ZINC 12

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Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

37079780

Analogs

46885445
46885447
47956344
16681688

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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)	0.28	3.7	-48.66	2	4	1	40	198.29	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.28	2.51	-8.84	1	4	0	36	197.282	2	↓ MOL2 SDF SMILES Flexibase

37080881

Analogs

40652882
40652883
42844358
42844359
46885445

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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)	-0.10	3.07	-49.25	2	4	1	40	184.263	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.10	1.78	-9.23	1	4	0	36	183.255	1	↓ MOL2 SDF SMILES Flexibase

37097073

Analogs

46885445
46885447
47956344

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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)	0.78	4.43	-48.63	2	4	1	40	212.317	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.78	3.25	-8.34	1	4	0	36	211.309	3	↓ MOL2 SDF SMILES Flexibase

68913733

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)	0.87	3.62	-50.34	3	4	1	49	198.29	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.87	2.3	-7.52	2	4	0	44	197.282	1	↓ MOL2 SDF SMILES Flexibase

68913741

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)	0.87	3.18	-48.4	3	4	1	49	198.29	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.87	1.86	-6.91	2	4	0	44	197.282	1	↓ MOL2 SDF SMILES Flexibase

68913745

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)	0.87	3.25	-47.63	3	4	1	49	198.29	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.87	1.88	-6.93	2	4	0	44	197.282	1	↓ MOL2 SDF SMILES Flexibase

55084331

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)	1.22	8.33	-47.23	1	6	0	68	297.399	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.22	6.43	-40.16	0	6	-1	67	296.391	6	↓ MOL2 SDF SMILES Flexibase

55084333

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)	1.22	8.32	-48.75	1	6	0	68	297.399	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.22	6.45	-40.47	0	6	-1	67	296.391	6	↓ MOL2 SDF SMILES Flexibase

55084339

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)	0.04	7.87	-49.7	1	6	0	68	283.372	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.04	6.07	-44.53	0	6	-1	67	282.364	5	↓ MOL2 SDF SMILES Flexibase

55084341

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)	0.04	7.88	-51.23	1	6	0	68	283.372	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.04	6.12	-44.9	0	6	-1	67	282.364	5	↓ MOL2 SDF SMILES Flexibase

55084521

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)	1.13	8.76	-49.24	1	6	0	68	297.399	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.13	6.81	-39.77	0	6	-1	67	296.391	6	↓ MOL2 SDF SMILES Flexibase

55084525

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)	-0.05	8.28	-50.85	1	6	0	68	283.372	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.05	6.45	-44.17	0	6	-1	67	282.364	5	↓ MOL2 SDF SMILES Flexibase

69743358

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)	2.12	4.01	-15.74	1	6	0	70	303.428	6	↓ MOL2 SDF SMILES Flexibase

40550877

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)	-0.63	5.57	-48.47	0	7	-1	84	282.32	4	↓ MOL2 SDF SMILES Flexibase

48946360

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)	1.20	8.03	-46.12	1	6	0	68	297.399	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	5.97	-40.6	0	6	-1	67	296.391	5	↓ MOL2 SDF SMILES Flexibase

49369943

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)	0.65	3.02	-10.76	1	6	0	62	227.264	2	↓ MOL2 SDF SMILES Flexibase

49370037

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)	-0.47	-1.14	-12.52	3	6	0	79	226.28	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.47	1.02	-48.76	4	6	1	80	227.288	3	↓ MOL2 SDF SMILES Flexibase

49370099

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)	0.18	0.75	-16.45	1	6	0	70	247.32	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 86583
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 = 86583 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=86583&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": "86583"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results