ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

51170775

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)	2.44	6.01	-56.24	1	6	-1	87	293.686	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	6.41	-37.24	2	6	0	89	294.694	2	↓ MOL2 SDF SMILES Flexibase

51170776

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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)	2.57	6.12	-56.12	1	6	-1	87	338.137	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	6.52	-37.15	2	6	0	89	339.145	2	↓ MOL2 SDF SMILES Flexibase

51170789

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)	1.63	5.48	-60.51	1	6	-1	87	259.241	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	5.88	-36.07	2	6	0	89	260.249	2	↓ MOL2 SDF SMILES Flexibase

51170940

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Popular Name: methyl methyl

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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	6.06	-12.34	1	6	0	73	308.721	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.70	6.48	-38.5	2	6	1	75	309.729	3	↓ MOL2 SDF SMILES Flexibase

51170942

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Popular Name: methyl methyl

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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	6.17	-12.2	1	6	0	73	353.172	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.83	6.59	-38.35	2	6	1	75	354.18	3	↓ MOL2 SDF SMILES Flexibase

51170954

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Popular Name: methyl methyl

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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)	1.89	5.53	-14.31	1	6	0	73	274.276	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.89	5.94	-36.91	2	6	1	75	275.284	3	↓ MOL2 SDF SMILES Flexibase

67955019

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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)	2.61	7.58	-27.61	1	5	1	47	289.355	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	7.1	-11.53	0	5	0	46	288.347	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 17929
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 = 17929 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=17929&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": "17929"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results