ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

12398723

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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)	1.86	2.17	-46.93	1	5	0	71	252.314	6	↓ MOL2 SDF SMILES Flexibase

12398724

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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)	1.86	1.95	-55.08	1	5	0	71	252.314	6	↓ MOL2 SDF SMILES Flexibase

22763025

Analogs

21720528
21720530

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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	2.64	-47.48	3	4	1	57	224.328	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.13	4.4	-31.41	3	4	1	56	224.328	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.13	4.79	-113.91	4	4	2	58	225.336	4	↓ MOL2 SDF SMILES Flexibase

22763029

Analogs

21720528
21720530

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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	2.15	-40.4	3	4	1	57	224.328	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.13	4.09	-35.69	3	4	1	56	224.328	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.13	4.48	-110.04	4	4	2	58	225.336	4	↓ MOL2 SDF SMILES Flexibase

22763140

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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)	1.15	2.79	-47.57	3	4	1	57	224.328	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.15	4.55	-31.47	3	4	1	56	224.328	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.15	4.94	-114.06	4	4	2	58	225.336	5	↓ MOL2 SDF SMILES Flexibase

22763146

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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)	1.15	2.79	-45.14	3	4	1	57	224.328	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.15	4.61	-32.48	3	4	1	56	224.328	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.15	4.99	-112.05	4	4	2	58	225.336	5	↓ MOL2 SDF SMILES Flexibase

66323466

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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)	0.81	2.42	-36.39	2	3	1	43	139.178	1	↓ MOL2 SDF SMILES Flexibase

66323467

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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)	0.81	2.46	-36.04	2	3	1	43	139.178	1	↓ MOL2 SDF SMILES Flexibase

48982629

Analogs

35511427
35511428
35511431
35511432

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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)	3.46	6.64	-14.18	1	5	0	58	279.384	4	↓ MOL2 SDF SMILES Flexibase

48982632

Analogs

35511427
35511428
35511431
35511432

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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)	3.46	6.35	-13.7	1	5	0	58	279.384	4	↓ MOL2 SDF SMILES Flexibase

48982635

Analogs

35511427
35511428
35511431
35511432

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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)	3.46	6.64	-13.8	1	5	0	58	279.384	4	↓ MOL2 SDF SMILES Flexibase

48982638

Analogs

35511427
35511428
35511431
35511432

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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)	3.46	6.35	-14.15	1	5	0	58	279.384	4	↓ MOL2 SDF SMILES Flexibase

49067230

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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)	0.70	2.92	-46.54	2	6	1	77	288.393	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.70	0.75	-16.84	1	6	0	75	287.385	6	↓ MOL2 SDF SMILES Flexibase

49067232

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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)	0.70	2.97	-48.56	2	6	1	77	288.393	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.70	0.75	-18.53	1	6	0	75	287.385	6	↓ MOL2 SDF SMILES Flexibase

49285884

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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)	2.59	4.72	-11.16	1	5	0	58	314.183	3	↓ MOL2 SDF SMILES Flexibase

49285887

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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)	2.59	5.04	-11.59	1	5	0	58	314.183	3	↓ MOL2 SDF SMILES Flexibase

49518627

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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)	0.88	1.1	-25.82	1	7	0	93	301.368	4	↓ MOL2 SDF SMILES Flexibase

49518628

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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)	0.88	1.42	-26.06	1	7	0	93	301.368	4	↓ MOL2 SDF SMILES Flexibase

42473232

Analogs

42473235

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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)	0.83	3.13	-14.75	1	7	0	85	281.312	5	↓ MOL2 SDF SMILES Flexibase

42473235

Analogs

42473232

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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)	0.83	3.13	-14.76	1	7	0	85	281.312	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 99376
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 = 99376 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=99376&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": "99376"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results