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ZINC 12

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ZINC Item

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41500987

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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)	4.76	11.35	-10.04	0	4	0	52	422.278	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.76	11.83	-40.92	1	4	1	54	423.286	4	↓ MOL2 SDF SMILES Flexibase

41501471

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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)	3.91	11.44	-15.06	0	7	0	98	388.379	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.91	11.92	-46.32	1	7	1	99	389.387	5	↓ MOL2 SDF SMILES Flexibase

41501985

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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)	4.12	11.37	-13.84	0	6	0	79	401.418	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.12	11.85	-44.76	1	6	1	80	402.426	6	↓ MOL2 SDF SMILES Flexibase

41503417

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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)	4.72	11.36	-9.06	0	4	0	52	395.817	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.72	11.84	-41.04	1	4	1	54	396.825	4	↓ MOL2 SDF SMILES Flexibase

41503918

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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)	3.98	10.02	-11.09	0	5	0	62	373.408	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.98	10.5	-41.58	1	5	1	63	374.416	5	↓ MOL2 SDF SMILES Flexibase

41504448

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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)	4.80	11.81	-9.89	0	4	0	52	369.42	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.80	12.29	-40.56	1	4	1	54	370.428	5	↓ MOL2 SDF SMILES Flexibase

41505566

Analogs

41432777

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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)	4.01	10.02	-11.05	0	5	0	62	373.408	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.01	10.5	-41.79	1	5	1	63	374.416	5	↓ MOL2 SDF SMILES Flexibase

41506663

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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)	3.96	10.17	-9.76	0	5	0	62	373.408	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.96	10.65	-40.86	1	5	1	63	374.416	5	↓ MOL2 SDF SMILES Flexibase

41508695

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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)	4.18	10.78	-10.64	0	4	0	52	379.362	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.18	11.26	-41.16	1	4	1	54	380.37	4	↓ MOL2 SDF SMILES Flexibase

41509559

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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	10.79	-10.75	0	4	0	52	361.372	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.09	11.27	-41.42	1	4	1	54	362.38	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 536143
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 = 536143 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=536143&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": "536143"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results