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ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

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52813770

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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)	1.74	4.63	-12.35	2	4	0	57	220.301	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.74	5.24	-24.05	3	4	1	58	221.309	2	↓ MOL2 SDF SMILES Flexibase

37066184

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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)	2.64	7.17	-10.87	0	6	0	77	270.701	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.64	7.77	-27.61	1	6	1	78	271.709	3	↓ MOL2 SDF SMILES Flexibase

37077759

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37077846

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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	6.92	-8.68	2	5	0	66	278.381	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.73	6.17	-25.66	3	5	1	67	279.389	4	↓ MOL2 SDF SMILES Flexibase

37077760

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37077845

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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)	2.67	5.39	-10.87	2	5	0	66	278.381	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.67	6.12	-25.27	3	5	1	67	279.389	5	↓ MOL2 SDF SMILES Flexibase

37077762

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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)	2.42	4.71	-11.05	2	5	0	66	264.354	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.42	5.43	-25.31	3	5	1	67	265.362	5	↓ MOL2 SDF SMILES Flexibase

37077763

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37077846

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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)	2.28	5.04	-10.35	2	5	0	66	264.354	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.28	5.55	-25.59	3	5	1	67	265.362	4	↓ MOL2 SDF SMILES Flexibase

37077764

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37077847

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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	3.91	-11.25	2	5	0	66	250.327	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.92	4.63	-25.41	3	5	1	67	251.335	4	↓ MOL2 SDF SMILES Flexibase

37077765

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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)	1.54	2.96	-11.2	2	5	0	66	236.3	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.54	3.7	-25.52	3	5	1	67	237.308	3	↓ MOL2 SDF SMILES Flexibase

58329556

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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)	1.88	5.79	-12.23	1	6	0	69	340.836	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.88	6.39	-32.96	2	6	1	70	341.844	7	↓ MOL2 SDF SMILES Flexibase

42140035

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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)	0.11	0.85	-17.14	4	6	0	100	249.299	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.11	1.45	-27.6	5	6	1	101	250.307	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 23086
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 = 23086 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=23086&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": "23086"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results