ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

52882235

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)	1.86	6.89	-40.59	3	4	1	51	288.415	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.86	4.67	-5.74	2	4	0	50	287.407	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.86	7.09	-105.73	4	4	2	52	289.423	4	↓ MOL2 SDF SMILES Flexibase

52882236

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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)	1.86	6.83	-43.04	3	4	1	51	288.415	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.86	4.62	-7.41	2	4	0	50	287.407	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.86	7.07	-112.12	4	4	2	52	289.423	4	↓ MOL2 SDF SMILES Flexibase

52923164

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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)	1.28	7.36	-46.82	3	4	1	51	274.388	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.28	5.14	-9.31	2	4	0	50	273.38	4	↓ MOL2 SDF SMILES Flexibase

37816792

Analogs

19680481
35663352

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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)	1.31	5.16	-9.28	2	4	0	50	273.38	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.31	7.37	-46.44	3	4	1	51	274.388	4	↓ MOL2 SDF SMILES Flexibase

37816797

Analogs

35663360
35663361
34758180

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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)	-0.46	4.01	-7.26	2	4	0	50	273.38	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.46	4.35	-43.38	3	4	1	51	274.388	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.46	6.22	-44.73	3	4	1	51	274.388	4	↓ MOL2 SDF SMILES Flexibase

37816798

Analogs

35663360
35663361
34758180

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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)	-0.46	4	-8.02	2	4	0	50	273.38	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.46	4.32	-43.33	3	4	1	51	274.388	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.46	6.2	-46.11	3	4	1	51	274.388	4	↓ MOL2 SDF SMILES Flexibase

37832413

Analogs

36720077
36720078
37009322
37009323
37009327

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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)	2.61	7.67	-7.65	0	3	0	24	292.81	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	9.88	-45.6	1	3	1	25	293.818	4	↓ MOL2 SDF SMILES Flexibase

37832414

Analogs

36720077
36720078
37009322
37009323
37009327

Draw Identity 99% 90% 80% 70%

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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)	2.61	7.68	-7.92	0	3	0	24	292.81	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	9.88	-46.02	1	3	1	25	293.818	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 30521
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 = 30521 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=30521&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": "30521"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results