ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

42013784

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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	3.86	-38.8	4	6	1	87	207.261	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.83	3.24	-14.63	3	6	0	85	206.253	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-2.83	3.66	-113.25	5	6	2	88	208.269	3	↓ MOL2 SDF SMILES Flexibase

42013785

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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	3.21	-41.2	4	6	1	87	207.261	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.83	2.89	-13.34	3	6	0	85	206.253	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-2.83	3.76	-113.62	5	6	2	88	208.269	3	↓ MOL2 SDF SMILES Flexibase

42029937

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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)	-2.45	4.74	-37.89	4	6	1	87	221.288	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.45	4.11	-14.2	3	6	0	85	220.28	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-2.45	4.54	-113.25	5	6	2	88	222.296	4	↓ MOL2 SDF SMILES Flexibase

42029940

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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)	-2.45	4.05	-40.82	4	6	1	87	221.288	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.45	3.73	-12.88	3	6	0	85	220.28	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-2.45	4.6	-113.73	5	6	2	88	222.296	4	↓ MOL2 SDF SMILES Flexibase

42030403

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)	-1.95	5.49	-37.6	4	6	1	87	235.315	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.95	4.87	-13.7	3	6	0	85	234.307	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.95	5.3	-113.72	5	6	2	88	236.323	5	↓ MOL2 SDF SMILES Flexibase

42030406

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)	-1.95	4.81	-40.53	4	6	1	87	235.315	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.95	4.49	-12.43	3	6	0	85	234.307	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.95	5.35	-114.21	5	6	2	88	236.323	5	↓ MOL2 SDF SMILES Flexibase

42030865

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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	4.83	-36.27	4	6	1	87	235.315	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.09	4.49	-14.7	3	6	0	85	234.307	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-2.09	4.64	-111.75	5	6	2	88	236.323	4	↓ MOL2 SDF SMILES Flexibase

42030868

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	4.16	-39.21	4	6	1	87	235.315	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.09	3.91	-11.85	3	6	0	85	234.307	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-2.09	4.71	-112.12	5	6	2	88	236.323	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 604249
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 = 604249 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=604249&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": "604249"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results