ZINC 12

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Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

69841883

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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)	1.63	6.32	-100.22	3	3	2	36	195.31	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.63	5.81	-35.2	2	3	1	34	194.302	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.63	4.61	-6.52	1	3	0	30	193.294	2	↓ MOL2 SDF SMILES Flexibase

69841887

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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)	1.63	6.28	-99.22	3	3	2	36	195.31	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.63	5.7	-33.92	2	3	1	34	194.302	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.63	4.59	-5.93	1	3	0	30	193.294	2	↓ MOL2 SDF SMILES Flexibase

69841983

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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	7.07	-101.28	3	3	2	36	209.337	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	5.37	-6.13	1	3	0	30	207.321	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	6.57	-35.06	2	3	1	34	208.329	3	↓ MOL2 SDF SMILES Flexibase

69841986

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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	7.04	-100.36	3	3	2	36	209.337	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	5.34	-5.5	1	3	0	30	207.321	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	6.46	-33.83	2	3	1	34	208.329	3	↓ MOL2 SDF SMILES Flexibase

69842014

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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)	1.25	5.62	-100.73	3	3	2	36	181.283	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	3.75	-6.84	1	3	0	30	179.267	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	4.95	-35.52	2	3	1	34	180.275	1	↓ MOL2 SDF SMILES Flexibase

69842016

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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)	1.25	5.41	-99.56	3	3	2	36	181.283	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	4.79	-34.44	2	3	1	34	180.275	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	3.68	-6.27	1	3	0	30	179.267	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 477247
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 = 477247 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=477247&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": "477247"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results