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ZINC 12

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ZINC Item

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52831310

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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)	1.54	5.42	-10.31	1	4	0	51	217.272	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	5.59	-35.48	2	4	1	52	218.28	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	5.6	-31.94	2	4	1	52	218.28	3	↓ MOL2 SDF SMILES Flexibase

52831312

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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)	1.54	5.44	-10.32	1	4	0	51	217.272	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	5.62	-32.08	2	4	1	52	218.28	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	5.61	-35.58	2	4	1	52	218.28	3	↓ MOL2 SDF SMILES Flexibase

42447744

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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)	0.90	4.13	-28.42	3	5	1	69	247.322	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.90	4.04	-10.2	2	5	0	68	246.314	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	4.23	-23.96	3	5	1	69	247.322	4	↓ MOL2 SDF SMILES Flexibase

42448547

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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)	0.38	2.55	-9.31	1	5	0	62	219.244	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.38	2.66	-28.07	2	5	1	64	220.252	4	↓ MOL2 SDF SMILES Flexibase

42448563

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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)	1.62	6.32	-9.48	0	4	0	42	237.69	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.62	6.43	-31.07	1	4	1	43	238.698	4	↓ MOL2 SDF SMILES Flexibase

42448847

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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)	0.62	5.66	-54.27	0	6	-1	82	232.219	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.62	5.77	-41.45	1	6	0	84	233.227	4	↓ MOL2 SDF SMILES Flexibase

42449048

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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)	2.00	5.55	-8.78	0	4	0	42	223.663	3	↓ MOL2 SDF SMILES Flexibase

42449726

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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)	0.61	3.05	-10.67	1	5	0	62	233.271	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.61	3.56	-28.04	2	5	1	64	234.279	4	↓ MOL2 SDF SMILES Flexibase

42449740

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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)	1.84	6.83	-10.8	0	4	0	42	251.717	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.84	7.33	-31.31	1	4	1	43	252.725	4	↓ MOL2 SDF SMILES Flexibase

42449994

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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)	0.84	6.17	-54.59	0	6	-1	82	246.246	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.84	6.65	-41.8	1	6	0	84	247.254	4	↓ MOL2 SDF SMILES Flexibase

42450130

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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)	2.22	6.06	-9.88	0	4	0	42	237.69	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 25852
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 = 25852 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=25852&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": "25852"        

    });
</script>

ZINC 12

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