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ZINC 12

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Format: Representations: Purchasability:

ZINC Item

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52381818

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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)	2.65	8.19	-98.01	3	2	2	21	212.381	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	6.58	-34.48	2	2	1	20	211.373	5	↓ MOL2 SDF SMILES Flexibase

52381819

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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)	2.65	8.19	-97.92	3	2	2	21	212.381	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	6.63	-34.77	2	2	1	20	211.373	5	↓ MOL2 SDF SMILES Flexibase

52382137

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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)	2.51	7.83	-99.11	3	2	2	21	212.381	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	6.54	-29.71	2	2	1	16	211.373	5	↓ MOL2 SDF SMILES Flexibase

52382139

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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)	2.51	7.83	-102.53	3	2	2	21	212.381	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	6.55	-31.24	2	2	1	16	211.373	5	↓ MOL2 SDF SMILES Flexibase

69944578

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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)	1.59	4.67	-97.79	4	3	2	41	228.38	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.59	2.6	-36.42	3	3	1	40	227.372	5	↓ MOL2 SDF SMILES Flexibase

69944579

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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)	1.59	5	-98.25	4	3	2	41	228.38	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.59	2.97	-36.83	3	3	1	40	227.372	5	↓ MOL2 SDF SMILES Flexibase

69944729

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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)	2.51	7.8	-97.44	3	2	2	21	212.381	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.51	5.77	-35.33	2	2	1	20	211.373	5	↓ MOL2 SDF SMILES Flexibase

69944730

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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)	2.51	7.8	-97.48	3	2	2	21	212.381	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.51	5.77	-35.32	2	2	1	20	211.373	5	↓ MOL2 SDF SMILES Flexibase

69945786

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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)	2.84	8.03	-98.1	3	2	2	21	226.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	5.75	-37.61	2	2	1	20	225.4	5	↓ MOL2 SDF SMILES Flexibase

69945787

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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)	2.84	8.09	-98.57	3	2	2	21	226.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	6.44	-34.73	2	2	1	20	225.4	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 225754
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 = 225754 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=225754&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": "225754"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results