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

50064702

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)	0.98	7.93	-39.97	1	6	1	64	295.359	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.98	6.13	-17.97	0	6	0	63	294.351	7	↓ MOL2 SDF SMILES Flexibase

50064703

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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)	0.98	7.94	-41.91	1	6	1	64	295.359	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.98	6.17	-19.02	0	6	0	63	294.351	7	↓ MOL2 SDF SMILES Flexibase

50064722

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)	1.23	5.85	-38.61	2	6	1	73	281.332	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.23	4.05	-14.45	1	6	0	72	280.324	7	↓ MOL2 SDF SMILES Flexibase

50064723

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)	1.23	5.52	-33.41	2	6	1	73	281.332	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.23	3.38	-8.41	1	6	0	72	280.324	7	↓ MOL2 SDF SMILES Flexibase

62935450

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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)	0.43	5.84	-51.6	2	6	0	87	280.324	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.43	3.45	-52.64	1	6	-1	86	279.316	5	↓ MOL2 SDF SMILES Flexibase

62935451

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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)	0.43	5.81	-44.7	2	6	0	87	280.324	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.43	3.4	-48.03	1	6	-1	86	279.316	5	↓ MOL2 SDF SMILES Flexibase

62935598

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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)	1.16	6.13	-47.67	2	6	0	87	280.324	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.16	3.71	-47.34	1	6	-1	86	279.316	5	↓ MOL2 SDF SMILES Flexibase

62935599

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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)	1.16	6.12	-51.09	2	6	0	87	280.324	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.16	3.74	-53.35	1	6	-1	86	279.316	5	↓ MOL2 SDF SMILES Flexibase

62936084

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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)	0.56	8.22	-52.6	1	6	0	78	294.351	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.56	5.83	-56.31	0	6	-1	77	293.343	5	↓ MOL2 SDF SMILES Flexibase

62936085

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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)	0.56	8.22	-47.17	1	6	0	78	294.351	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.56	5.8	-48.86	0	6	-1	77	293.343	5	↓ MOL2 SDF SMILES Flexibase

62936126

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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)	0.34	7.39	-53.97	1	6	0	78	280.324	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.34	4.99	-59.12	0	6	-1	77	279.316	5	↓ MOL2 SDF SMILES Flexibase

62936127

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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)	0.34	7.37	-51.72	1	6	0	78	280.324	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.34	4.97	-57.12	0	6	-1	77	279.316	5	↓ MOL2 SDF SMILES Flexibase

62936564

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)	0.60	5.32	-48.89	2	6	0	87	266.297	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.60	2.85	-48.14	1	6	-1	86	265.289	5	↓ MOL2 SDF SMILES Flexibase

62936565

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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)	0.60	5.29	-50.89	2	6	0	87	266.297	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.60	2.88	-53.29	1	6	-1	86	265.289	5	↓ MOL2 SDF SMILES Flexibase

62936879

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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)	0.76	6.36	-53.26	2	6	0	87	294.351	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.76	3.95	-61.1	1	6	-1	86	293.343	6	↓ MOL2 SDF SMILES Flexibase

62936880

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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)	0.76	6.33	-45.75	2	6	0	87	294.351	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.76	3.91	-51.43	1	6	-1	86	293.343	6	↓ MOL2 SDF SMILES Flexibase

62936949

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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)	1.49	6.64	-48.58	2	6	0	87	294.351	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.49	4.16	-54.72	1	6	-1	86	293.343	6	↓ MOL2 SDF SMILES Flexibase

62936950

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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)	1.49	6.59	-46.3	2	6	0	87	294.351	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.49	4.12	-46.38	1	6	-1	86	293.343	6	↓ MOL2 SDF SMILES Flexibase

62937147

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)	0.68	7.9	-52.58	1	6	0	78	294.351	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.68	5.43	-60.94	0	6	-1	77	293.343	6	↓ MOL2 SDF SMILES Flexibase

62937148

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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)	0.68	7.85	-46.94	1	6	0	78	294.351	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.68	5.39	-49.94	0	6	-1	77	293.343	6	↓ MOL2 SDF SMILES Flexibase

62937511

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)	0.93	5.83	-49.92	2	6	0	87	280.324	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.93	3.35	-55.8	1	6	-1	86	279.316	6	↓ MOL2 SDF SMILES Flexibase

62937512

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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)	0.93	5.78	-46.79	2	6	0	87	280.324	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.93	3.3	-46.6	1	6	-1	86	279.316	6	↓ MOL2 SDF SMILES Flexibase

62938203

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)	1.49	6.59	-49.93	2	6	0	87	294.351	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.49	4.1	-56.2	1	6	-1	86	293.343	7	↓ MOL2 SDF SMILES Flexibase

62938204

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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)	1.49	6.54	-46.7	2	6	0	87	294.351	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.49	4.06	-47.11	1	6	-1	86	293.343	7	↓ MOL2 SDF SMILES Flexibase

54990887

Analogs

37800615
37800616
37800643
37800644

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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)	1.03	3.94	-42.67	3	6	1	76	334.318	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.03	1.91	-15.25	2	6	0	75	333.31	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.21	-0.56	-47.74	1	6	-1	81	332.302	7	↓ MOL2 SDF SMILES Flexibase

54990889

Analogs

37800615
37800616

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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)	1.03	3.88	-43.14	3	6	1	76	334.318	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.03	2.05	-15.97	2	6	0	75	333.31	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.21	-0.52	-47.93	1	6	-1	81	332.302	7	↓ MOL2 SDF SMILES Flexibase

69738756

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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)	1.03	4.49	-37.51	2	5	1	58	321.319	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.03	2.71	-11.12	1	5	0	57	320.311	7	↓ MOL2 SDF SMILES Flexibase

69738757

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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)	1.03	4.97	-37.24	2	5	1	58	321.319	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.03	2.92	-11.84	1	5	0	57	320.311	7	↓ MOL2 SDF SMILES Flexibase

49238674

Analogs

12799268
12799271

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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)	0.10	2.6	-38.78	3	6	1	76	266.321	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.10	0.46	-16.05	2	6	0	75	265.313	5	↓ MOL2 SDF SMILES Flexibase

49238676

Analogs

12799268
12799271

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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)	0.10	2.06	-35.36	3	6	1	76	266.321	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.10	-0.1	-10.99	2	6	0	75	265.313	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 9354
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 = 9354 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=9354&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": "9354"        

    });
</script>

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