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ZINC 12

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ZINC Item

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49628552

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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)	-0.60	4.51	-45.52	3	6	1	81	285.327	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.60	4	-17.48	2	6	0	80	284.319	5	↓ MOL2 SDF SMILES Flexibase

49629475

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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)	-1.17	5.22	-92.48	5	6	2	89	285.351	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.17	4.81	-43	4	6	1	87	284.343	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.17	4.7	-57.84	4	6	1	87	284.343	5	↓ MOL2 SDF SMILES Flexibase

48941283

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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)	0.82	6.61	-40.84	2	5	1	61	291.4	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.82	6.14	-16.04	1	5	0	60	290.392	6	↓ MOL2 SDF SMILES Flexibase

48941361

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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)	0.33	3.96	-38.16	2	6	1	70	275.332	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.33	3.48	-13.62	1	6	0	69	274.324	6	↓ MOL2 SDF SMILES Flexibase

48941369

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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)	-0.01	6.07	-37.31	2	5	1	61	259.333	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.01	5.59	-13.61	1	5	0	60	258.325	5	↓ MOL2 SDF SMILES Flexibase

41893297

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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)	0.81	6.72	-42.04	2	5	1	61	299.276	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.81	6.21	-13.6	1	5	0	60	298.268	6	↓ MOL2 SDF SMILES Flexibase

39262654

Analogs

48343504

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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)	2.68	10.09	-43.8	2	5	1	61	333.481	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	9.58	-15.5	1	5	0	60	332.473	10	↓ MOL2 SDF SMILES Flexibase

39263442

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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)	1.61	8.53	-43.99	2	5	1	61	305.427	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	8.02	-15.71	1	5	0	60	304.419	8	↓ MOL2 SDF SMILES Flexibase

39263485

Analogs

58378901
23187129

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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)	1.12	6.84	-46.57	2	6	1	70	329.302	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.12	6.32	-18.49	1	6	0	69	328.294	8	↓ MOL2 SDF SMILES Flexibase

39264143

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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)	0.59	4.22	-44.95	2	7	1	80	291.331	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.59	3.71	-16.51	1	7	0	78	290.323	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 3061
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 = 3061 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=3061&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": "3061"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results