ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

70308045

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)	3.51	8.27	-99.46	3	2	2	21	252.446	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	7.04	-28.87	2	2	1	16	251.438	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	6.58	-38.16	2	2	1	20	251.438	3	↓ MOL2 SDF SMILES Flexibase

70308046

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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)	3.51	7.93	-100.04	3	2	2	21	252.446	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	6.68	-28.96	2	2	1	16	251.438	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	6.21	-37.43	2	2	1	20	251.438	3	↓ MOL2 SDF SMILES Flexibase

70308049

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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)	4.39	10.02	-101.16	3	2	2	21	280.5	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.39	8.78	-37.26	2	2	1	20	279.492	5	↓ MOL2 SDF SMILES Flexibase

70308051

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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)	2.60	6.54	-104.49	4	2	2	32	238.419	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	6.23	-28.69	3	2	1	30	237.411	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	4.85	-43.32	3	2	1	31	237.411	2	↓ MOL2 SDF SMILES Flexibase

70308052

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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)	2.60	6.21	-104.05	4	2	2	32	238.419	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	5.91	-28.91	3	2	1	30	237.411	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	4.48	-44.22	3	2	1	31	237.411	2	↓ MOL2 SDF SMILES Flexibase

70308053

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)	3.89	9.27	-99.26	3	2	2	21	266.473	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.89	8.1	-28.46	2	2	1	16	265.465	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.89	8.02	-36.3	2	2	1	20	265.465	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 534244
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 = 534244 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=534244&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": "534244"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results