ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

54827875

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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)	2.00	5.39	-54.95	2	4	1	66	220.296	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	4.31	-15.77	1	4	0	62	219.288	3	↓ MOL2 SDF SMILES Flexibase

54827878

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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)	2.00	5.6	-49.16	2	4	1	66	220.296	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	4.59	-13.72	1	4	0	62	219.288	3	↓ MOL2 SDF SMILES Flexibase

54827881

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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)	2.00	5.6	-45.68	2	4	1	66	220.296	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	4.41	-8.6	1	4	0	62	219.288	3	↓ MOL2 SDF SMILES Flexibase

54827885

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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)	2.00	5.39	-50	2	4	1	66	220.296	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	4.28	-11.56	1	4	0	62	219.288	3	↓ MOL2 SDF SMILES Flexibase

69847819

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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)	1.58	4.38	-44.14	2	4	1	52	225.312	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.58	3.18	-8.01	1	4	0	47	224.304	4	↓ MOL2 SDF SMILES Flexibase

69847821

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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)	1.58	4.52	-40.59	2	4	1	52	225.312	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.58	3.34	-7.75	1	4	0	47	224.304	4	↓ MOL2 SDF SMILES Flexibase

69847823

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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)	1.58	4.52	-39.97	2	4	1	52	225.312	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.58	3.33	-7.11	1	4	0	47	224.304	4	↓ MOL2 SDF SMILES Flexibase

69847825

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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)	1.58	4.37	-43.46	2	4	1	52	225.312	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.58	3.2	-8.31	1	4	0	47	224.304	4	↓ MOL2 SDF SMILES Flexibase

41670972

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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)	2.13	4.56	-40.96	2	3	1	43	181.259	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 29706
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 = 29706 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=29706&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": "29706"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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