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

35640352

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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)	1.81	7.87	-12.59	1	6	0	79	320.389	7	↓ MOL2 SDF SMILES Flexibase

35640356

Analogs

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Popular Name: methyl methyl

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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)	1.57	7.53	-12.9	1	6	0	79	306.362	7	↓ MOL2 SDF SMILES Flexibase

35640384

Analogs

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Popular Name: methyl methyl

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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)	1.95	6.48	-14.03	2	7	0	92	321.377	7	↓ MOL2 SDF SMILES Flexibase

35642622

Analogs

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Popular Name: ethyl ethyl

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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)	2.77	9.95	-14.18	1	7	0	81	363.458	9	↓ MOL2 SDF SMILES Flexibase

35642813

Analogs

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Popular Name: ethyl ethyl

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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)	2.52	8.97	-14.81	1	6	0	79	348.443	8	↓ MOL2 SDF SMILES Flexibase

35642814

Analogs

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Popular Name: ethyl ethyl

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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)	2.52	9.18	-13.97	1	6	0	79	348.443	8	↓ MOL2 SDF SMILES Flexibase

35642826

Analogs

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Popular Name: ethyl ethyl

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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)	2.65	7.78	-15.11	2	7	0	92	349.431	8	↓ MOL2 SDF SMILES Flexibase

35642828

Analogs

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Popular Name: ethyl ethyl

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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)	2.65	7.63	-13.77	2	7	0	92	349.431	8	↓ MOL2 SDF SMILES Flexibase

35642830

Analogs

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Popular Name: ethyl ethyl

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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)	2.95	8.59	-15.18	2	7	0	92	363.458	8	↓ MOL2 SDF SMILES Flexibase

35642832

Analogs

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Popular Name: ethyl ethyl

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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)	2.95	8.6	-14.56	2	7	0	92	363.458	8	↓ MOL2 SDF SMILES Flexibase

62653728

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)	0.96	6.71	-35.22	2	3	1	39	207.297	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.96	5.42	-7.61	1	3	0	34	206.289	4	↓ MOL2 SDF SMILES Flexibase

62654249

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)	1.70	7.82	-34.54	2	3	1	39	235.351	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.70	6.53	-7.12	1	3	0	34	234.343	5	↓ MOL2 SDF SMILES Flexibase

62654829

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)	2.15	8.14	-34.39	2	3	1	39	249.378	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	6.85	-7.17	1	3	0	34	248.37	5	↓ MOL2 SDF SMILES Flexibase

37334073

Analogs

42776333

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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)	1.52	7.68	-30.21	2	3	1	37	221.324	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.52	5.33	-6.87	1	3	0	36	220.316	5	↓ MOL2 SDF SMILES Flexibase

37334123

Analogs

42775984

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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)	1.14	8.19	-31.4	1	3	1	26	207.297	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.14	6.18	-7.47	0	3	0	25	206.289	5	↓ MOL2 SDF SMILES Flexibase

37334164

Analogs

42776090

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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)	1.96	10.12	-30.01	1	3	1	26	249.378	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	7.84	-7.18	0	3	0	25	248.37	6	↓ MOL2 SDF SMILES Flexibase

37334166

Analogs

42776094

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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)	1.59	9.24	-30.31	1	3	1	26	235.351	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.59	6.89	-7.57	0	3	0	25	234.343	5	↓ MOL2 SDF SMILES Flexibase

37334267

Analogs

42776333

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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)	1.14	7.04	-30.88	2	3	1	37	207.297	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.14	4.65	-6.95	1	3	0	36	206.289	4	↓ MOL2 SDF SMILES Flexibase

37334317

Analogs

42775984

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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)	0.77	7.63	-31.48	1	3	1	26	193.27	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.77	5.24	-8.06	0	3	0	25	192.262	4	↓ MOL2 SDF SMILES Flexibase

37334357

Analogs

42776090

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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)	1.59	9.48	-30.69	1	3	1	26	235.351	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.59	7.09	-7.27	0	3	0	25	234.343	5	↓ MOL2 SDF SMILES Flexibase

37334359

Analogs

42776094

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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)	1.21	8.62	-31.04	1	3	1	26	221.324	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.21	6.23	-7.66	0	3	0	25	220.316	4	↓ MOL2 SDF SMILES Flexibase

37335317

Analogs

42776333

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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)	2.02	8.44	-30.62	2	3	1	37	235.351	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	6.5	-6.96	1	3	0	36	234.343	6	↓ MOL2 SDF SMILES Flexibase

37335371

Analogs

42775984

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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)	1.65	8.93	-31.72	1	3	1	26	221.324	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	6.81	-7.94	0	3	0	25	220.316	6	↓ MOL2 SDF SMILES Flexibase

37335411

Analogs

42776090

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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)	2.46	10.85	-30.35	1	3	1	26	263.405	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	8.91	-7.35	0	3	0	25	262.397	7	↓ MOL2 SDF SMILES Flexibase

37335413

Analogs

42776094

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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)	2.09	9.99	-30.74	1	3	1	26	249.378	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.09	8.06	-7.6	0	3	0	25	248.37	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 21156
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 = 21156 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=21156&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": "21156"        

    });
</script>

ZINC 12

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