ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

52924984

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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)	0.57	0.49	-15.11	2	5	0	71	294.376	7	↓ MOL2 SDF SMILES Flexibase

52924985

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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)	0.57	0.49	-15.74	2	5	0	71	294.376	7	↓ MOL2 SDF SMILES Flexibase

36964382

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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)	-0.14	1.35	-13.55	3	4	0	67	221.285	2	↓ MOL2 SDF SMILES Flexibase

36964383

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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)	-0.14	1.35	-13.89	3	4	0	67	221.285	2	↓ MOL2 SDF SMILES Flexibase

36973463

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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)	1.10	5.02	-50.21	1	5	-1	82	291.352	6	↓ MOL2 SDF SMILES Flexibase

36973466

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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)	1.10	5.02	-50.2	1	5	-1	82	291.352	6	↓ MOL2 SDF SMILES Flexibase

36975065

Analogs

37993987
37993988
43569749

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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)	-0.11	5.82	-55.48	0	5	-1	73	277.325	4	↓ MOL2 SDF SMILES Flexibase

36975067

Analogs

37993987
37993988
43569749

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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)	-0.11	5.88	-58.82	0	5	-1	73	277.325	4	↓ MOL2 SDF SMILES Flexibase

69055091

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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	5.07	-57.79	1	6	-1	91	279.297	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.70	3.85	-123.6	0	6	-2	97	278.289	5	↓ MOL2 SDF SMILES Flexibase

69055092

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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	5.07	-57.82	1	6	-1	91	279.297	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.70	3.49	-125.94	0	6	-2	97	278.289	5	↓ MOL2 SDF SMILES Flexibase

70197037

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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)	1.60	5.8	-55.03	1	5	-1	82	305.379	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.60	3.82	-18.68	2	5	0	79	306.387	7	↓ MOL2 SDF SMILES Flexibase

70197038

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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)	1.60	5.8	-55.05	1	5	-1	82	305.379	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.60	3.82	-18.68	2	5	0	79	306.387	7	↓ MOL2 SDF SMILES Flexibase

70310279

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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)	1.43	6.01	-49.32	1	5	-1	82	305.379	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.43	4.04	-15.38	2	5	0	79	306.387	6	↓ MOL2 SDF SMILES Flexibase

70310280

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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)	1.43	6.01	-50.61	1	5	-1	82	305.379	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.43	4.04	-14.89	2	5	0	79	306.387	6	↓ MOL2 SDF SMILES Flexibase

70310281

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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)	1.43	6.01	-50.63	1	5	-1	82	305.379	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.43	4.04	-14.94	2	5	0	79	306.387	6	↓ MOL2 SDF SMILES Flexibase

70310282

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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)	1.43	6.01	-49.33	1	5	-1	82	305.379	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.43	4.04	-15.4	2	5	0	79	306.387	6	↓ MOL2 SDF SMILES Flexibase

41684145

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43569749

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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)	1.51	5.24	-18.38	1	5	0	68	306.387	7	↓ MOL2 SDF SMILES Flexibase

41684147

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43569749

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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)	1.51	5.24	-18.4	1	5	0	68	306.387	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 36262
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 = 36262 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=36262&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": "36262"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

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