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ZINC 12

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ZINC Item

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69945331

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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)	3.47	6.95	-28.74	3	2	1	30	225.4	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.47	6.74	-112.96	4	2	2	32	226.408	2	↓ MOL2 SDF SMILES Flexibase

69945332

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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)	3.47	7.21	-26.98	3	2	1	30	225.4	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.47	6.75	-113.39	4	2	2	32	226.408	2	↓ MOL2 SDF SMILES Flexibase

69945337

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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	6.79	-93.28	4	2	2	32	226.408	2	↓ MOL2 SDF SMILES Flexibase

69945338

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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	6.81	-98.16	4	2	2	32	226.408	2	↓ MOL2 SDF SMILES Flexibase

69945381

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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)	2.26	6.52	-93.98	4	2	2	32	226.408	2	↓ MOL2 SDF SMILES Flexibase

69945382

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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)	2.26	6.6	-95.56	4	2	2	32	226.408	2	↓ MOL2 SDF SMILES Flexibase

69945691

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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)	2.73	6.59	-109.53	4	2	2	32	226.408	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	4.85	-43.81	3	2	1	31	225.4	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	6.77	-30.23	3	2	1	30	225.4	2	↓ MOL2 SDF SMILES Flexibase

69945692

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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)	2.73	7.09	-109.6	4	2	2	32	226.408	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	6.89	-35.19	3	2	1	31	225.4	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	6.77	-30.45	3	2	1	30	225.4	2	↓ MOL2 SDF SMILES Flexibase

69945727

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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)	3.22	6.42	-29.54	2	2	1	25	226.384	2	↓ MOL2 SDF SMILES Flexibase

69945728

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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)	3.22	6.43	-29.79	2	2	1	25	226.384	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 502893
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 = 502893 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=502893&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": "502893"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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