ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

69141579

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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)	-0.21	-0.03	-14.96	3	6	0	90	258.347	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.21	0.1	-37.11	4	6	1	91	259.355	2	↓ MOL2 SDF SMILES Flexibase

69141581

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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)	-0.21	-0.4	-16.28	3	6	0	90	258.347	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.21	-0.27	-37.33	4	6	1	91	259.355	2	↓ MOL2 SDF SMILES Flexibase

69144716

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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)	0.11	1.25	-22.75	3	6	0	90	302.425	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.11	1.38	-48.88	4	6	1	91	303.433	3	↓ MOL2 SDF SMILES Flexibase

69144717

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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)	0.11	1.13	-20	3	6	0	90	302.425	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.11	1.26	-49.97	4	6	1	91	303.433	3	↓ MOL2 SDF SMILES Flexibase

69145110

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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)	0.27	2.83	-19.7	1	8	0	110	288.329	3	↓ MOL2 SDF SMILES Flexibase

69145111

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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)	0.27	2.41	-17.01	1	8	0	110	288.329	3	↓ MOL2 SDF SMILES Flexibase

69146406

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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)	-0.12	2.82	-52.99	1	7	-1	104	286.333	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.12	2.95	-42.98	2	7	0	105	287.341	3	↓ MOL2 SDF SMILES Flexibase

69146407

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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)	-0.12	2.31	-58.2	1	7	-1	104	286.333	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.12	2.43	-47	2	7	0	105	287.341	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 289152
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 = 289152 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=289152&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": "289152"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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