ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

49551502

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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)	1.34	3.56	-20.27	3	9	0	126	420.425	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.79	4.28	-41.18	2	9	-1	129	419.417	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.80	0.83	-67.47	2	9	-1	129	419.417	5	↓ MOL2 SDF SMILES Flexibase

49551505

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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)	1.34	3.56	-20.53	3	9	0	126	420.425	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.79	5.29	-37.63	2	9	-1	129	419.417	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.80	0.82	-66.88	2	9	-1	129	419.417	5	↓ MOL2 SDF SMILES Flexibase

49551571

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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)	2.59	5.4	-17.19	3	8	0	117	459.289	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.04	6.13	-35.78	2	8	-1	119	458.281	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	2.68	-61.97	2	8	-1	120	458.281	4	↓ MOL2 SDF SMILES Flexibase

49551573

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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)	2.59	5.39	-17.18	3	8	0	117	459.289	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.04	7.25	-33.02	2	8	-1	119	458.281	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	2.67	-62.75	2	8	-1	120	458.281	4	↓ MOL2 SDF SMILES Flexibase

49551810

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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)	1.31	3.66	-19.53	3	9	0	126	420.425	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.76	4.38	-42.9	2	9	-1	129	419.417	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	0.93	-68.22	2	9	-1	129	419.417	5	↓ MOL2 SDF SMILES Flexibase

49551812

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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)	1.31	3.68	-19.58	3	9	0	126	420.425	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.76	5.4	-38.9	2	9	-1	129	419.417	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	0.95	-67.31	2	9	-1	129	419.417	5	↓ MOL2 SDF SMILES Flexibase

49551866

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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)	1.42	4.38	-18.53	3	8	0	117	408.389	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.87	5.11	-40.07	2	8	-1	119	407.381	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	1.65	-65.32	2	8	-1	120	407.381	4	↓ MOL2 SDF SMILES Flexibase

49551869

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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)	1.42	4.36	-18.5	3	8	0	117	408.389	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.87	6.21	-37.56	2	8	-1	119	407.381	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	1.63	-66.09	2	8	-1	120	407.381	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 586750
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 = 586750 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=586750&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": "586750"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results