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ZINC 12

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ZINC Item

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36878047

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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)	2.30	4.51	-4.62	2	3	0	41	267.254	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.30	5.09	-35.41	3	3	1	42	268.262	2	↓ MOL2 SDF SMILES Flexibase

36878048

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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)	2.30	4.8	-5.09	2	3	0	41	267.254	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.30	5.08	-34.73	3	3	1	42	268.262	2	↓ MOL2 SDF SMILES Flexibase

36878053

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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)	1.61	5.19	-28.05	3	3	1	42	228.319	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	4.97	-7.46	2	3	0	41	227.311	1	↓ MOL2 SDF SMILES Flexibase

36878054

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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)	1.61	5.27	-27.89	3	3	1	42	228.319	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.61	4.7	-6.5	2	3	0	41	227.311	1	↓ MOL2 SDF SMILES Flexibase

36878055

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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)	3.26	7.44	-27.99	3	3	1	42	270.4	4	↓ MOL2 SDF SMILES Flexibase

36878056

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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)	3.26	7.47	-27.95	3	3	1	42	270.4	4	↓ MOL2 SDF SMILES Flexibase

36878071

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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)	3.11	6.47	-29.08	3	3	1	42	256.373	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	6.38	-6.77	2	3	0	41	255.365	2	↓ MOL2 SDF SMILES Flexibase

36878072

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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)	3.11	6.5	-29.38	3	3	1	42	256.373	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	6.08	-5.75	2	3	0	41	255.365	2	↓ MOL2 SDF SMILES Flexibase

36878075

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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)	2.44	5.96	-29.29	3	3	1	42	242.346	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	5.71	-7.11	2	3	0	41	241.338	2	↓ MOL2 SDF SMILES Flexibase

36878076

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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)	2.44	5.99	-29.51	3	3	1	42	242.346	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	5.42	-6.15	2	3	0	41	241.338	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 122013
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 = 122013 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=122013&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": "122013"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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