ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

11817031

Analogs

11817032

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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)	2.14	-1.43	-42.5	3	7	1	89	348.423	7	↓ MOL2 SDF SMILES Flexibase

11817032

Analogs

11817031

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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)	2.14	-1.49	-43.76	3	7	1	89	348.423	7	↓ MOL2 SDF SMILES Flexibase

11843093

Analogs

11843094

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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)	4.09	1.88	-41.61	2	5	1	54	400.465	8	↓ MOL2 SDF SMILES Flexibase

11843094

Analogs

11843093

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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)	4.09	1.9	-41.96	2	5	1	54	400.465	8	↓ MOL2 SDF SMILES Flexibase

11997471

Analogs

11997474

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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)	3.36	0.45	-40.94	2	5	1	54	350.458	7	↓ MOL2 SDF SMILES Flexibase

11997474

Analogs

11997471

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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)	3.36	0.47	-41.31	2	5	1	54	350.458	7	↓ MOL2 SDF SMILES Flexibase

11999810

Analogs

11999811

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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)	0.93	-2.11	-49.8	3	8	1	90	352.411	7	↓ MOL2 SDF SMILES Flexibase

11999811

Analogs

11999810

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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)	0.93	-2.07	-48.6	3	8	1	90	352.411	7	↓ MOL2 SDF SMILES Flexibase

54670791

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)	1.05	0.2	-8.34	3	5	0	70	247.298	4	↓ MOL2 SDF SMILES Flexibase

54670792

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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)	1.05	0.3	-9.99	3	5	0	70	247.298	4	↓ MOL2 SDF SMILES Flexibase

55053388

Analogs

37807786
37807787

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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	8.02	-40.43	2	5	1	54	332.468	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	6.61	-10.68	1	5	0	53	331.46	6	↓ MOL2 SDF SMILES Flexibase

55053390

Analogs

37807786
37807787

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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	8.02	-42.3	2	5	1	54	332.468	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	6.72	-11.4	1	5	0	53	331.46	6	↓ MOL2 SDF SMILES Flexibase

65534288

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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	9.55	-45.93	2	6	1	63	362.494	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.97	7.49	-13.98	1	6	0	62	361.486	8	↓ MOL2 SDF SMILES Flexibase

65534292

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	9.55	-43.38	2	6	1	63	362.494	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.97	7.48	-10.97	1	6	0	62	361.486	8	↓ MOL2 SDF SMILES Flexibase

66152687

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)	1.29	2.32	-9.13	2	5	0	61	261.325	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.29	3.59	-40.07	3	5	1	66	262.333	4	↓ MOL2 SDF SMILES Flexibase

66152688

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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)	1.29	2.42	-11.2	2	5	0	61	261.325	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.29	3.59	-41.48	3	5	1	66	262.333	4	↓ MOL2 SDF SMILES Flexibase

66152699

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)	1.61	1.05	-8.51	3	5	0	70	261.325	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	2.31	-41.38	4	5	1	75	262.333	4	↓ MOL2 SDF SMILES Flexibase

66152700

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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)	1.61	1.05	-8.64	3	5	0	70	261.325	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	2.32	-42.25	4	5	1	75	262.333	4	↓ MOL2 SDF SMILES Flexibase

66152701

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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)	1.61	1.14	-10.35	3	5	0	70	261.325	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	2.31	-42.23	4	5	1	75	262.333	4	↓ MOL2 SDF SMILES Flexibase

66152702

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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)	1.61	1.14	-10.13	3	5	0	70	261.325	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	2.32	-41.36	4	5	1	75	262.333	4	↓ MOL2 SDF SMILES Flexibase

66152903

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)	1.68	0.62	-8.69	3	5	0	70	281.743	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.68	1.89	-40.08	4	5	1	75	282.751	4	↓ MOL2 SDF SMILES Flexibase

66152904

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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)	1.68	0.71	-10.81	3	5	0	70	281.743	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.68	1.88	-41.86	4	5	1	75	282.751	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 49744
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 = 49744 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=49744&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": "49744"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results