ZINC 12

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ZINC Item

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36754319

Analogs

32753097
32753098
19876696

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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)	-1.56	2.6	-39.19	3	4	1	57	185.247	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.56	0.59	-47.55	3	4	1	57	185.247	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.56	2.92	-111.23	4	4	2	58	186.255	1	↓ MOL2 SDF SMILES Flexibase

36754321

Analogs

32753097
32753098
19876696

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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)	-1.56	2.6	-38.51	3	4	1	57	185.247	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.56	0.53	-47.57	3	4	1	57	185.247	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.56	2.92	-111.2	4	4	2	58	186.255	1	↓ MOL2 SDF SMILES Flexibase

52395946

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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	2.28	-40.61	2	4	1	51	186.231	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.07	0.08	-10.83	1	4	0	50	185.223	1	↓ MOL2 SDF SMILES Flexibase

52395947

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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	2.28	-37.39	2	4	1	51	186.231	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.07	-0.06	-10.82	1	4	0	50	185.223	1	↓ MOL2 SDF SMILES Flexibase

69489888

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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	3.23	-9.08	0	4	0	39	213.277	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.07	5.42	-40.96	1	4	1	40	214.285	2	↓ MOL2 SDF SMILES Flexibase

69489889

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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	2.95	-8.2	0	4	0	39	213.277	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.07	5.32	-40.91	1	4	1	40	214.285	2	↓ MOL2 SDF SMILES Flexibase

69489891

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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	3.02	-7.74	0	4	0	39	213.277	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.07	5.33	-41.36	1	4	1	40	214.285	2	↓ MOL2 SDF SMILES Flexibase

69489893

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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	3.23	-9.08	0	4	0	39	213.277	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.07	5.42	-40.97	1	4	1	40	214.285	2	↓ MOL2 SDF SMILES Flexibase

69720146

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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)	-1.08	1.93	-38.33	3	4	1	57	199.274	1	↓ MOL2 SDF SMILES Flexibase

69720147

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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)	-1.08	1.18	-44.88	3	4	1	57	199.274	1	↓ MOL2 SDF SMILES Flexibase

69721173

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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)	-0.85	1.81	-56.4	3	4	1	57	213.301	3	↓ MOL2 SDF SMILES Flexibase

69721174

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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)	-0.85	1.83	-48.66	3	4	1	57	213.301	3	↓ MOL2 SDF SMILES Flexibase

69723210

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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)	-0.80	2.33	-53.96	3	4	1	57	213.301	2	↓ MOL2 SDF SMILES Flexibase

69723214

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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)	-0.80	1.37	-59.27	3	4	1	57	213.301	2	↓ MOL2 SDF SMILES Flexibase

69723218

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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)	-0.80	1.13	-60.63	3	4	1	57	213.301	2	↓ MOL2 SDF SMILES Flexibase

69723220

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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)	-0.80	1.65	-46.98	3	4	1	57	213.301	2	↓ MOL2 SDF SMILES Flexibase

69724244

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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	4.24	-96.59	4	4	2	58	214.309	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.98	2.03	-45.99	3	4	1	57	213.301	3	↓ MOL2 SDF SMILES Flexibase

69724249

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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	4.23	-104.21	4	4	2	58	214.309	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.98	1.89	-48.18	3	4	1	57	213.301	3	↓ MOL2 SDF SMILES Flexibase

69727191

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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)	-0.88	2.02	-58.84	3	4	1	57	213.301	2	↓ MOL2 SDF SMILES Flexibase

69727194

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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)	-0.88	2.31	-48.64	3	4	1	57	213.301	2	↓ MOL2 SDF SMILES Flexibase

69729283

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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)	-0.92	1.68	-45.79	3	4	1	57	213.301	2	↓ MOL2 SDF SMILES Flexibase

69729286

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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)	-0.92	1.83	-50.56	3	4	1	57	213.301	2	↓ MOL2 SDF SMILES Flexibase

69729289

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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)	-0.92	1.79	-48.4	3	4	1	57	213.301	2	↓ MOL2 SDF SMILES Flexibase

69729292

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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)	-0.92	1.68	-54.67	3	4	1	57	213.301	2	↓ MOL2 SDF SMILES Flexibase

69730076

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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)	-0.79	4.3	-100.25	4	4	2	58	214.309	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.79	1.97	-48.74	3	4	1	57	213.301	3	↓ MOL2 SDF SMILES Flexibase

69730079

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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)	-0.79	4.3	-97.68	4	4	2	58	214.309	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.79	2.09	-48.37	3	4	1	57	213.301	3	↓ MOL2 SDF SMILES Flexibase

69730613

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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)	0.19	6.14	-93.74	3	4	2	47	228.336	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.19	3.94	-43.72	2	4	1	46	227.328	4	↓ MOL2 SDF SMILES Flexibase

69730615

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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)	0.19	6.14	-96.22	3	4	2	47	228.336	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.19	3.93	-45.95	2	4	1	46	227.328	4	↓ MOL2 SDF SMILES Flexibase

69731146

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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)	0.13	3.66	-51.66	2	4	1	46	227.328	4	↓ MOL2 SDF SMILES Flexibase

69731147

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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)	0.13	3.65	-43.39	2	4	1	46	227.328	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 34212
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 = 34212 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=34212&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": "34212"        

    });
</script>

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