ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

41664421

Analogs

13718348
13684334

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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)	4.75	9.45	-11.05	0	4	0	43	347.414	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.75	12.44	-41.28	1	4	1	44	348.422	2	↓ MOL2 SDF SMILES Flexibase

41664587

Analogs

12442387
12442391
13724841

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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)	5.13	9.85	-11.57	0	4	0	43	361.441	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.13	12.87	-41.63	1	4	1	44	362.449	2	↓ MOL2 SDF SMILES Flexibase

41664770

Analogs

13722019
13718348

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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)	5.43	9.97	-10.55	0	4	0	43	381.859	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.43	12.97	-41.92	1	4	1	44	382.867	2	↓ MOL2 SDF SMILES Flexibase

41664952

Analogs

13728954
12442387
13721459

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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)	5.80	10.38	-10.69	0	4	0	43	395.886	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.80	13.39	-42.1	1	4	1	44	396.894	2	↓ MOL2 SDF SMILES Flexibase

41665302

Analogs

12442391
13718348
12442387

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)	5.18	9.16	-12.02	0	5	0	52	391.467	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.18	12.16	-42.81	1	5	1	53	392.475	3	↓ MOL2 SDF SMILES Flexibase

41665492

Analogs

13685167
13719704

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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)	4.40	8.64	-14.22	0	6	0	61	407.466	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.40	11.65	-45.69	1	6	1	62	408.474	4	↓ MOL2 SDF SMILES Flexibase

41665643

Analogs

13692461
12442411
13685167

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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)	4.77	9.08	-14.91	0	6	0	61	421.493	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.77	12.08	-46.16	1	6	1	62	422.501	4	↓ MOL2 SDF SMILES Flexibase

41665817

Analogs

13692004
13718348
12442395

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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)	4.79	8.09	-13.68	0	6	0	61	407.466	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.79	11.09	-43.62	1	6	1	62	408.474	4	↓ MOL2 SDF SMILES Flexibase

41665999

Analogs

32502125
12442399
12442413

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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)	4.79	8.08	-13.52	0	6	0	61	407.466	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.79	11.07	-42.93	1	6	1	62	408.474	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 564642
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 = 564642 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=564642&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": "564642"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results