ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36127706

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)	0.39	3.18	-108.67	5	4	2	61	227.352	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.39	2.79	-33.55	4	4	1	60	226.344	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.39	1.83	-43.81	4	4	1	60	226.344	5	↓ MOL2 SDF SMILES Flexibase

36127707

Analogs

42602150
42602152

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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)	0.39	3.3	-115.58	5	4	2	61	227.352	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.39	2.92	-36.15	4	4	1	60	226.344	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.39	0.82	-47.27	4	4	1	60	226.344	5	↓ MOL2 SDF SMILES Flexibase

54825329

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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)	1.12	3	-15.75	2	4	0	65	207.277	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.12	3.91	-50.05	3	4	1	69	208.285	4	↓ MOL2 SDF SMILES Flexibase

54825330

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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)	1.12	2.67	-10.73	2	4	0	65	207.277	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.12	3.81	-49.04	3	4	1	69	208.285	4	↓ MOL2 SDF SMILES Flexibase

54825331

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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)	1.12	2.58	-9.82	2	4	0	65	207.277	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.12	3.78	-49.75	3	4	1	69	208.285	4	↓ MOL2 SDF SMILES Flexibase

54825332

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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)	1.12	2.82	-15.88	2	4	0	65	207.277	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.12	3.92	-50.81	3	4	1	69	208.285	4	↓ MOL2 SDF SMILES Flexibase

65606401

Analogs

7760711

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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)	1.72	5.45	-35.13	2	3	1	34	197.302	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.72	3.25	-6.74	1	3	0	32	196.294	4	↓ MOL2 SDF SMILES Flexibase

49292289

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)	0.91	6.08	-111.71	4	4	2	52	269.433	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.91	5.7	-36.16	3	4	1	51	268.425	8	↓ MOL2 SDF SMILES Flexibase

49292896

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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)	2.04	6.43	-35.68	2	3	1	37	225.356	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	5.26	-6.61	1	3	0	32	224.348	5	↓ MOL2 SDF SMILES Flexibase

49304135

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)	0.53	3.47	-52.71	3	4	1	51	254.398	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.53	4.93	-36.53	3	4	1	51	254.398	7	↓ MOL2 SDF SMILES Flexibase

49305257

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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)	1.66	5.59	-36.4	2	3	1	37	211.329	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.66	4.41	-7.31	1	3	0	32	210.321	4	↓ MOL2 SDF SMILES Flexibase

49306403

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)	-0.21	7.44	-28.16	1	5	0	65	254.33	6	↓ MOL2 SDF SMILES Flexibase

37596812

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)	-0.12	6.14	-33.72	2	5	0	74	254.33	6	↓ MOL2 SDF SMILES Flexibase

37596813

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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)	-0.12	6.15	-28.38	2	5	0	74	254.33	6	↓ MOL2 SDF SMILES Flexibase

37596866

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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)	0.05	5.79	-28.65	2	5	0	74	240.303	6	↓ MOL2 SDF SMILES Flexibase

37597069

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)	0.17	8.18	-27.38	1	5	0	65	268.357	7	↓ MOL2 SDF SMILES Flexibase

37814675

Analogs

7760307

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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)	1.20	5.95	-38.67	2	4	1	46	241.355	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	4.74	-8.73	1	4	0	42	240.347	7	↓ MOL2 SDF SMILES Flexibase

37825658

Analogs

48567976
48568024
49572937
49572941
50066427

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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)	1.45	7.38	-42.85	2	5	1	63	269.365	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.45	6.16	-10.92	1	5	0	59	268.357	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 62444
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 = 62444 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=62444&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": "62444"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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