILES Flexibase

66869825

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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)	2.74	7.35	-13.62	1	6	0	72	369.856	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.74	9.59	-50.37	2	6	1	73	370.864	4	↓ MOL2 SDF SMILES Flexibase

66870030

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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)	4.31	7.74	-7.63	1	5	0	48	399.709	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.31	9.92	-46.16	2	5	1	50	400.717	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 3818
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 = 3818 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=3818&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": "3818"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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