ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

20120883

Analogs

34946345
4847583

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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	7.3	-10.71	1	5	0	45	359.857	4	↓ MOL2 SDF SMILES Flexibase

20362873

Analogs

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Notice: Undefined index: field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 244

Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245

Popular Name:

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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)	4.22	8.95	-14.5	1	7	0	81	409.273	4	↓ MOL2 SDF SMILES Flexibase

20362898

Analogs

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Popular Name:

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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)	3.33	8.64	-12.65	1	5	0	53	351.45	4	↓ MOL2 SDF SMILES Flexibase

56695159

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)	2.78	6.31	-19.59	2	6	0	65	386.883	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	8.52	-60.88	3	6	1	66	387.891	4	↓ MOL2 SDF SMILES Flexibase

56718511

Analogs

39967595
39972966

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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)	3.22	7.08	-11.07	1	5	0	45	361.392	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.22	9.29	-53.95	2	5	1	46	362.4	4	↓ MOL2 SDF SMILES Flexibase

56742605

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)	2.02	8.59	-15.69	1	6	0	56	380.492	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	10.82	-56	2	6	1	57	381.5	5	↓ MOL2 SDF SMILES Flexibase

56752537

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)	3.41	7.55	-10.24	1	5	0	45	339.439	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.41	9.76	-49.2	2	5	1	46	340.447	4	↓ MOL2 SDF SMILES Flexibase

56772124

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)	3.66	8.31	-9.12	1	5	0	45	351.45	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.66	10.54	-47.54	2	5	1	46	352.458	6	↓ MOL2 SDF SMILES Flexibase

56772850

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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)	3.02	7.06	-17.3	1	6	0	54	387.455	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	9.29	-57.08	2	6	1	55	388.463	7	↓ MOL2 SDF SMILES Flexibase

56775090

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)	2.65	9.58	-12.87	1	6	0	56	394.519	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	11.78	-47.94	2	6	1	57	395.527	6	↓ MOL2 SDF SMILES Flexibase

56790034

Analogs

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Popular Name: methyl methyl

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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)	2.93	8	-16.22	1	7	0	65	382.464	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.93	10.22	-55.24	2	7	1	66	383.472	5	↓ MOL2 SDF SMILES Flexibase

59916499

Analogs

38238847
38279817

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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)	2.61	6.57	-15.91	1	7	0	63	385.464	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	8.8	-60.08	2	7	1	64	386.472	6	↓ MOL2 SDF SMILES Flexibase

14239739

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)	2.97	6.58	-13.44	1	7	0	63	403.454	6	↓ MOL2 SDF SMILES Flexibase

14248217

Analogs

43653674

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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)	3.41	7.94	-11.45	1	4	0	36	309.413	3	↓ MOL2 SDF SMILES Flexibase

52468915

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)	3.26	8.52	-9.73	1	5	0	45	353.466	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.26	10.72	-50.32	2	5	1	46	354.474	6	↓ MOL2 SDF SMILES Flexibase

52495703

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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)	3.41	7.59	-9.29	1	5	0	45	339.439	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.41	9.8	-46.42	2	5	1	46	340.447	4	↓ MOL2 SDF SMILES Flexibase

16577547

Analogs

34935359
34935380
35796437
35901745
38238847

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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)	3.01	6.59	-13.62	1	5	0	45	325.412	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	8.92	-53.71	2	5	1	46	326.42	4	↓ MOL2 SDF SMILES Flexibase

69057717

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)	4.29	8.64	-7.78	1	4	0	36	364.276	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.29	10.86	-50.46	2	4	1	37	365.284	3	↓ MOL2 SDF SMILES Flexibase

66682230

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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)	3.22	8.11	-12.32	2	6	0	65	394.519	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.22	10.34	-53.31	3	6	1	66	395.527	5	↓ MOL2 SDF SMILES Flexibase

65537817

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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)	2.62	4.66	-10.2	2	5	0	56	329.375	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.62	6.89	-51.54	3	5	1	57	330.383	3	↓ MOL2 SDF SMILES Flexibase

37193340

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)	2.34	5.36	-11.82	3	6	0	79	352.438	4	↓ MOL2 SDF SMILES Flexibase

37195045

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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)	1.90	4.63	-12.36	3	6	0	79	338.411	4	↓ MOL2 SDF SMILES Flexibase

37195048

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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)	2.55	4.98	-12.52	3	6	0	79	372.856	4	↓ MOL2 SDF SMILES Flexibase

37195096

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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)	2.01	4.76	-10.77	3	6	0	79	356.401	4	↓ MOL2 SDF SMILES Flexibase

37203327

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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)	2.06	4.69	-12.1	3	6	0	79	356.401	4	↓ MOL2 SDF SMILES Flexibase

37205248

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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	-0.41	-19.43	5	9	0	139	417.491	5	↓ MOL2 SDF SMILES Flexibase

37208950

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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	5.35	-11.75	3	6	0	79	352.438	4	↓ MOL2 SDF SMILES Flexibase

67584474

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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)	3.95	9.03	-16.33	2	6	0	65	394.519	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.95	11.25	-57.62	3	6	1	66	395.527	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 3887
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 = 3887 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=3887&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": "3887"        

    });
</script>

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