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

52830970

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)	0.47	3.11	-32.28	2	4	1	52	207.282	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.47	2.93	-10.82	1	4	0	51	206.274	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.47	3.09	-35.83	2	4	1	52	207.282	3	↓ MOL2 SDF SMILES Flexibase

52831067

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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)	0.25	2.5	-32.17	2	4	1	52	193.255	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.25	2.5	-35.69	2	4	1	52	193.255	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.25	2.32	-10.77	1	4	0	51	192.247	3	↓ MOL2 SDF SMILES Flexibase

40444458

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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)	0.35	2.9	-11.57	1	6	0	77	250.283	5	↓ MOL2 SDF SMILES Flexibase

49534753

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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)	0.99	2.79	-13.64	3	5	0	77	279.394	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.99	2.91	-35.91	4	5	1	78	280.402	4	↓ MOL2 SDF SMILES Flexibase

49534777

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)	1.21	3.4	-13.46	3	5	0	77	293.421	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.21	3.51	-36.13	4	5	1	78	294.429	4	↓ MOL2 SDF SMILES Flexibase

49534910

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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)	0.09	2.84	-53.41	1	6	-1	91	235.248	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.09	3	-43.11	2	6	0	92	236.256	4	↓ MOL2 SDF SMILES Flexibase

49534953

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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)	0.31	3.46	-53.49	1	6	-1	91	249.275	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.31	3.62	-43.03	2	6	0	92	250.283	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 25733
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 = 25733 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=25733&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": "25733"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results