ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36870793

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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)	-1.94	1.49	-61.48	0	7	-1	98	303.36	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.94	3.63	-55.29	1	7	0	99	304.368	4	↓ MOL2 SDF SMILES Flexibase

36870794

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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)	-1.94	1.47	-60.05	0	7	-1	98	303.36	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.94	3.6	-54	1	7	0	99	304.368	4	↓ MOL2 SDF SMILES Flexibase

36870795

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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)	-0.75	4.26	-67.89	1	7	0	99	318.395	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.75	2.05	-60.2	0	7	-1	98	317.387	5	↓ MOL2 SDF SMILES Flexibase

36870796

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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)	-0.75	4.26	-66.56	1	7	0	99	318.395	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.75	2.04	-59.35	0	7	-1	98	317.387	5	↓ MOL2 SDF SMILES Flexibase

69133219

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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	1.46	-59.87	2	5	1	71	275.394	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.21	0.14	-15.92	1	5	0	66	274.386	2	↓ MOL2 SDF SMILES Flexibase

69133220

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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	2	-60.67	2	5	1	71	275.394	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.21	0.69	-15.17	1	5	0	66	274.386	2	↓ MOL2 SDF SMILES Flexibase

69133221

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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	2.04	-59.01	2	5	1	71	275.394	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.21	0.68	-15.35	1	5	0	66	274.386	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 118238
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 = 118238 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=118238&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": "118238"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results