ZINC 12

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)	0.67	6.45	-64.79	2	7	1	77	309.781	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.67	4.21	-22.09	1	7	0	76	308.773	6	↓ MOL2 SDF SMILES Flexibase

62838035

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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)	-2.46	2.24	-75.26	4	7	1	100	247.282	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.46	1.9	-23.9	3	7	0	99	246.274	5	↓ MOL2 SDF SMILES Flexibase

62838036

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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)	-2.46	2.23	-73.86	4	7	1	100	247.282	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.46	1.79	-21.8	3	7	0	99	246.274	5	↓ MOL2 SDF SMILES Flexibase

69707260

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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)	1.81	5.82	-22.67	1	6	0	73	314.176	5	↓ MOL2 SDF SMILES Flexibase

69707262

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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)	1.81	5.82	-22.77	1	6	0	73	314.176	5	↓ MOL2 SDF SMILES Flexibase

65573460

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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)	1.05	5.75	-23.95	1	6	0	73	259.313	5	↓ MOL2 SDF SMILES Flexibase

69817086

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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)	1.99	6.31	-22.69	1	6	0	73	338.209	5	↓ MOL2 SDF SMILES Flexibase

69848386

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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)	2.07	6.7	-23.15	1	6	0	73	327.31	6	↓ MOL2 SDF SMILES Flexibase

40554250

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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)	2.10	4.92	-21.94	1	7	0	82	317.393	7	↓ MOL2 SDF SMILES Flexibase

49270368

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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)	1.72	6.44	-25.3	1	7	0	82	303.366	9	↓ MOL2 SDF SMILES Flexibase

49422953

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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)	1.05	5.16	-22.39	1	6	0	73	277.303	6	↓ MOL2 SDF SMILES Flexibase

49423037

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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)	1.29	5.55	-20.56	1	6	0	73	273.34	6	↓ MOL2 SDF SMILES Flexibase

41904211

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41904213

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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)	0.18	5.8	-59.85	2	7	1	77	293.326	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.18	4.11	-23.1	1	7	0	76	292.318	6	↓ MOL2 SDF SMILES Flexibase

41904213

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41904211

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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)	0.18	5.81	-61.85	2	7	1	77	293.326	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.18	3.32	-21.86	1	7	0	76	292.318	6	↓ MOL2 SDF SMILES Flexibase

41904242

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41904244

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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)	0.95	7.18	-58.34	2	7	1	77	303.39	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.95	4.93	-21.07	1	7	0	76	302.382	7	↓ MOL2 SDF SMILES Flexibase

41904244

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41904242

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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)	0.95	7.19	-57.76	2	7	1	77	303.39	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.95	5.16	-21.79	1	7	0	76	302.382	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 49045
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 = 49045 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=49045&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": "49045"        

    });
</script>

ZINC 12

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