ZINC 12

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Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

17996094

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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)	4.05	11.84	-27.24	1	4	1	41	292.362	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.05	9.68	-12.35	0	4	0	39	291.354	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.05	11.44	-10.38	0	4	0	39	291.354	5	↓ MOL2 SDF SMILES Flexibase

22726587

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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)	3.63	6.89	-10.14	2	5	0	71	281.315	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.63	7.28	-27.55	3	5	1	72	282.323	4	↓ MOL2 SDF SMILES Flexibase

13281298

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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)	5.38	11.67	-27.18	2	4	1	52	328.823	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.38	12.05	-44.74	0	4	-1	53	326.807	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.38	11.27	-9.65	1	4	0	50	327.815	5	↓ MOL2 SDF SMILES Flexibase

13281299

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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)	4.66	13.53	-22.08	1	7	0	100	338.367	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.66	11.72	-43.77	0	7	-1	99	337.359	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.66	10.95	-12.9	1	7	0	96	338.367	6	↓ MOL2 SDF SMILES Flexibase

13281301

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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)	5.15	11.8	-26.09	2	4	1	52	308.405	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.15	12.18	-51.75	0	4	-1	53	306.389	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.15	11.41	-10.47	1	4	0	50	307.397	5	↓ MOL2 SDF SMILES Flexibase

59417068

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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)	3.74	8.05	-21.91	2	4	1	52	266.324	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.74	9.05	-9.08	1	4	0	50	265.316	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.74	7.86	-13.21	1	4	0	50	265.316	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 3250
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 = 3250 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=3250&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": "3250"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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