ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

19726724

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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	4.46	-91.46	4	3	2	45	227.377	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.53	2.19	-45.54	3	3	1	44	226.369	4	↓ MOL2 SDF SMILES Flexibase

19726731

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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	6.06	-64.22	1	4	0	57	240.328	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	3.79	-47.95	0	4	-1	56	239.32	3	↓ MOL2 SDF SMILES Flexibase

19726738

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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)	0.98	6.11	-62	1	4	0	57	240.328	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.98	3.84	-51.29	0	4	-1	56	239.32	4	↓ MOL2 SDF SMILES Flexibase

62492475

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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)	2.26	7.38	-62.58	1	4	0	57	294.298	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	5.14	-44.05	0	4	-1	56	293.29	4	↓ MOL2 SDF SMILES Flexibase

37083679

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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)	2.99	7.94	-32.45	1	2	1	17	259.826	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.99	6.35	-4.05	0	2	0	16	258.818	4	↓ MOL2 SDF SMILES Flexibase

37083680

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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)	2.99	7.74	-33.09	1	2	1	17	259.826	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.99	5.56	-4.74	0	2	0	16	258.818	4	↓ MOL2 SDF SMILES Flexibase

62955266

Analogs

42447191

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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)	3.11	8.04	-36.54	1	2	1	17	273.853	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	5.8	-4.76	0	2	0	16	272.845	4	↓ MOL2 SDF SMILES Flexibase

62955268

Analogs

43519993
43519996
43520592
43520595

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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)	3.67	8.55	-34.7	1	2	1	17	287.88	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.67	6.32	-4.13	0	2	0	16	286.872	4	↓ MOL2 SDF SMILES Flexibase

62955269

Analogs

43519993
43519996
43520592
43520595

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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)	3.67	8.54	-34.19	1	2	1	17	287.88	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.67	6.35	-4.31	0	2	0	16	286.872	4	↓ MOL2 SDF SMILES Flexibase

62955270

Analogs

43555568
43555570

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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)	4.18	9.16	-35.19	1	2	1	17	301.907	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.18	7.04	-3.7	0	2	0	16	300.899	5	↓ MOL2 SDF SMILES Flexibase

62955271

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43555568
43555570

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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)	4.18	9.16	-34.41	1	2	1	17	301.907	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.18	7.05	-3.93	0	2	0	16	300.899	5	↓ MOL2 SDF SMILES Flexibase

62955274

Analogs

42447191

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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)	3.45	8.51	-37.05	1	2	1	17	287.88	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.45	6.27	-4.63	0	2	0	16	286.872	5	↓ MOL2 SDF SMILES Flexibase

62955275

Analogs

43519993
43519996
43520592
43520595

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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)	4.01	9.02	-35.35	1	2	1	17	301.907	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.01	6.82	-4.06	0	2	0	16	300.899	5	↓ MOL2 SDF SMILES Flexibase

62955276

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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)	4.01	9.01	-34.72	1	2	1	17	301.907	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.01	6.81	-4.26	0	2	0	16	300.899	5	↓ MOL2 SDF SMILES Flexibase

69793612

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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)	2.78	7.74	-34.98	1	2	1	17	259.826	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	5.88	-4.61	0	2	0	16	258.818	3	↓ MOL2 SDF SMILES Flexibase

49533898

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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)	-0.33	0.45	-45.45	3	3	1	44	198.315	2	↓ MOL2 SDF SMILES Flexibase

49533901

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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)	0.58	2.17	-40.47	2	3	1	33	212.342	3	↓ MOL2 SDF SMILES Flexibase

49533902

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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)	0.96	3.21	-38.15	2	3	1	33	226.369	4	↓ MOL2 SDF SMILES Flexibase

49533903

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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)	1.46	3.98	-38.92	2	3	1	33	240.396	5	↓ MOL2 SDF SMILES Flexibase

49533922

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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)	-0.11	1.07	-45.54	3	3	1	44	212.342	2	↓ MOL2 SDF SMILES Flexibase

49533924

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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)	0.80	2.78	-40.54	2	3	1	33	226.369	3	↓ MOL2 SDF SMILES Flexibase

49533925

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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)	1.18	3.82	-38.29	2	3	1	33	240.396	4	↓ MOL2 SDF SMILES Flexibase

49533926

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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)	1.68	4.58	-39.07	2	3	1	33	254.423	5	↓ MOL2 SDF SMILES Flexibase

42432431

Analogs

42432432
42433246
42433247

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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	3.94	-33.82	2	3	1	38	261.798	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.48	1.72	-8.01	1	3	0	36	260.79	4	↓ MOL2 SDF SMILES Flexibase

42432432

Analogs

42433246
42433247
42432431

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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	4.16	-31.86	2	3	1	38	261.798	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.48	1.93	-6.64	1	3	0	36	260.79	4	↓ MOL2 SDF SMILES Flexibase

42438513

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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)	1.18	4.03	-38.85	3	4	1	60	288.824	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.18	1.79	-10.44	2	4	0	59	287.816	5	↓ MOL2 SDF SMILES Flexibase

42447191

Analogs

61820972
62955266
62955274
36805322

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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)	3.05	7.92	-36.44	1	2	1	17	259.826	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	5.68	-4.87	0	2	0	16	258.818	4	↓ MOL2 SDF SMILES Flexibase

42469744

Analogs

36805440

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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)	0.98	3.5	-35.18	2	3	1	38	247.771	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.98	1.24	-5.8	1	3	0	36	246.763	3	↓ MOL2 SDF SMILES Flexibase

42469747

Analogs

36805440

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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)	0.98	3.28	-35.42	2	3	1	38	247.771	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.98	1.05	-6.62	1	3	0	36	246.763	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 52025
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 = 52025 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=52025&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": "52025"        

    });
</script>

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