ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

52853737

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)	2.65	7.86	-9.96	2	4	0	53	267.332	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	8.35	-34.13	3	4	1	54	268.34	4	↓ MOL2 SDF SMILES Flexibase

52853738

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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)	2.74	7.64	-10.14	2	4	0	53	281.359	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.74	8.07	-29.1	3	4	1	54	282.367	4	↓ MOL2 SDF SMILES Flexibase

52853767

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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)	2.23	7.18	-9.92	2	4	0	53	253.305	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.23	7.67	-34.07	3	4	1	54	254.313	4	↓ MOL2 SDF SMILES Flexibase

52853769

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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)	2.32	7	-10.09	2	4	0	53	267.332	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	7.44	-28.97	3	4	1	54	268.34	4	↓ MOL2 SDF SMILES Flexibase

52853770

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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)	2.89	7.6	-9.62	2	4	0	53	281.359	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	7.9	-27.55	3	4	1	54	282.367	5	↓ MOL2 SDF SMILES Flexibase

20890321

Analogs

40181123
40181137
40181138
40181139
40181142

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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	10.85	-13.31	0	5	0	47	351.45	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.27	11.15	-41.22	1	5	1	49	352.458	6	↓ MOL2 SDF SMILES Flexibase

20890325

Analogs

40181119
40181137
40181138
40181139
40181142

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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)	2.90	9.93	-14.05	0	5	0	47	337.423	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.90	10.35	-40.68	1	5	1	49	338.431	6	↓ MOL2 SDF SMILES Flexibase

12538738

Analogs

12530909

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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)	3.41	6.02	-16.72	0	6	0	70	360.435	7	↓ MOL2 SDF SMILES Flexibase

23042555

Analogs

39907044
39907045
39907052
39907053
39907056

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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)	4.31	8.59	-10.6	1	4	0	47	324.424	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.31	9.02	-30.56	2	4	1	49	325.432	7	↓ MOL2 SDF SMILES Flexibase

23042556

Analogs

39907044
39907045

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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)	4.31	8.59	-10.58	1	4	0	47	324.424	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.31	9.02	-30.55	2	4	1	49	325.432	7	↓ MOL2 SDF SMILES Flexibase

58326876

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)	2.70	6.34	-17.91	0	6	0	85	341.392	5	↓ MOL2 SDF SMILES Flexibase

58342851

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)	2.59	5.85	-18.41	0	6	0	70	346.408	6	↓ MOL2 SDF SMILES Flexibase

2575413

Analogs

42897261
42897266
42897269
42897275
42897281

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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)	3.43	-0.68	-9.16	2	4	0	53	267.332	4	↓ MOL2 SDF SMILES Flexibase

2575797

Analogs

42897253
42897264
42897269
42897281

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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	9.34	-31.93	3	4	1	54	272.303	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.15	8.87	-9.6	2	4	0	53	271.295	4	↓ MOL2 SDF SMILES Flexibase

16578572

Analogs

40181123
40181126
40183811
40183970
40183971

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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)	2.85	10.24	-11.03	0	5	0	47	337.423	6	↓ MOL2 SDF SMILES Flexibase

52576368

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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)	2.69	9.31	-46.54	2	4	1	44	282.367	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.69	7.84	-9.05	1	4	0	39	281.359	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.69	9.78	-87.66	3	4	2	45	283.375	6	↓ MOL2 SDF SMILES Flexibase

52576369

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)	2.71	9.24	-47.45	2	4	1	44	282.367	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	7.79	-9.16	1	4	0	39	281.359	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.71	9.72	-82.15	3	4	2	45	283.375	6	↓ MOL2 SDF SMILES Flexibase

52576370

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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)	2.74	9.24	-46.99	2	4	1	44	282.367	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.74	9.72	-83.05	3	4	2	45	283.375	6	↓ MOL2 SDF SMILES Flexibase

41484307

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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)	4.86	11.64	-8.71	0	3	0	27	294.398	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.86	12.13	-34.38	1	3	1	28	295.406	5	↓ MOL2 SDF SMILES Flexibase

37114533

Analogs

259703

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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)	2.23	7.21	-9.81	2	4	0	53	253.305	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.23	7.69	-35.14	3	4	1	54	254.313	4	↓ MOL2 SDF SMILES Flexibase

37114543

Analogs

572575

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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)	3.03	8.44	-9.97	2	4	0	53	281.359	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	8.91	-34.99	3	4	1	54	282.367	4	↓ MOL2 SDF SMILES Flexibase

41582637

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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)	2.89	7.62	-9.48	2	4	0	53	281.359	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	7.91	-28.54	3	4	1	54	282.367	5	↓ MOL2 SDF SMILES Flexibase

41582638

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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)	2.92	7.61	-9.28	2	4	0	53	281.359	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	7.9	-28.24	3	4	1	54	282.367	5	↓ MOL2 SDF SMILES Flexibase

41582642

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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	7.74	-9.16	2	4	0	53	281.359	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.27	8.03	-28.5	3	4	1	54	282.367	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 26914
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 = 26914 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=26914&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": "26914"        

    });
</script>

ZINC 12

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