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ZINC 12

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ZINC Item

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61410326

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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)	0.12	3.35	-63.63	3	5	1	74	271.344	5	↓ MOL2 SDF SMILES Flexibase

61410433

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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)	-0.15	2.56	-66.51	3	5	1	74	257.317	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.15	2.17	-11.68	2	5	0	72	256.309	4	↓ MOL2 SDF SMILES Flexibase

61411777

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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)	0.56	5.88	-46.55	0	6	-1	86	284.295	5	↓ MOL2 SDF SMILES Flexibase

61411858

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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	5.43	-48.97	0	6	-1	86	270.268	4	↓ MOL2 SDF SMILES Flexibase

61415153

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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)	0.50	5.71	-15.84	0	5	0	70	266.304	4	↓ MOL2 SDF SMILES Flexibase

61415293

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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)	0.23	4.32	-16.28	2	5	0	72	300.387	5	↓ MOL2 SDF SMILES Flexibase

61415745

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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)	0.41	1.95	-13.7	1	5	0	66	257.293	4	↓ MOL2 SDF SMILES Flexibase

61415942

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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)	0.41	0.49	-60.31	4	5	1	83	229.263	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.41	0.14	-11.9	3	5	0	81	228.255	2	↓ MOL2 SDF SMILES Flexibase

61415946

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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)	0.41	0.26	-55.34	4	5	1	83	229.263	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.41	-0.06	-13.62	3	5	0	81	228.255	2	↓ MOL2 SDF SMILES Flexibase

61415949

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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)	0.41	0.26	-55.36	4	5	1	83	229.263	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.41	-0.07	-14.33	3	5	0	81	228.255	2	↓ MOL2 SDF SMILES Flexibase

61415951

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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)	0.41	0.49	-60.29	4	5	1	83	229.263	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.41	0.19	-13.37	3	5	0	81	228.255	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 214432
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 = 214432 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=214432&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": "214432"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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