ZINC 12

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ZINC Item

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36333831

Analogs

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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)	3.06	6.05	-12.72	1	7	0	79	480.03	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.06	8.31	-50.47	2	7	1	80	481.038	9	↓ MOL2 SDF SMILES Flexibase

36333833

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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)	3.06	6.09	-12.25	1	7	0	79	480.03	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.06	8.35	-49.53	2	7	1	80	481.038	9	↓ MOL2 SDF SMILES Flexibase

22687180

Analogs

32248859
32248861
32248964
32248966

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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)	4.10	8.31	-9.51	1	6	0	60	446.975	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.10	10.67	-49.43	2	6	1	61	447.983	10	↓ MOL2 SDF SMILES Flexibase

22687184

Analogs

32248859
32248861
32248964
32248966

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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)	4.10	8.02	-9.94	1	6	0	60	446.975	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.10	10.41	-53.84	2	6	1	61	447.983	10	↓ MOL2 SDF SMILES Flexibase

22687358

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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)	2.99	7.13	-11.17	1	6	0	60	410.514	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.99	9.49	-51.27	2	6	1	61	411.522	9	↓ MOL2 SDF SMILES Flexibase

22687362

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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)	2.99	6.83	-11.59	1	6	0	60	410.514	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.99	9.22	-55.7	2	6	1	61	411.522	9	↓ MOL2 SDF SMILES Flexibase

22687377

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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)	2.12	3.33	-21.21	2	8	0	97	461.584	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.12	5.69	-61.13	3	8	1	98	462.592	9	↓ MOL2 SDF SMILES Flexibase

22687382

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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)	2.12	3.41	-21.24	2	8	0	97	461.584	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.12	5.77	-61.31	3	8	1	98	462.592	9	↓ MOL2 SDF SMILES Flexibase

22687404

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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)	1.60	2.47	-16.53	2	7	0	88	403.504	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.60	2.55	-45.83	1	7	-1	90	402.496	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.60	4.83	-56.74	3	7	1	89	404.512	7	↓ MOL2 SDF SMILES Flexibase

22687408

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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)	1.60	2.28	-16.64	2	7	0	88	403.504	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.60	2.35	-45.82	1	7	-1	90	402.496	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.60	4.67	-60.54	3	7	1	89	404.512	7	↓ MOL2 SDF SMILES Flexibase

22687446

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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)	3.27	6.58	-14.52	1	5	0	51	422.447	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.27	8.97	-57.25	2	5	1	52	423.455	9	↓ MOL2 SDF SMILES Flexibase

22687451

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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)	3.27	6.65	-14.19	1	5	0	51	422.447	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.27	9.04	-56.44	2	5	1	52	423.455	9	↓ MOL2 SDF SMILES Flexibase

23018104

Analogs

36722830

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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)	3.19	6.82	-8.83	1	4	0	42	338.451	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.19	9.18	-47.28	2	4	1	43	339.459	5	↓ MOL2 SDF SMILES Flexibase

23018109

Analogs

36722830

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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)	3.19	6.53	-9.25	1	4	0	42	338.451	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.19	8.92	-51.79	2	4	1	43	339.459	5	↓ MOL2 SDF SMILES Flexibase

23018161

Analogs

34686129
34686130

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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)	2.88	7.03	-12.67	1	8	0	97	385.42	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.88	9.39	-50.27	2	8	1	98	386.428	7	↓ MOL2 SDF SMILES Flexibase

23018165

Analogs

34686129
34686130

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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)	2.88	6.73	-13.09	1	8	0	97	385.42	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.88	9.12	-54.56	2	8	1	98	386.428	7	↓ MOL2 SDF SMILES Flexibase

24991796

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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)	3.15	6.41	-10.86	1	4	0	42	389.293	5	↓ MOL2 SDF SMILES Flexibase

24991799

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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)	3.15	6.48	-10.78	1	4	0	42	389.293	5	↓ MOL2 SDF SMILES Flexibase

14246679

Analogs

14246680
32247976
32247977
34670523
34670525

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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)	2.43	4.06	-12.26	1	6	0	60	370.449	7	↓ MOL2 SDF SMILES Flexibase

14246680

Analogs

32247976
32247977
34670523
34670525
34670719

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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)	2.43	4.31	-11.46	1	6	0	60	370.449	7	↓ MOL2 SDF SMILES Flexibase

14252051

Analogs

14252053

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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)	0.76	3.55	-27.85	3	8	0	100	424.501	7	↓ MOL2 SDF SMILES Flexibase

14252053

Analogs

14252051

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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)	0.76	3.42	-27.73	3	8	0	100	424.501	7	↓ MOL2 SDF SMILES Flexibase

69062336

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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)	3.69	8.05	-11.22	1	6	0	60	426.557	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.69	10.31	-50.14	2	6	1	61	427.565	10	↓ MOL2 SDF SMILES Flexibase

69062343

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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)	3.69	8.09	-11.17	1	6	0	60	426.557	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.69	10.35	-49.95	2	6	1	61	427.565	10	↓ MOL2 SDF SMILES Flexibase

69062605

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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)	2.96	7.04	-8.99	1	7	0	87	389.839	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.96	9.3	-46.77	2	7	1	89	390.847	6	↓ MOL2 SDF SMILES Flexibase

69062612

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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)	2.96	7.09	-8.9	1	7	0	87	389.839	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.96	9.35	-46.65	2	7	1	89	390.847	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 13275
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 = 13275 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=13275&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": "13275"        

    });
</script>

ZINC 12

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