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ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

52831017

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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)	1.25	4.56	-34.33	2	4	1	52	235.336	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	4.55	-37.93	2	4	1	52	235.336	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	4.39	-11.06	1	4	0	51	234.328	3	↓ MOL2 SDF SMILES Flexibase

52831019

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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)	1.25	4.57	-34.29	2	4	1	52	235.336	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	4.56	-37.88	2	4	1	52	235.336	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	4.4	-11.08	1	4	0	51	234.328	3	↓ MOL2 SDF SMILES Flexibase

52831063

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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	3.35	-34.01	2	4	1	52	207.282	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.47	3.34	-36.94	2	4	1	52	207.282	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.47	3.18	-10.89	1	4	0	51	206.274	3	↓ MOL2 SDF SMILES Flexibase

40445565

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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)	1.35	4.97	-11.82	1	6	0	77	292.364	5	↓ MOL2 SDF SMILES Flexibase

40445566

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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)	1.35	4.99	-11.84	1	6	0	77	292.364	5	↓ MOL2 SDF SMILES Flexibase

49534727

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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)	1.99	4.95	-13.85	3	5	0	77	321.475	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.99	5.03	-37.19	4	5	1	78	322.483	4	↓ MOL2 SDF SMILES Flexibase

49534728

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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)	1.99	4.96	-15.08	3	5	0	77	321.475	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.99	5.09	-38.62	4	5	1	78	322.483	4	↓ MOL2 SDF SMILES Flexibase

49534741

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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)	1.21	3.64	-14.16	3	5	0	77	293.421	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.21	3.76	-38.66	4	5	1	78	294.429	4	↓ MOL2 SDF SMILES Flexibase

49534859

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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)	1.09	4.92	-52.69	1	6	-1	91	277.329	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.09	5.08	-42.78	2	6	0	92	278.337	4	↓ MOL2 SDF SMILES Flexibase

49534861

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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)	1.09	4.93	-52.74	1	6	-1	91	277.329	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.09	5.09	-42.8	2	6	0	92	278.337	4	↓ MOL2 SDF SMILES Flexibase

49534886

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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)	0.31	3.7	-53.39	1	6	-1	91	249.275	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.31	3.87	-44.98	2	6	0	92	250.283	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 25749
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 = 25749 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=25749&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": "25749"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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