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ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

65339298

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: YA-0519 YA-0519

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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)	3.68	6.21	-23.25	1	2	0	37	227.288	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.68	5.75	-45.57	0	2	-1	36	226.28	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.68	4.98	-7.04	1	2	0	33	227.288	1	↓ MOL2 SDF SMILES Flexibase

65348197

Analogs

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Popular Name: YA-7384 YA-7384

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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)	3.25	8.27	-48.16	0	3	-1	53	254.29	2	↓ MOL2 SDF SMILES Flexibase

65348200

Analogs

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Popular Name: YA-7388 YA-7388

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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)	3.56	8.26	-57.12	0	3	-1	53	254.29	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.56	8.67	-41.11	1	3	0	54	255.298	2	↓ MOL2 SDF SMILES Flexibase

65348202

Analogs

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Popular Name: YA-7390 YA-7390

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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)	3.40	8.39	-50.95	0	3	-1	53	254.29	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.40	8.8	-29.85	1	3	0	54	255.298	2	↓ MOL2 SDF SMILES Flexibase

65348204

Analogs

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Popular Name: YA-7392 YA-7392

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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)	3.08	7.03	-49.76	2	4	-1	79	269.305	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.08	7.49	-51.69	3	4	0	80	270.313	2	↓ MOL2 SDF SMILES Flexibase

65348205

Analogs

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Popular Name: YA-7393 YA-7393

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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)	3.08	7.37	-47.45	2	4	-1	79	269.305	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.08	7.83	-44.54	3	4	0	80	270.313	2	↓ MOL2 SDF SMILES Flexibase

65348206

Analogs

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Popular Name: YA-7394 YA-7394

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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)	3.38	5.16	-51.43	1	4	-1	73	270.289	2	↓ MOL2 SDF SMILES Flexibase

65348209

Analogs

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Popular Name: YA-7397 YA-7397

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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)	3.65	7.67	-54.75	0	4	-1	62	284.316	3	↓ MOL2 SDF SMILES Flexibase

65348210

Analogs

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Popular Name: YA-7398 YA-7398

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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)	4.27	8.71	-48.29	0	3	-1	53	288.735	2	↓ MOL2 SDF SMILES Flexibase

65348211

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: YA-7399 YA-7399

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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)	4.27	8.7	-44.54	0	3	-1	53	288.735	2	↓ MOL2 SDF SMILES Flexibase

65355894

Analogs

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Popular Name: YB-3947 YB-3947

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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)	3.39	7	-57.2	2	4	-1	79	269.305	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.39	7.42	-38.85	3	4	0	80	270.313	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 393890
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 = 393890 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=393890&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": "393890"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results