ZINC 12

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ZINC Item

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19865123

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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)	1.56	4.1	-10.89	0	2	0	6	202.348	2	↓ MOL2 SDF SMILES Flexibase

12402041

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12402042
33246567

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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)	4.54	-3.17	-29.3	2	10	0	127	467.573	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.54	-2.97	-50.82	1	10	-1	130	466.565	6	↓ MOL2 SDF SMILES Flexibase

12402042

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33246567
12402041

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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)	4.54	-3.12	-21.99	2	10	0	127	467.573	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.54	-3.02	-49.52	1	10	-1	130	466.565	6	↓ MOL2 SDF SMILES Flexibase

12402043

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12402044

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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)	4.33	8.83	-31.9	2	10	0	127	461.525	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.33	9.49	-49.17	1	10	-1	130	460.517	6	↓ MOL2 SDF SMILES Flexibase

12402044

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12402043

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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)	4.33	9.38	-30.23	2	10	0	127	461.525	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.33	9.63	-57.43	1	10	-1	130	460.517	6	↓ MOL2 SDF SMILES Flexibase

59110357

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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)	2.29	7.41	-9.13	0	2	0	20	251.376	2	↓ MOL2 SDF SMILES Flexibase

59110358

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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)	3.81	9.79	-9.85	1	3	0	41	363.548	8	↓ MOL2 SDF SMILES Flexibase

68961271

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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)	2.87	7.48	-20.06	0	4	0	27	390.361	3	↓ MOL2 SDF SMILES Flexibase

66858953

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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)	2.70	6.66	-17.07	1	4	0	36	341.546	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.70	9.01	-52.83	2	4	1	37	342.554	5	↓ MOL2 SDF SMILES Flexibase

69796372

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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	4.31	-13.26	0	4	0	19	315.508	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	6.31	-51	1	4	1	20	316.516	4	↓ MOL2 SDF SMILES Flexibase

69796374

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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	4.45	-13.12	0	4	0	19	315.508	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	6.48	-41.92	1	4	1	20	316.516	4	↓ MOL2 SDF SMILES Flexibase

48961593

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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)	1.07	4.13	-17.19	1	4	0	36	287.454	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	6.62	-54.82	2	4	1	37	288.462	4	↓ MOL2 SDF SMILES Flexibase

49227463

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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)	2.86	6.87	-14.55	0	4	0	23	328.894	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.86	9.21	-51.49	1	4	1	24	329.902	3	↓ MOL2 SDF SMILES Flexibase

49281506

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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)	1.40	4.96	-14.97	1	4	0	36	299.465	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.40	7.45	-51.77	2	4	1	37	300.473	4	↓ MOL2 SDF SMILES Flexibase

49281545

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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)	1.23	4.08	-18.44	0	5	0	45	298.437	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.23	6.55	-59.24	1	5	1	47	299.445	3	↓ MOL2 SDF SMILES Flexibase

49281547

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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)	1.23	3.9	-15.55	0	5	0	45	298.437	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.23	6.23	-53.54	1	5	1	47	299.445	3	↓ MOL2 SDF SMILES Flexibase

49320259

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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)	3.16	8.2	-10.77	0	2	0	6	302.468	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.16	10.76	-36.98	1	2	1	8	303.476	4	↓ MOL2 SDF SMILES Flexibase

49320261

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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)	3.16	8.33	-13.58	0	2	0	6	302.468	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.16	10.63	-40.55	1	2	1	8	303.476	4	↓ MOL2 SDF SMILES Flexibase

49320307

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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	5.93	-47.69	2	5	1	40	301.461	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.74	3.45	-18.6	1	5	0	39	300.453	3	↓ MOL2 SDF SMILES Flexibase

49320317

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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)	1.23	4.11	-16.38	0	5	0	45	298.437	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.23	6.6	-56.15	1	5	1	47	299.445	3	↓ MOL2 SDF SMILES Flexibase

49516203

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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)	2.47	6.94	-15.83	0	4	0	23	328.894	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	9.27	-47.91	1	4	1	24	329.902	3	↓ MOL2 SDF SMILES Flexibase

38582838

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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	5.25	-39.28	3	7	1	82	378.503	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	5.88	-47.59	2	7	0	85	377.495	3	↓ MOL2 SDF SMILES Flexibase

38599051

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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)	2.78	7.78	-8.63	0	2	0	20	251.376	3	↓ MOL2 SDF SMILES Flexibase

42095721

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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)	2.82	7.04	-13.59	0	4	0	23	373.345	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.82	9.36	-51.85	1	4	1	24	374.353	3	↓ MOL2 SDF SMILES Flexibase

42108673

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42108675

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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)	1.09	1.86	-20.4	1	5	0	53	323.509	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.09	4.34	-58.93	2	5	1	54	324.517	5	↓ MOL2 SDF SMILES Flexibase

42108675

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42108673

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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)	1.09	1.67	-20.88	1	5	0	53	323.509	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.09	4.01	-57.3	2	5	1	54	324.517	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 7447
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 = 7447 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=7447&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": "7447"        

    });
</script>

ZINC 12

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