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ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

37192131

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)	2.05	5.27	-9.54	2	5	0	78	264.306	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	5.75	-37.62	3	5	1	80	265.314	5	↓ MOL2 SDF SMILES Flexibase

37192134

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)	1.96	5.98	-8.89	2	5	0	78	278.333	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.96	6.47	-36.37	3	5	1	80	279.341	5	↓ MOL2 SDF SMILES Flexibase

37192170

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)	2.42	5.84	-9.43	2	5	0	78	278.333	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	6.32	-37.6	3	5	1	80	279.341	5	↓ MOL2 SDF SMILES Flexibase

37192173

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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)	1.79	5.4	-50.83	2	5	-1	92	249.271	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.79	5.86	-68.71	3	5	0	93	250.279	4	↓ MOL2 SDF SMILES Flexibase

37192174

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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)	1.70	5.93	-50.59	2	5	-1	92	263.298	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.70	6.41	-67.39	3	5	0	93	264.306	4	↓ MOL2 SDF SMILES Flexibase

37192226

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)	1.74	5.11	-10.05	2	5	0	78	264.306	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	5.59	-33.05	3	5	1	80	265.314	5	↓ MOL2 SDF SMILES Flexibase

37192422

Analogs

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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)	2.11	6.04	-9.88	2	5	0	78	278.333	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	6.53	-32.83	3	5	1	80	279.341	6	↓ MOL2 SDF SMILES Flexibase

37192489

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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)	2.20	5.28	-7.1	2	3	0	52	220.297	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.20	5.76	-32.35	3	3	1	53	221.305	3	↓ MOL2 SDF SMILES Flexibase

37192490

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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)	2.91	5.19	-6.49	2	3	0	52	285.166	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.91	5.66	-34.44	3	3	1	53	286.174	3	↓ MOL2 SDF SMILES Flexibase

37192491

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)	2.06	5.17	-11.05	2	6	0	98	251.267	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.06	5.63	-42.15	3	6	1	99	252.275	4	↓ MOL2 SDF SMILES Flexibase

41670938

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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)	1.48	5.04	-52.34	2	5	-1	92	249.271	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.48	5.51	-56.87	3	5	0	93	250.279	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 545885
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 = 545885 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=545885&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": "545885"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

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Embed Link to Results