ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

52812821

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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)	0.43	1.12	-11.73	2	5	0	76	241.316	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.43	1.58	-41.48	3	5	1	78	242.324	1	↓ MOL2 SDF SMILES Flexibase

36159482

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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)	-0.46	0.51	-61.44	3	5	1	78	242.324	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.46	0.12	-12.07	2	5	0	76	241.316	2	↓ MOL2 SDF SMILES Flexibase

36159501

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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)	-0.41	0.5	-57.13	3	5	1	78	242.324	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.41	0.09	-12.61	2	5	0	76	241.316	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.41	0.81	-122.54	4	5	2	79	243.332	2	↓ MOL2 SDF SMILES Flexibase

36159506

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43395905

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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)	-0.46	0.46	-58.72	3	5	1	78	242.324	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.46	0.91	-121.9	4	5	2	79	243.332	2	↓ MOL2 SDF SMILES Flexibase

36161231

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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)	0.06	0.36	-12.8	2	5	0	76	227.289	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.06	0.68	-41.96	3	5	1	78	228.297	1	↓ MOL2 SDF SMILES Flexibase

36161234

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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)	-0.16	0.47	-11.62	2	5	0	76	227.289	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.16	0.94	-42.54	3	5	1	78	228.297	1	↓ MOL2 SDF SMILES Flexibase

36161266

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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)	0.24	-0.88	-13.43	2	6	0	86	257.315	2	↓ MOL2 SDF SMILES Flexibase

36161270

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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)	0.61	0.06	-13.29	2	6	0	86	271.342	3	↓ MOL2 SDF SMILES Flexibase

36161274

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36161289

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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	0.98	-12.96	2	6	0	86	285.369	3	↓ MOL2 SDF SMILES Flexibase

36161277

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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)	1.11	0.86	-13.15	2	6	0	86	285.369	4	↓ MOL2 SDF SMILES Flexibase

36161281

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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	1.55	-12.94	2	6	0	86	299.396	4	↓ MOL2 SDF SMILES Flexibase

36161289

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36161274

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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)	1.42	2.53	-12.52	2	6	0	86	299.396	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.42	2.5	-38.2	3	6	1	87	300.404	3	↓ MOL2 SDF SMILES Flexibase

36161866

Analogs

43399550
43399700
43399981

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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)	-1.33	0.02	-13.89	3	7	0	109	270.314	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.33	0.49	-51.15	4	7	1	110	271.322	2	↓ MOL2 SDF SMILES Flexibase

36161868

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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)	-1.28	-0.67	-15.67	3	7	0	109	270.314	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.28	-0.33	-51.7	4	7	1	110	271.322	2	↓ MOL2 SDF SMILES Flexibase

36161904

Analogs

43399700
43399981
43401024

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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)	-1.26	0.1	-46.06	4	6	1	102	255.323	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.26	1.15	-14.55	3	6	0	100	254.315	2	↓ MOL2 SDF SMILES Flexibase

36161907

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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)	-1.21	0.34	-45.76	4	6	1	102	255.323	2	↓ MOL2 SDF SMILES Flexibase

36161910

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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)	-1.26	0.57	-114.09	5	6	2	103	256.331	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.26	0.23	-49.13	4	6	1	102	255.323	2	↓ MOL2 SDF SMILES Flexibase

36162905

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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	2.86	-14.25	0	5	0	74	237.284	1	↓ MOL2 SDF SMILES Flexibase

36162911

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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)	0.16	2.87	-15.72	0	5	0	74	237.284	1	↓ MOL2 SDF SMILES Flexibase

36162913

Analogs

43399605

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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	2.8	-14.83	0	5	0	74	237.284	1	↓ MOL2 SDF SMILES Flexibase

36162997

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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)	0.21	1.68	-21.15	2	5	0	76	271.367	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.21	2.01	-61.73	3	5	1	78	272.375	2	↓ MOL2 SDF SMILES Flexibase

36163000

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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)	0.15	1.71	-19.92	2	5	0	76	271.367	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.15	2.04	-58.78	3	5	1	78	272.375	2	↓ MOL2 SDF SMILES Flexibase

36163003

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43396702
43396948

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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)	0.15	1.72	-19.08	2	5	0	76	271.367	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.15	2.19	-58.88	3	5	1	78	272.375	2	↓ MOL2 SDF SMILES Flexibase

36163140

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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)	1.06	3.45	-58.57	0	6	-1	90	289.72	2	↓ MOL2 SDF SMILES Flexibase

36163150

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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	3.47	-46.75	0	6	-1	90	289.72	2	↓ MOL2 SDF SMILES Flexibase

36163159

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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)	0.27	3.37	-57.02	1	6	0	92	256.283	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.27	3.05	-50.7	0	6	-1	90	255.275	2	↓ MOL2 SDF SMILES Flexibase

36163162

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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)	0.59	3.46	-45.98	0	6	-1	90	289.72	2	↓ MOL2 SDF SMILES Flexibase

36163168

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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	3.35	-52.68	1	6	0	92	256.283	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.02	3.03	-53.6	0	6	-1	90	255.275	2	↓ MOL2 SDF SMILES Flexibase

36163172

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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)	-0.07	3.8	-57.64	1	6	0	92	256.283	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.07	3.33	-50.86	0	6	-1	90	255.275	2	↓ MOL2 SDF SMILES Flexibase

36163304

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36925886

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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)	1.33	3.86	-12.95	0	7	0	96	291.716	2	↓ MOL2 SDF SMILES Flexibase

42139257

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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	-2.46	-16.56	4	7	0	119	270.314	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 22551
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 = 22551 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=22551&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": "22551"        

    });
</script>

ZINC 12

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