ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

62461851

Analogs

Draw Identity 99% 90% 80% 70%

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)	1.36	6.25	-36.34	2	5	1	52	285.408	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	3.92	-5.19	1	5	0	51	284.4	10	↓ MOL2 SDF SMILES Flexibase

62461855

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)	1.36	6.1	-41.98	2	5	1	52	285.408	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	3.69	-6.64	1	5	0	51	284.4	10	↓ MOL2 SDF SMILES Flexibase

62461901

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)	0.42	1.87	-40.04	4	5	1	69	256.37	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.42	-0.54	-7.07	3	5	0	68	255.362	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.42	2.78	-110.52	5	5	2	73	257.378	8	↓ MOL2 SDF SMILES Flexibase

62461904

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)	0.42	1.8	-45.42	4	5	1	69	256.37	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.42	-0.54	-9.22	3	5	0	68	255.362	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.42	2.78	-109.15	5	5	2	73	257.378	8	↓ MOL2 SDF SMILES Flexibase

62461941

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)	-1.08	4.39	-35.15	2	5	0	69	256.346	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.08	6.65	-75.89	3	5	1	70	257.354	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.08	5.76	-49.89	2	5	0	66	256.346	8	↓ MOL2 SDF SMILES Flexibase

62461948

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)	-1.08	4.19	-33.79	2	5	0	69	256.346	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.08	5.63	-57.79	2	5	0	66	256.346	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.08	6.68	-76.86	3	5	1	70	257.354	8	↓ MOL2 SDF SMILES Flexibase

62462007

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)	0.99	5.82	-36.8	2	5	1	52	271.381	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.99	3.42	-5.19	1	5	0	51	270.373	9	↓ MOL2 SDF SMILES Flexibase

62462013

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)	0.99	5.77	-43.49	2	5	1	52	271.381	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.99	3.34	-7.85	1	5	0	51	270.373	9	↓ MOL2 SDF SMILES Flexibase

52540841

Analogs

70514159
70514160
42465461
42465463
42470409

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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)	1.61	4.79	-31.17	2	3	1	29	227.372	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	6.78	-97.18	3	3	2	30	228.38	7	↓ MOL2 SDF SMILES Flexibase

52540842

Analogs

70514159
70514160
42465461
42465463
42470409

Draw Identity 99% 90% 80% 70%

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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)	1.61	5.34	-32.79	2	3	1	29	227.372	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	7.13	-99.09	3	3	2	30	228.38	7	↓ MOL2 SDF SMILES Flexibase

52541127

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)	1.47	4.54	-32.64	2	3	1	29	227.372	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	6.44	-96.02	3	3	2	30	228.38	7	↓ MOL2 SDF SMILES Flexibase

52541128

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)	1.47	4.92	-36.13	2	3	1	29	227.372	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	6.75	-101.64	3	3	2	30	228.38	7	↓ MOL2 SDF SMILES Flexibase

42463865

Analogs

34960431
34960429
19637632

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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)	0.22	0.99	-37.77	3	4	1	49	229.344	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.22	3.86	-37.55	3	4	1	53	229.344	7	↓ MOL2 SDF SMILES Flexibase

42463867

Analogs

34960431
34960429
19637632

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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)	0.22	0.56	-36.76	3	4	1	49	229.344	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.22	3.52	-41.77	3	4	1	53	229.344	7	↓ MOL2 SDF SMILES Flexibase

42465461

Analogs

52540841
52540842
34960431
34960429
37240175

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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	3.68	-35.23	2	3	1	29	213.345	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.14	4.81	-32.38	2	3	1	26	213.345	7	↓ MOL2 SDF SMILES Flexibase

42465463

Analogs

52540841
52540842
34960431
34960429
37240175

Draw Identity 99% 90% 80% 70%

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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	3.69	-35.27	2	3	1	29	213.345	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.14	4.81	-32.74	2	3	1	26	213.345	7	↓ MOL2 SDF SMILES Flexibase

42468003

Analogs

34960431
34960429
19637632

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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	1.7	-37.6	3	4	1	49	243.371	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.60	4.48	-35.19	3	4	1	53	243.371	8	↓ MOL2 SDF SMILES Flexibase

42468006

Analogs

34960431
34960429
19637632

Draw Identity 99% 90% 80% 70%

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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	1.38	-36.55	3	4	1	49	243.371	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.60	4.35	-35.49	3	4	1	53	243.371	8	↓ MOL2 SDF SMILES Flexibase

42470409

Analogs

52540841
52540842
34960431
34960429
37240175

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.51	4.3	-35.12	2	3	1	29	227.372	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	5.49	-31.64	2	3	1	26	227.372	8	↓ MOL2 SDF SMILES Flexibase

42470412

Analogs

52540841
52540842
34960431
34960429
37240175

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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)	1.51	4.32	-35.24	2	3	1	29	227.372	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	5.22	-31.26	2	3	1	26	227.372	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 101812
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 = 101812 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=101812&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": "101812"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results