ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

53662463

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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)	0.63	7.25	-94.15	4	4	2	52	289.423	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.63	5.05	-49.44	3	4	1	51	288.415	5	↓ MOL2 SDF SMILES Flexibase

62822764

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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	6.57	-43.61	3	4	1	51	278.351	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.24	4.35	-6.02	2	4	0	50	277.343	3	↓ MOL2 SDF SMILES Flexibase

63007118

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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)	1.33	6.51	-44.8	3	4	1	51	296.341	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.33	4.3	-6.59	2	4	0	50	295.333	3	↓ MOL2 SDF SMILES Flexibase

63011369

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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)	2.01	8.63	-48.07	1	3	1	25	299.316	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.01	6.45	-5.97	0	3	0	24	298.308	3	↓ MOL2 SDF SMILES Flexibase

40446723

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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)	2.44	9.04	-44.84	1	3	1	25	297.781	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	6.83	-8.15	0	3	0	24	296.773	3	↓ MOL2 SDF SMILES Flexibase

37816774

Analogs

35663340
37009711

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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	6.6	-41.84	3	4	1	51	278.351	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.24	4.4	-5.91	2	4	0	50	277.343	3	↓ MOL2 SDF SMILES Flexibase

37816782

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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	6.48	-104.81	4	4	2	52	275.396	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.85	3.88	-8.21	2	4	0	50	273.38	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.85	4.28	-56.66	3	4	1	51	274.388	4	↓ MOL2 SDF SMILES Flexibase

37816784

Analogs

35663379
22161998

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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)	0.72	6.31	-44.16	3	4	1	51	260.361	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.72	4.11	-8.56	2	4	0	50	259.353	3	↓ MOL2 SDF SMILES Flexibase

37816785

Analogs

35663375
35206846
3620415

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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	6.31	-43.96	3	4	1	51	260.361	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.74	4.11	-8.83	2	4	0	50	259.353	3	↓ MOL2 SDF SMILES Flexibase

37816796

Analogs

35663367
22170951
20194725

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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)	1.53	7.08	-44.2	3	4	1	51	274.388	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	4.88	-8.45	2	4	0	50	273.38	3	↓ MOL2 SDF SMILES Flexibase

37816804

Analogs

35663347
22222768

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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)	1.76	6.91	-45.16	3	4	1	51	294.806	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.76	4.7	-7.08	2	4	0	50	293.798	3	↓ MOL2 SDF SMILES Flexibase

37816817

Analogs

35663353

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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)	1.53	7.08	-44.04	3	4	1	51	274.388	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	4.88	-9.06	2	4	0	50	273.38	3	↓ MOL2 SDF SMILES Flexibase

37832425

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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)	2.24	9.73	-44.53	1	3	1	25	293.818	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.24	7.53	-8.15	0	3	0	24	292.81	4	↓ MOL2 SDF SMILES Flexibase

37832426

Analogs

36929967

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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)	2.22	9.72	-46.34	1	3	1	25	293.818	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	7.52	-9.26	0	3	0	24	292.81	4	↓ MOL2 SDF SMILES Flexibase

37833663

Analogs

2457054
22175206

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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)	1.19	9.85	-75.19	1	5	0	65	288.347	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.19	7.63	-64.09	0	5	-1	64	287.339	4	↓ MOL2 SDF SMILES Flexibase

37839782

Analogs

22163017
10313758

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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)	1.10	6.53	-41.76	3	4	1	51	260.361	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.10	4.33	-6.52	2	4	0	50	259.353	3	↓ MOL2 SDF SMILES Flexibase

42032751

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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	7.45	-41.87	2	4	1	37	274.388	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.48	5.24	-7.05	1	4	0	36	273.38	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 108877
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 = 108877 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=108877&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": "108877"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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