ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

35633084

Analogs

35633086

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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)	2.00	2.29	-72.18	2	6	0	91	309.391	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	2.66	-44.68	3	6	1	89	310.399	6	↓ MOL2 SDF SMILES Flexibase

35633086

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35633084

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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)	2.00	2.29	-72.11	2	6	0	91	309.391	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	2.66	-45.23	3	6	1	89	310.399	6	↓ MOL2 SDF SMILES Flexibase

35633088

Analogs

35633090

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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)	1.63	1.44	-74.47	2	6	0	91	295.364	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.63	1.83	-50.46	3	6	1	89	296.372	5	↓ MOL2 SDF SMILES Flexibase

35633090

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35633088

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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)	1.63	1.44	-74.44	2	6	0	91	295.364	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.63	1.82	-50.34	3	6	1	89	296.372	5	↓ MOL2 SDF SMILES Flexibase

35633092

Analogs

35633094

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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)	2.03	2.31	-75.22	2	6	0	91	309.391	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.03	2.67	-48.84	3	6	1	89	310.399	6	↓ MOL2 SDF SMILES Flexibase

35633094

Analogs

35633092

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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)	2.03	2.31	-75.18	2	6	0	91	309.391	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.03	2.67	-48.87	3	6	1	89	310.399	6	↓ MOL2 SDF SMILES Flexibase

35633096

Analogs

35633098

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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)	1.65	1.45	-76.96	2	6	0	91	295.364	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.65	1.84	-50.29	3	6	1	89	296.372	5	↓ MOL2 SDF SMILES Flexibase

35633098

Analogs

35633096

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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)	1.65	1.46	-76.91	2	6	0	91	295.364	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.65	1.84	-50.29	3	6	1	89	296.372	5	↓ MOL2 SDF SMILES Flexibase

35634290

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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)	1.10	-0.82	-49.06	1	6	-1	95	281.313	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.10	-0.55	-12.86	2	6	0	92	282.321	4	↓ MOL2 SDF SMILES Flexibase

35634291

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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)	1.10	-0.8	-49.09	1	6	-1	95	281.313	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.10	-0.53	-12.85	2	6	0	92	282.321	4	↓ MOL2 SDF SMILES Flexibase

35634292

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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)	1.07	-0.93	-48.87	1	6	-1	95	281.313	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.07	-0.47	-12.93	2	6	0	92	282.321	4	↓ MOL2 SDF SMILES Flexibase

35634293

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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)	1.07	-0.92	-48.75	1	6	-1	95	281.313	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.07	-0.44	-12.93	2	6	0	92	282.321	4	↓ MOL2 SDF SMILES Flexibase

19436645

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)	1.29	1.58	-35.26	0	6	-1	98	262.27	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.29	2.14	-13.69	1	6	0	96	263.278	3	↓ MOL2 SDF SMILES Flexibase

19439154

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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)	1.24	1.6	-45.5	0	6	-1	98	262.27	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.24	2.15	-13.52	1	6	0	96	263.278	3	↓ MOL2 SDF SMILES Flexibase

19995023

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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)	2.18	1.66	-91.33	0	7	-2	114	359.157	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.18	2.21	-52.09	1	7	-1	112	360.165	4	↓ MOL2 SDF SMILES Flexibase

19996318

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)	1.43	1.66	-40.15	0	6	-1	91	279.297	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.43	2.22	-14.76	1	6	0	89	280.305	4	↓ MOL2 SDF SMILES Flexibase

20003842

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)	1.77	0.41	-49.35	2	6	-1	100	280.329	3	↓ MOL2 SDF SMILES Flexibase

20003869

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)	1.37	0.17	-44.51	2	6	-1	100	266.302	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.37	0.73	-15.14	3	6	0	98	267.31	3	↓ MOL2 SDF SMILES Flexibase

20003990

Analogs

34559163
34559164
34559170

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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)	1.48	2.42	-91.23	0	7	-2	114	308.315	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.48	2.98	-54.84	1	7	-1	112	309.323	6	↓ MOL2 SDF SMILES Flexibase

2088203

Analogs

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Notice: Undefined index: field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 244

Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245

Popular Name:

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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)	4.04	-3.58	-16.04	2	7	0	101	379.482	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.04	-3.71	-47.07	1	7	-1	103	378.474	9	↓ MOL2 SDF SMILES Flexibase

70302979

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)	1.57	2.35	-54	0	7	-1	101	309.323	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.57	2.73	-16.61	1	7	0	99	310.331	6	↓ MOL2 SDF SMILES Flexibase

37115565

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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)	0.66	0.27	-58.01	3	10	-1	158	312.287	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.66	0.61	-14.82	4	10	0	156	313.295	5	↓ MOL2 SDF SMILES Flexibase

37226314

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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)	2.29	3.59	-107.12	0	7	-2	114	308.315	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.29	3.76	-63.3	1	7	-1	112	309.323	5	↓ MOL2 SDF SMILES Flexibase

37246613

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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)	1.86	3.08	-110.97	0	7	-2	114	308.315	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.86	3.37	-65.22	1	7	-1	112	309.323	4	↓ MOL2 SDF SMILES Flexibase

37311082

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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)	1.93	2.13	-101.98	0	7	-2	114	377.147	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.93	2.9	-46.34	1	7	-1	112	378.155	4	↓ MOL2 SDF SMILES Flexibase

37311083

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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	2.03	-101.72	0	7	-2	114	332.696	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.80	2.8	-46.35	1	7	-1	112	333.704	4	↓ MOL2 SDF SMILES Flexibase

37311084

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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)	1.84	1.97	-102.11	0	7	-2	114	359.157	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.84	2.34	-51.26	1	7	-1	112	360.165	4	↓ MOL2 SDF SMILES Flexibase

37322499

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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)	0.66	-0.35	-39.46	3	10	-1	158	312.287	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.66	0.12	-14.51	4	10	0	156	313.295	5	↓ MOL2 SDF SMILES Flexibase

37326551

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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)	2.10	2.01	-41.82	0	8	-1	120	316.702	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.10	2.39	-12.35	1	8	0	118	317.71	4	↓ MOL2 SDF SMILES Flexibase

37326554

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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	-0.3	-46.16	1	9	-1	140	298.256	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	0.68	-92.3	0	9	-2	143	297.248	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.20	0.07	-14.23	2	9	0	138	299.264	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 19968
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 = 19968 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=19968&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": "19968"        

    });
</script>

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