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ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

52855076

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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)	1.34	7.6	-41.84	3	4	1	48	245.35	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.34	4.98	-9.23	2	4	0	47	244.342	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.34	8.09	-94.96	4	4	2	50	246.358	3	↓ MOL2 SDF SMILES Flexibase

52855078

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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)	1.34	7.46	-45.89	3	4	1	48	245.35	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.34	5.28	-7.75	2	4	0	47	244.342	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.34	7.95	-95.16	4	4	2	50	246.358	3	↓ MOL2 SDF SMILES Flexibase

52855080

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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)	1.43	7.24	-42.21	3	4	1	48	259.377	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	4.69	-10.17	2	4	0	47	258.369	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.43	7.68	-88.52	4	4	2	50	260.385	3	↓ MOL2 SDF SMILES Flexibase

52855082

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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)	1.43	7.2	-46.8	3	4	1	48	259.377	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	5.07	-8.5	2	4	0	47	258.369	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.43	7.64	-89.22	4	4	2	50	260.385	3	↓ MOL2 SDF SMILES Flexibase

52855083

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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	7.66	-42.36	3	4	1	48	273.404	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	5.22	-9.73	2	4	0	47	272.396	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	8.33	-88.62	4	4	2	50	274.412	4	↓ MOL2 SDF SMILES Flexibase

52855085

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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	7.79	-46.92	3	4	1	48	273.404	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	5.55	-8.18	2	4	0	47	272.396	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	8.22	-87.67	4	4	2	50	274.412	4	↓ MOL2 SDF SMILES Flexibase

52855087

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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)	2.51	8.57	-42.05	3	4	1	48	287.431	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	6	-9.51	2	4	0	47	286.423	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.51	9.11	-89.39	4	4	2	50	288.439	5	↓ MOL2 SDF SMILES Flexibase

52855089

Analogs

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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)	2.51	8.57	-46.97	3	4	1	48	287.431	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	6.4	-7.87	2	4	0	47	286.423	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.51	9	-88.42	4	4	2	50	288.439	5	↓ MOL2 SDF SMILES Flexibase

52855090

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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	8.41	-41.97	3	4	1	48	287.431	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	5.83	-9.35	2	4	0	47	286.423	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.49	8.94	-86.85	4	4	2	50	288.439	4	↓ MOL2 SDF SMILES Flexibase

52855091

Analogs

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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	8.24	-46.46	3	4	1	48	287.431	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	6.07	-7.83	2	4	0	47	286.423	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.49	8.83	-87	4	4	2	50	288.439	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 26930
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 = 26930 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=26930&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": "26930"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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