ZINC 12

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Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

62948614

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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)	2.77	6.9	-103.96	3	2	2	21	212.381	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	4.35	-0.22	1	2	0	15	210.365	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	5.62	-36.07	2	2	1	20	211.373	1	↓ MOL2 SDF SMILES Flexibase

62948615

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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)	2.77	7.19	-104.34	3	2	2	21	212.381	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	4.61	-0.26	1	2	0	15	210.365	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	5.91	-35.27	2	2	1	20	211.373	1	↓ MOL2 SDF SMILES Flexibase

62948616

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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)	2.77	7.18	-104.38	3	2	2	21	212.381	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	5.88	-34.99	2	2	1	20	211.373	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	4.6	-0.59	1	2	0	15	210.365	1	↓ MOL2 SDF SMILES Flexibase

62948617

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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)	2.77	6.9	-103.97	3	2	2	21	212.381	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	4.32	-0.5	1	2	0	15	210.365	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	5.59	-35.83	2	2	1	20	211.373	1	↓ MOL2 SDF SMILES Flexibase

37246878

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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)	2.09	6.5	-104.22	3	2	2	21	198.354	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	5.19	-37.38	2	2	1	20	197.346	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	5.15	-28.55	2	2	1	16	197.346	1	↓ MOL2 SDF SMILES Flexibase

37246880

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)	2.09	6.42	-104.86	3	2	2	21	198.354	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	4.85	-38.16	2	2	1	20	197.346	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	5.08	-29.75	2	2	1	16	197.346	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 316240
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 = 316240 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=316240&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": "316240"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results