ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

22769978

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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)	3.10	7.63	-47.89	2	5	1	64	322.175	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.10	7.53	-46.04	0	5	-1	66	320.159	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.10	9.1	-22.76	1	5	0	67	321.167	3	↓ MOL2 SDF SMILES Flexibase

22769981

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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)	1.98	6.39	-16.84	1	8	0	109	297.274	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	8.76	-25.98	1	8	0	113	297.274	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	7.27	-54.44	2	8	1	110	298.282	4	↓ MOL2 SDF SMILES Flexibase

22769983

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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)	2.70	7.25	-50.62	2	5	1	64	287.73	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	7.02	-56.59	0	5	-1	66	285.714	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	7.54	-56.74	2	5	1	62	287.73	3	↓ MOL2 SDF SMILES Flexibase

22769985

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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)	2.88	8.85	-40.64	2	6	1	68	324.408	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.88	8	-15.05	1	6	0	66	323.4	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.88	8.91	-32.28	3	6	0	69	325.416	6	↓ MOL2 SDF SMILES Flexibase

22769994

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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)	1.65	6.47	-20.91	2	6	0	74	283.311	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	5.47	-53.93	0	6	-1	75	281.295	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	4.5	-16.22	1	6	0	72	282.303	4	↓ MOL2 SDF SMILES Flexibase

22769998

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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)	2.02	7.4	-20.77	2	6	0	74	297.338	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	6.39	-54.28	0	6	-1	75	295.322	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	5.42	-16.03	1	6	0	72	296.33	5	↓ MOL2 SDF SMILES Flexibase

22770000

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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	8.74	-50.12	0	8	-1	111	330.711	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	7.74	-17.23	1	8	0	109	331.719	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	10.11	-32.56	1	8	0	113	331.719	4	↓ MOL2 SDF SMILES Flexibase

22770007

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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)	2.04	6.56	-19.14	2	5	0	64	253.285	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	5.29	-50.27	0	5	-1	66	251.269	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	4.43	-17.76	1	5	0	63	252.277	3	↓ MOL2 SDF SMILES Flexibase

22770009

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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	6.3	-13.7	1	5	0	63	331.173	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	7.08	-48.97	0	5	-1	66	330.165	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.83	7.18	-45.24	2	5	1	64	332.181	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 126068
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 = 126068 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=126068&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": "126068"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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