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ZINC 12

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ZINC Item

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48939111

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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)	2.21	5.01	-13.89	1	4	0	55	223.301	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	4.3	-47.46	0	4	-1	61	222.293	2	↓ MOL2 SDF SMILES Flexibase

48941922

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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)	1.92	5.75	-14.03	1	4	0	55	237.328	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	5.04	-49.8	0	4	-1	61	236.32	2	↓ MOL2 SDF SMILES Flexibase

48942104

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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)	2.50	6.51	-13.55	1	4	0	55	251.355	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	5.79	-49.74	0	4	-1	61	250.347	3	↓ MOL2 SDF SMILES Flexibase

48942118

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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)	3.24	7.76	-13.12	1	4	0	55	279.409	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.43	7.16	-49.82	0	4	-1	61	278.401	4	↓ MOL2 SDF SMILES Flexibase

48942131

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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)	3.56	8.06	-13.17	1	4	0	55	279.409	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.74	7.35	-49.38	0	4	-1	61	278.401	5	↓ MOL2 SDF SMILES Flexibase

48942139

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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)	4.06	8.84	-13.11	1	4	0	55	293.436	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.25	8.12	-49.29	0	4	-1	61	292.428	6	↓ MOL2 SDF SMILES Flexibase

48942146

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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)	3.67	8.39	-12.89	1	4	0	55	293.436	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.85	7.68	-50.6	0	4	-1	61	292.428	5	↓ MOL2 SDF SMILES Flexibase

48942173

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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)	2.98	7.12	-13.15	1	4	0	55	265.382	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	6.41	-49.91	0	4	-1	61	264.374	3	↓ MOL2 SDF SMILES Flexibase

48942217

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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)	3.65	7.61	-13.2	1	4	0	55	279.409	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.83	6.9	-50.92	0	4	-1	61	278.401	3	↓ MOL2 SDF SMILES Flexibase

48942234

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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)	1.56	2.85	-55.16	1	7	-1	103	315.4	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.56	2.76	-20.45	2	7	0	101	316.408	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 439291
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 = 439291 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=439291&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": "439291"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

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