ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

37320324

Analogs

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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	9.21	-54.36	2	3	1	34	292.403	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	8.72	-7.85	1	3	0	30	291.395	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.42	9.72	-118.63	3	3	2	36	293.411	4	↓ MOL2 SDF SMILES Flexibase

37320325

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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	9.58	-55.66	2	3	1	34	292.403	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	8.74	-11.76	1	3	0	30	291.395	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.42	10.09	-119.64	3	3	2	36	293.411	4	↓ MOL2 SDF SMILES Flexibase

37320326

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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	9.85	-55.84	2	3	1	34	292.403	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	9.1	-9.66	1	3	0	30	291.395	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.42	10.37	-117.05	3	3	2	36	293.411	4	↓ MOL2 SDF SMILES Flexibase

37320327

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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	8.92	-53.63	2	3	1	34	292.403	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	8.78	-9.86	1	3	0	30	291.395	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.42	9.44	-123.58	3	3	2	36	293.411	4	↓ MOL2 SDF SMILES Flexibase

37320332

Analogs

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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)	1.96	9.67	-46.93	2	3	1	34	308.858	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	8.86	-7.6	1	3	0	30	307.85	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.96	10.18	-110.73	3	3	2	36	309.866	4	↓ MOL2 SDF SMILES Flexibase

37320333

Analogs

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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)	1.96	10.06	-48.7	2	3	1	34	308.858	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	9.21	-7.81	1	3	0	30	307.85	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.96	10.57	-110.8	3	3	2	36	309.866	4	↓ MOL2 SDF SMILES Flexibase

37320334

Analogs

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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)	1.96	10.33	-48.68	2	3	1	34	308.858	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	9.58	-6.64	1	3	0	30	307.85	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.96	10.84	-109.36	3	3	2	36	309.866	4	↓ MOL2 SDF SMILES Flexibase

37320335

Analogs

Draw Identity 99% 90% 80% 70%

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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)	1.96	9.4	-46.28	2	3	1	34	308.858	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	9.08	-8.38	1	3	0	30	307.85	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.96	9.9	-114.67	3	3	2	36	309.866	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 564347
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 = 564347 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=564347&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": "564347"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results