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

41663451

Analogs

19882494
19882500

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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)	5.32	12.8	-16.84	0	6	0	73	469.468	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.32	15.63	-56.92	1	6	1	74	470.476	4	↓ MOL2 SDF SMILES Flexibase

41663463

Analogs

19882541
19882546

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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)	4.80	11.9	-19.72	0	8	0	91	511.53	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.80	14.77	-58.49	1	8	1	93	512.538	6	↓ MOL2 SDF SMILES Flexibase

41663474

Analogs

20411928

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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)	5.21	12	-17.1	0	7	0	82	481.504	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.21	14.87	-54.32	1	7	1	83	482.512	5	↓ MOL2 SDF SMILES Flexibase

41663510

Analogs

20412288
19882509

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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)	5.84	13.25	-16.11	0	6	0	73	485.923	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.84	16.09	-55.62	1	6	1	74	486.931	4	↓ MOL2 SDF SMILES Flexibase

41663527

Analogs

20610176
20412288

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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)	5.79	13.13	-16.9	0	6	0	73	485.923	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.79	15.98	-50.13	1	6	1	74	486.931	4	↓ MOL2 SDF SMILES Flexibase

41663607

Analogs

19882451

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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)	5.17	12.06	-17.39	0	7	0	82	481.504	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.17	14.93	-48.98	1	7	1	83	482.512	5	↓ MOL2 SDF SMILES Flexibase

41663685

Analogs

19882494
19882500

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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)	5.98	13.29	-15.07	0	6	0	73	503.913	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.98	16.15	-55.67	1	6	1	74	504.921	4	↓ MOL2 SDF SMILES Flexibase

41663702

Analogs

19882509
20412288

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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)	5.87	12.52	-15.4	0	7	0	82	515.949	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.87	15.38	-53.23	1	7	1	83	516.957	5	↓ MOL2 SDF SMILES Flexibase

41663801

Analogs

19882560

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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)	5.82	12.57	-15.52	0	7	0	82	515.949	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.82	15.45	-47.99	1	7	1	83	516.957	5	↓ MOL2 SDF SMILES Flexibase

41663946

Analogs

19882494
19882500

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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)	5.33	12.48	-20.11	0	7	0	82	499.494	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.33	15.33	-60.18	1	7	1	83	500.502	5	↓ MOL2 SDF SMILES Flexibase

41663964

Analogs

19882520
20411928

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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)	5.22	11.71	-20.49	0	8	0	91	511.53	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.22	14.57	-57.5	1	8	1	93	512.538	6	↓ MOL2 SDF SMILES Flexibase

41663994

Analogs

20412288

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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)	5.84	12.93	-19.44	0	7	0	82	515.949	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.84	15.78	-58.87	1	7	1	83	516.957	5	↓ MOL2 SDF SMILES Flexibase

41664000

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)	5.80	12.83	-20.33	0	7	0	82	515.949	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.80	15.67	-53.5	1	7	1	83	516.957	5	↓ MOL2 SDF SMILES Flexibase

41664073

Analogs

19882451
19882457

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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	11.75	-20.7	0	8	0	91	511.53	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.18	14.64	-52.28	1	8	1	93	512.538	6	↓ MOL2 SDF SMILES Flexibase

41664149

Analogs

19882494
19882500

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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)	5.71	13.41	-20.09	0	7	0	82	513.521	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.71	16.24	-60.12	1	7	1	83	514.529	6	↓ MOL2 SDF SMILES Flexibase

41664166

Analogs

20411928

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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)	5.60	12.64	-20.39	0	8	0	91	525.557	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.60	15.47	-57.53	1	8	1	93	526.565	7	↓ MOL2 SDF SMILES Flexibase

41664262

Analogs

19882451
20411928

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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)	5.55	12.69	-20.67	0	8	0	91	525.557	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.55	15.56	-52.28	1	8	1	93	526.565	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 564283
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 = 564283 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=564283&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": "564283"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results