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ZINC 12

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ZINC Item

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52886773

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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)	0.34	2.85	-7.16	1	3	0	46	192.243	2	↓ MOL2 SDF SMILES Flexibase

52886774

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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)	0.34	2.83	-7.18	1	3	0	46	192.243	2	↓ MOL2 SDF SMILES Flexibase

52886997

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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	2.87	-5.83	2	3	0	52	191.259	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.38	3.21	-52.46	3	3	1	53	192.267	2	↓ MOL2 SDF SMILES Flexibase

52886998

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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	2.87	-5.88	2	3	0	52	191.259	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.38	3.21	-52.43	3	3	1	53	192.267	2	↓ MOL2 SDF SMILES Flexibase

52887099

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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)	0.75	3.89	-4.75	1	3	0	38	205.286	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.75	5	-45.93	2	3	1	42	206.294	3	↓ MOL2 SDF SMILES Flexibase

52887100

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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)	0.75	3.85	-4.62	1	3	0	38	205.286	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.75	4.97	-45.97	2	3	1	42	206.294	3	↓ MOL2 SDF SMILES Flexibase

52887101

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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)	1.13	5.84	-43.97	2	3	1	42	220.321	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.13	4.76	-5.2	1	3	0	38	219.313	4	↓ MOL2 SDF SMILES Flexibase

52887102

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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)	1.13	5.82	-43.88	2	3	1	42	220.321	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.13	4.83	-4.41	1	3	0	38	219.313	4	↓ MOL2 SDF SMILES Flexibase

52887103

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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)	1.63	6.6	-44.77	2	3	1	42	234.348	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	5.52	-5.13	1	3	0	38	233.34	5	↓ MOL2 SDF SMILES Flexibase

52887104

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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)	1.63	6.59	-44.7	2	3	1	42	234.348	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	5.6	-4.31	1	3	0	38	233.34	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 31149
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 = 31149 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=31149&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": "31149"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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