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ZINC 12

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ZINC Item

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54697162

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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)	-0.54	2.37	-51.17	2	5	1	57	197.262	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.54	1.01	-9.21	1	5	0	52	196.254	2	↓ MOL2 SDF SMILES Flexibase

54697163

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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)	-0.54	2.39	-51.77	2	5	1	57	197.262	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.54	1.02	-10.34	1	5	0	52	196.254	2	↓ MOL2 SDF SMILES Flexibase

54697574

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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)	-0.04	3.14	-51.02	2	5	1	57	211.289	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.04	1.78	-9.01	1	5	0	52	210.281	3	↓ MOL2 SDF SMILES Flexibase

54697576

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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)	-0.04	3.16	-51.62	2	5	1	57	211.289	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.04	1.79	-10.11	1	5	0	52	210.281	3	↓ MOL2 SDF SMILES Flexibase

54697685

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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)	-0.05	2.82	-50.99	2	5	1	57	211.289	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.05	1.46	-9.18	1	5	0	52	210.281	2	↓ MOL2 SDF SMILES Flexibase

54697687

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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)	-0.05	2.84	-51.5	2	5	1	57	211.289	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.05	1.47	-10.32	1	5	0	52	210.281	2	↓ MOL2 SDF SMILES Flexibase

54698828

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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	3.38	-50.71	2	5	1	57	225.316	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.61	2.02	-9	1	5	0	52	224.308	2	↓ MOL2 SDF SMILES Flexibase

54698829

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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	3.4	-51.14	2	5	1	57	225.316	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.61	2.03	-10.06	1	5	0	52	224.308	2	↓ MOL2 SDF SMILES Flexibase

54699062

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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)	0.21	3.66	-50.53	2	5	1	57	225.316	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.21	2.3	-8.58	1	5	0	52	224.308	3	↓ MOL2 SDF SMILES Flexibase

54699063

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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)	0.21	3.68	-51.04	2	5	1	57	225.316	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.21	2.31	-9.72	1	5	0	52	224.308	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 143462
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 = 143462 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=143462&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": "143462"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results