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ZINC 12

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ZINC Item

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49627957

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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)	2.90	8.33	-54.05	0	5	-1	75	301.347	7	↓ MOL2 SDF SMILES Flexibase

49627958

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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)	2.92	8.33	-54.03	0	5	-1	75	301.347	7	↓ MOL2 SDF SMILES Flexibase

5778174

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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)	3.12	-0.04	-8.18	0	3	0	35	250.298	5	↓ MOL2 SDF SMILES Flexibase

53451245

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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	5.46	-15.89	4	8	0	133	307.335	6	↓ MOL2 SDF SMILES Flexibase

5198493

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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)	3.41	4.67	-8.04	4	5	0	87	341.234	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.41	5.01	-29.7	5	5	1	88	342.242	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.41	5.25	-100.54	6	5	2	90	343.25	5	↓ MOL2 SDF SMILES Flexibase

5198506

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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)	3.23	4.61	-9.49	4	5	0	87	296.783	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.23	4.95	-29.87	5	5	1	88	297.791	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.23	5.18	-97.94	6	5	2	90	298.799	5	↓ MOL2 SDF SMILES Flexibase

5198507

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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)	3.39	4.67	-8.27	4	5	0	87	341.234	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.39	4.95	-30.71	5	5	1	88	342.242	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.39	5.25	-98.56	6	5	2	90	343.25	5	↓ MOL2 SDF SMILES Flexibase

40445171

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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)	2.33	4.37	-11.45	4	6	0	111	287.348	5	↓ MOL2 SDF SMILES Flexibase

37114640

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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)	2.13	1.08	-47.17	2	5	-1	84	262.314	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.67	3.07	-10.62	3	5	0	81	263.322	5	↓ MOL2 SDF SMILES Flexibase

41895750

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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)	4.30	7.48	-8.07	0	3	0	35	300.305	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 2158
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 = 2158 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=2158&filter.purchasability=annotated

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<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": "2158"        

    });
</script>

ZINC 12

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