ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

37080170

Analogs

42450813
42770357
42770456
158910

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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)	1.29	6.41	-7.22	0	4	0	38	207.277	4	↓ MOL2 SDF SMILES Flexibase

37080183

Analogs

42770869
20468191
20468167

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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	7.5	-51.47	0	5	-1	61	222.268	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.08	7.63	-39.54	1	5	0	62	223.276	4	↓ MOL2 SDF SMILES Flexibase

37080219

Analogs

42772918
42773115
43417039
20468191
20468167

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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)	0.84	3.84	-6.96	1	4	0	41	209.293	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.84	3.97	-25.28	2	4	1	43	210.301	4	↓ MOL2 SDF SMILES Flexibase

37080234

Analogs

42450998
42773451
42773514
43417109

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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)	2.08	7.79	-4.78	0	3	0	21	227.739	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.08	7.92	-26.13	1	3	1	22	228.747	4	↓ MOL2 SDF SMILES Flexibase

37080251

Analogs

42777905
42778055

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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)	0.69	4.53	-43.07	3	4	1	49	209.317	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.69	4.15	-4.65	2	4	0	47	208.309	4	↓ MOL2 SDF SMILES Flexibase

37080257

Analogs

42778119

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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)	1.30	7.09	-58.51	1	5	0	62	249.314	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.30	6.95	-54.72	0	5	-1	61	248.306	5	↓ MOL2 SDF SMILES Flexibase

37081302

Analogs

42450813
42455766
42455767
42770357
158910

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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)	0.92	5.58	-7.29	0	4	0	38	193.25	3	↓ MOL2 SDF SMILES Flexibase

37081312

Analogs

20468191

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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)	0.70	6.87	-39.15	1	5	0	62	209.249	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.70	6.74	-51.16	0	5	-1	61	208.241	3	↓ MOL2 SDF SMILES Flexibase

37081362

Analogs

42772918
20468191
20468167
20468248
20467955

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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)	0.47	3.2	-25.38	2	4	1	43	196.274	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.47	3.06	-7.38	1	4	0	41	195.266	3	↓ MOL2 SDF SMILES Flexibase

37081373

Analogs

42450998
42456114
42456115
42773451
42773514

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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	7.14	-26.14	1	3	1	22	214.72	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.70	7.01	-5.06	0	3	0	21	213.712	3	↓ MOL2 SDF SMILES Flexibase

37081384

Analogs

20469564
20469758

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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)	0.31	3.78	-43.74	3	4	1	49	195.29	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.31	3.37	-5.19	2	4	0	47	194.282	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.31	3.51	-24.45	3	4	1	48	195.29	3	↓ MOL2 SDF SMILES Flexibase

37081390

Analogs

42778119

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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)	0.92	6.17	-58.46	1	5	0	62	235.287	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.92	6.05	-54.19	0	5	-1	61	234.279	4	↓ MOL2 SDF SMILES Flexibase

37097492

Analogs

42770357
43416560
158910

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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)	1.80	7.18	-7.04	0	4	0	38	221.304	5	↓ MOL2 SDF SMILES Flexibase

37097508

Analogs

42770869
20468191

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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	8.38	-39.51	1	5	0	62	237.303	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.58	8.25	-51.6	0	5	-1	61	236.295	5	↓ MOL2 SDF SMILES Flexibase

37097552

Analogs

42772918
42773115
20468191
20468167
20468248

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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)	1.34	4.6	-6.75	1	4	0	41	223.32	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	4.73	-25.3	2	4	1	43	224.328	5	↓ MOL2 SDF SMILES Flexibase

37097567

Analogs

42450998
42773451
42773514

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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)	2.58	8.54	-4.61	0	3	0	21	241.766	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.58	8.68	-26.26	1	3	1	22	242.774	5	↓ MOL2 SDF SMILES Flexibase

37097585

Analogs

20469564

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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)	1.19	5.29	-43.11	3	4	1	49	223.344	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.19	4.91	-4.45	2	4	0	47	222.336	5	↓ MOL2 SDF SMILES Flexibase

37097598

Analogs

42778119

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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)	1.80	7.85	-58.87	1	5	0	62	263.341	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	7.73	-55.22	0	5	-1	61	262.333	6	↓ MOL2 SDF SMILES Flexibase

42479034

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)	-0.02	1.58	-5.58	3	5	0	67	210.281	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.02	1.71	-25.03	4	5	1	69	211.289	4	↓ MOL2 SDF SMILES Flexibase

42479959

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)	0.29	3.35	-7.8	1	5	0	58	223.276	5	↓ MOL2 SDF SMILES Flexibase

42480181

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	0.77	-7.36	2	5	0	62	225.292	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.17	0.9	-25.96	3	5	1	63	226.3	5	↓ MOL2 SDF SMILES Flexibase

42480309

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)	-0.32	1.49	-45.76	4	5	1	69	225.316	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.32	1.07	-5.4	3	5	0	67	224.308	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 138098
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 = 138098 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=138098&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": "138098"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results