ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

35640474

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)	2.33	7.5	-16.4	2	8	0	101	379.457	9	↓ MOL2 SDF SMILES Flexibase

35640476

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)	2.33	7.78	-20.91	2	8	0	101	379.457	9	↓ MOL2 SDF SMILES Flexibase

35640477

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)	2.63	8.6	-19.85	2	8	0	101	393.484	9	↓ MOL2 SDF SMILES Flexibase

35640479

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)	2.63	8.34	-16.39	2	8	0	101	393.484	9	↓ MOL2 SDF SMILES Flexibase

35643072

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)	1.50	10.72	-22.99	0	8	0	87	408.495	11	↓ MOL2 SDF SMILES Flexibase

35643075

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)	1.50	10.46	-18.25	0	8	0	87	408.495	11	↓ MOL2 SDF SMILES Flexibase

35643122

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)	1.58	7.6	-15.62	1	7	0	89	350.415	8	↓ MOL2 SDF SMILES Flexibase

35643125

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)	1.58	7.95	-19.9	1	7	0	89	350.415	8	↓ MOL2 SDF SMILES Flexibase

62653748

Analogs

43426194
43426195

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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)	0.62	4.91	-10.24	1	4	0	43	250.342	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.62	6.34	-38.08	2	4	1	48	251.35	5	↓ MOL2 SDF SMILES Flexibase

62653749

Analogs

43426194
43426195

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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)	0.62	5.02	-9.55	1	4	0	43	250.342	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.62	6.35	-38.26	2	4	1	48	251.35	5	↓ MOL2 SDF SMILES Flexibase

62654288

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)	1.36	6.02	-9.74	1	4	0	43	278.396	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.36	7.46	-37.48	2	4	1	48	279.404	6	↓ MOL2 SDF SMILES Flexibase

62654292

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)	1.36	6.13	-9.07	1	4	0	43	278.396	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.36	7.47	-37.69	2	4	1	48	279.404	6	↓ MOL2 SDF SMILES Flexibase

62654871

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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	6.34	-9.77	1	4	0	43	292.423	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.81	7.77	-37.25	2	4	1	48	293.431	6	↓ MOL2 SDF SMILES Flexibase

62654873

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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	6.45	-9.08	1	4	0	43	292.423	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.81	7.78	-37.4	2	4	1	48	293.431	6	↓ MOL2 SDF SMILES Flexibase

48948822

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)	1.59	9.11	-34.16	1	4	1	36	279.404	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.59	6.77	-9.95	0	4	0	34	278.396	6	↓ MOL2 SDF SMILES Flexibase

48948824

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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	9.15	-33.43	1	4	1	36	279.404	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.59	6.83	-10.1	0	4	0	34	278.396	6	↓ MOL2 SDF SMILES Flexibase

48948826

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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)	1.22	8.26	-34.48	1	4	1	36	265.377	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.22	5.92	-10.3	0	4	0	34	264.369	5	↓ MOL2 SDF SMILES Flexibase

48948828

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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)	1.22	8.29	-33.93	1	4	1	36	265.377	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.22	5.97	-10.5	0	4	0	34	264.369	5	↓ MOL2 SDF SMILES Flexibase

48965188

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)	1.53	7.4	-32.64	2	4	1	47	265.377	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	5.36	-8.86	1	4	0	45	264.369	6	↓ MOL2 SDF SMILES Flexibase

48965191

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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)	1.53	7.09	-32.5	2	4	1	47	265.377	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	5.25	-9.91	1	4	0	45	264.369	6	↓ MOL2 SDF SMILES Flexibase

48965298

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)	1.97	9.83	-32.31	1	4	1	36	293.431	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	7.7	-9.83	0	4	0	34	292.423	7	↓ MOL2 SDF SMILES Flexibase

48965301

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)	1.97	9.51	-32.27	1	4	1	36	293.431	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	7.38	-10.01	0	4	0	34	292.423	7	↓ MOL2 SDF SMILES Flexibase

48965304

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)	1.59	8.92	-33.23	1	4	1	36	279.404	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.59	6.78	-10.23	0	4	0	34	278.396	6	↓ MOL2 SDF SMILES Flexibase

48965307

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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	8.64	-32.58	1	4	1	36	279.404	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.59	6.81	-10.61	0	4	0	34	278.396	6	↓ MOL2 SDF SMILES Flexibase

42464869

Analogs

35252585
35252587

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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)	1.15	6.68	-34.41	2	4	1	47	251.35	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.15	4.34	-9.57	1	4	0	45	250.342	5	↓ MOL2 SDF SMILES Flexibase

42464871

Analogs

35252585
35252587

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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)	1.15	6.71	-33.72	2	4	1	47	251.35	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.15	4.39	-9.82	1	4	0	45	250.342	5	↓ MOL2 SDF SMILES Flexibase

42464945

Analogs

37338582
37338584

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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)	0.78	7.26	-35.08	1	4	1	36	237.323	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.78	4.93	-10.75	0	4	0	34	236.315	5	↓ MOL2 SDF SMILES Flexibase

42464947

Analogs

37338582
37338584

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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)	0.78	7.27	-35.31	1	4	1	36	237.323	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.78	4.93	-10.86	0	4	0	34	236.315	5	↓ MOL2 SDF SMILES Flexibase

42469533

Analogs

37338582
37338584

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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)	1.15	7.98	-33.36	1	4	1	36	251.35	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.15	5.95	-10.04	0	4	0	34	250.342	6	↓ MOL2 SDF SMILES Flexibase

42469535

Analogs

37338582
37338584

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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)	1.15	7.68	-33.22	1	4	1	36	251.35	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.15	5.84	-11.11	0	4	0	34	250.342	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 21184
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 = 21184 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=21184&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": "21184"        

    });
</script>

ZINC 12

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