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ZINC 12

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ZINC Item

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69842622

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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)	1.36	3.95	-94.49	4	3	2	41	214.353	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	2.74	-37.79	3	3	1	37	213.345	1	↓ MOL2 SDF SMILES Flexibase

69842624

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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)	1.36	3.78	-93.45	4	3	2	41	214.353	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	2.81	-35.19	3	3	1	37	213.345	1	↓ MOL2 SDF SMILES Flexibase

69842635

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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)	1.73	4.62	-94.25	4	3	2	41	228.38	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.73	3.41	-36.71	3	3	1	37	227.372	2	↓ MOL2 SDF SMILES Flexibase

69842639

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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)	1.73	4.45	-93.68	4	3	2	41	228.38	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.73	3.49	-33.98	3	3	1	37	227.372	2	↓ MOL2 SDF SMILES Flexibase

69842817

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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)	0.76	1.58	-97.64	5	3	2	53	200.326	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.76	0.63	-39.87	4	3	1	49	199.318	1	↓ MOL2 SDF SMILES Flexibase

69842818

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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)	0.76	1.72	-98.48	5	3	2	53	200.326	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.76	0.5	-42.65	4	3	1	49	199.318	1	↓ MOL2 SDF SMILES Flexibase

70318841

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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)	2.23	5.37	-95.93	4	3	2	41	242.407	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	4.15	-37.34	3	3	1	37	241.399	3	↓ MOL2 SDF SMILES Flexibase

70318842

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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)	2.23	5.2	-95.25	4	3	2	41	242.407	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	4.23	-34.76	3	3	1	37	241.399	3	↓ MOL2 SDF SMILES Flexibase

70318845

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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)	2.03	5.14	-94.02	4	3	2	41	242.407	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	3.93	-35.12	3	3	1	37	241.399	2	↓ MOL2 SDF SMILES Flexibase

70318846

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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)	2.03	4.97	-93.04	4	3	2	41	242.407	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	4	-32.67	3	3	1	37	241.399	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 477433
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 = 477433 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=477433&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": "477433"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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