ZINC 12

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52858204

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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)	2.20	8.03	-36.6	1	3	1	25	273.809	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	5.66	-7.37	0	3	0	24	272.801	4	↓ MOL2 SDF SMILES Flexibase

62935586

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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)	1.80	7.12	-50.64	2	5	0	74	296.392	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.80	4.74	-52.91	1	5	-1	72	295.384	5	↓ MOL2 SDF SMILES Flexibase

62935587

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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)	1.80	7.12	-50.25	2	5	0	74	296.392	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.80	4.74	-52.65	1	5	-1	72	295.384	5	↓ MOL2 SDF SMILES Flexibase

62935596

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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)	1.24	6.31	-47.89	2	5	0	74	282.365	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	3.84	-47.29	1	5	-1	72	281.357	5	↓ MOL2 SDF SMILES Flexibase

62935597

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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)	1.24	6.28	-50.05	2	5	0	74	282.365	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	3.87	-52.54	1	5	-1	72	281.357	5	↓ MOL2 SDF SMILES Flexibase

62936124

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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)	0.98	8.4	-48.24	1	5	0	65	296.392	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.98	5.93	-50.17	0	5	-1	64	295.384	5	↓ MOL2 SDF SMILES Flexibase

62936125

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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)	0.98	8.37	-50.32	1	5	0	65	296.392	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.98	5.97	-55.44	0	5	-1	64	295.384	5	↓ MOL2 SDF SMILES Flexibase

62936464

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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)	1.78	9.02	-49.67	1	5	0	65	330.837	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.78	6.56	-50.28	0	5	-1	64	329.829	5	↓ MOL2 SDF SMILES Flexibase

62936465

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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)	1.78	9	-51.46	1	5	0	65	330.837	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.78	6.6	-55.22	0	5	-1	64	329.829	5	↓ MOL2 SDF SMILES Flexibase

62936945

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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	7.64	-47.76	2	5	0	74	310.419	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	5.16	-54.05	1	5	-1	72	309.411	6	↓ MOL2 SDF SMILES Flexibase

62936946

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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	7.59	-45.45	2	5	0	74	310.419	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	5.12	-45.54	1	5	-1	72	309.411	6	↓ MOL2 SDF SMILES Flexibase

62936947

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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)	1.57	6.82	-48.97	2	5	0	74	296.392	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.57	4.34	-54.89	1	5	-1	72	295.384	6	↓ MOL2 SDF SMILES Flexibase

62936948

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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)	1.57	6.77	-45.89	2	5	0	74	296.392	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.57	4.29	-45.84	1	5	-1	72	295.384	6	↓ MOL2 SDF SMILES Flexibase

62937145

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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)	1.32	8.9	-51.14	1	5	0	65	310.419	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	6.43	-59.34	0	5	-1	64	309.411	6	↓ MOL2 SDF SMILES Flexibase

62937146

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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)	1.32	8.85	-45.63	1	5	0	65	310.419	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	6.38	-48.47	0	5	-1	64	309.411	6	↓ MOL2 SDF SMILES Flexibase

62937809

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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	7.58	-48.92	2	5	0	74	310.419	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	5.09	-55.36	1	5	-1	72	309.411	7	↓ MOL2 SDF SMILES Flexibase

62937810

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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	7.53	-45.8	2	5	0	74	310.419	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	5.04	-46.28	1	5	-1	72	309.411	7	↓ MOL2 SDF SMILES Flexibase

49238480

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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)	1.48	4.2	-39.15	3	5	1	63	361.285	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.48	2.06	-14.92	2	5	0	61	360.277	5	↓ MOL2 SDF SMILES Flexibase

49238482

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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)	1.48	4.18	-41.68	3	5	1	63	361.285	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.48	2.36	-16.89	2	5	0	61	360.277	5	↓ MOL2 SDF SMILES Flexibase

49238625

Analogs

36984165
36984624
36984625
36984626
36984627

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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)	0.74	3.04	-34.25	3	5	1	63	282.389	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.74	0.89	-9.88	2	5	0	61	281.381	5	↓ MOL2 SDF SMILES Flexibase

49238627

Analogs

36984165
36984624
36984625
36984626
36984627

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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)	0.74	3.05	-34.46	3	5	1	63	282.389	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.74	0.89	-10	2	5	0	61	281.381	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 9353
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 = 9353 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=9353&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": "9353"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

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