ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

62942524

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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)	3.06	7.57	-33.18	2	3	1	20	294.85	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.06	7.96	-40.87	2	3	1	20	294.85	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.06	6	-3.16	1	3	0	19	293.842	4	↓ MOL2 SDF SMILES Flexibase

62942525

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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)	2.49	7.14	-33.18	2	3	1	20	278.395	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.49	7.53	-38.8	2	3	1	20	278.395	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.49	5.57	-3.56	1	3	0	19	277.387	4	↓ MOL2 SDF SMILES Flexibase

62942557

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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)	3.03	7.56	-32.43	2	3	1	20	294.85	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	7.95	-39.09	2	3	1	20	294.85	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	5.99	-3.56	1	3	0	19	293.842	4	↓ MOL2 SDF SMILES Flexibase

62942565

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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	7.11	-33.16	2	3	1	20	278.395	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.52	7.51	-39.96	2	3	1	20	278.395	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.52	5.55	-4.3	1	3	0	19	277.387	4	↓ MOL2 SDF SMILES Flexibase

62942568

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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)	3.16	7.66	-32.39	2	3	1	20	339.301	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.16	8.05	-38.98	2	3	1	20	339.301	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.16	6.1	-3.51	1	3	0	19	338.293	4	↓ MOL2 SDF SMILES Flexibase

62942569

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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	7.85	-32.4	2	3	1	20	274.432	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	8.24	-38.38	2	3	1	20	274.432	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	6.28	-3.25	1	3	0	19	273.424	4	↓ MOL2 SDF SMILES Flexibase

62942597

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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)	2.54	7.12	-34.11	2	3	1	20	278.395	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	7.51	-42.06	2	3	1	20	278.395	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	5.55	-3.89	1	3	0	19	277.387	4	↓ MOL2 SDF SMILES Flexibase

62942598

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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)	3.14	7.77	-32.38	2	3	1	20	339.301	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.14	8.16	-38.1	2	3	1	20	339.301	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.14	6.2	-2.86	1	3	0	19	338.293	4	↓ MOL2 SDF SMILES Flexibase

62942599

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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)	3.01	7.64	-32.35	2	3	1	20	294.85	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	8.03	-38.01	2	3	1	20	294.85	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	6.08	-2.89	1	3	0	19	293.842	4	↓ MOL2 SDF SMILES Flexibase

62942610

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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)	2.80	7.71	-32.22	2	3	1	20	274.432	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	8.1	-37.94	2	3	1	20	274.432	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	6.15	-3.27	1	3	0	19	273.424	4	↓ MOL2 SDF SMILES Flexibase

62942613

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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)	2.83	7.72	-32.17	2	3	1	20	274.432	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.83	8.11	-37.78	2	3	1	20	274.432	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.83	6.16	-3.15	1	3	0	19	273.424	4	↓ MOL2 SDF SMILES Flexibase

62942622

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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)	2.71	7.93	-31.07	2	3	1	20	274.432	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	8.06	-34.23	2	3	1	20	274.432	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	6.37	-2.26	1	3	0	19	273.424	4	↓ MOL2 SDF SMILES Flexibase

62942623

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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)	2.71	7.84	-31.56	2	3	1	20	274.432	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	7.96	-34.14	2	3	1	20	274.432	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	6.28	-2.23	1	3	0	19	273.424	4	↓ MOL2 SDF SMILES Flexibase

62942637

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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)	3.19	7.67	-33.28	2	3	1	20	339.301	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.19	8.06	-40.97	2	3	1	20	339.301	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.19	6.11	-3.17	1	3	0	19	338.293	4	↓ MOL2 SDF SMILES Flexibase

62942665

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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)	2.38	7.05	-32.16	2	3	1	20	260.405	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	7.44	-37.89	2	3	1	20	260.405	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	5.48	-3.14	1	3	0	19	259.397	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 313718
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 = 313718 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=313718&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": "313718"        

    });
</script>

ZINC 12

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SQL Query Was

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