ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

54770706

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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	6.17	-7.04	1	2	0	25	280.393	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	6.99	-49.28	2	2	1	29	281.401	3	↓ MOL2 SDF SMILES Flexibase

54770707

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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	5.82	-6.72	1	2	0	25	280.393	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	6.99	-49.22	2	2	1	29	281.401	3	↓ MOL2 SDF SMILES Flexibase

54770923

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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)	2.52	6.62	-6.44	1	2	0	25	296.848	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.52	7.44	-48.43	2	2	1	29	297.856	3	↓ MOL2 SDF SMILES Flexibase

54770924

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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)	2.52	6.26	-6.06	1	2	0	25	296.848	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.52	7.44	-48.37	2	2	1	29	297.856	3	↓ MOL2 SDF SMILES Flexibase

54771092

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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)	1.86	6.1	-6.32	1	2	0	25	262.403	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.86	6.92	-47.82	2	2	1	29	263.411	3	↓ MOL2 SDF SMILES Flexibase

54771093

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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)	1.86	5.75	-5.88	1	2	0	25	262.403	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.86	6.93	-47.83	2	2	1	29	263.411	3	↓ MOL2 SDF SMILES Flexibase

37281347

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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)	2.78	7.99	-45.09	2	2	1	29	309.455	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	6.9	-6.87	1	2	0	25	308.447	3	↓ MOL2 SDF SMILES Flexibase

37281349

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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)	2.78	7.36	-44.65	2	2	1	29	309.455	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	6.83	-6.04	1	2	0	25	308.447	3	↓ MOL2 SDF SMILES Flexibase

37281350

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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)	2.78	7.38	-44.89	2	2	1	29	309.455	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	7.32	-7.78	1	2	0	25	308.447	3	↓ MOL2 SDF SMILES Flexibase

37281352

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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)	2.78	8.03	-45.02	2	2	1	29	309.455	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	7.3	-6.29	1	2	0	25	308.447	3	↓ MOL2 SDF SMILES Flexibase

37302926

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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)	3.30	8.44	-44.29	2	2	1	29	325.91	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.30	7.35	-6.36	1	2	0	25	324.902	3	↓ MOL2 SDF SMILES Flexibase

37302928

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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)	3.30	7.81	-43.81	2	2	1	29	325.91	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.30	7.28	-5.39	1	2	0	25	324.902	3	↓ MOL2 SDF SMILES Flexibase

37302930

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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)	3.30	7.82	-44.08	2	2	1	29	325.91	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.30	7.77	-7.14	1	2	0	25	324.902	3	↓ MOL2 SDF SMILES Flexibase

37302932

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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)	3.30	8.48	-44.19	2	2	1	29	325.91	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.30	7.75	-5.82	1	2	0	25	324.902	3	↓ MOL2 SDF SMILES Flexibase

37316091

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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)	2.64	7.92	-44.04	2	2	1	29	291.465	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.64	6.84	-7.05	1	2	0	25	290.457	3	↓ MOL2 SDF SMILES Flexibase

37316092

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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)	2.64	7.3	-43.59	2	2	1	29	291.465	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.64	6.76	-5.52	1	2	0	25	290.457	3	↓ MOL2 SDF SMILES Flexibase

37316093

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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)	2.64	7.31	-43.82	2	2	1	29	291.465	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.64	7.26	-6.97	1	2	0	25	290.457	3	↓ MOL2 SDF SMILES Flexibase

37316094

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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)	2.64	7.96	-43.99	2	2	1	29	291.465	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.64	7.23	-5.96	1	2	0	25	290.457	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 153659
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 = 153659 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=153659&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": "153659"        

    });
</script>

ZINC 12

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SQL Query Was

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