ZINC 12

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ZINC Item

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22704927

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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)	2.32	5.44	-22.36	1	5	0	64	295.389	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	4.37	-42.38	0	5	-1	70	294.381	6	↓ MOL2 SDF SMILES Flexibase

22742484

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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)	4.05	9.37	-19.45	1	4	0	55	335.498	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.24	8.3	-45.62	0	4	-1	61	334.49	7	↓ MOL2 SDF SMILES Flexibase

22742488

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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)	4.05	9.6	-18.46	1	4	0	55	335.498	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.24	8.53	-46.5	0	4	-1	61	334.49	7	↓ MOL2 SDF SMILES Flexibase

23358797

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22403700

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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)	3.87	8.61	-20.54	1	4	0	55	341.889	7	↓ MOL2 SDF SMILES Flexibase

23359661

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26557412

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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)	3.40	8.22	-18.59	1	4	0	55	325.434	7	↓ MOL2 SDF SMILES Flexibase

23360101

Analogs

23360104
29687987
29687995

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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)	3.60	8.95	-18.57	1	4	0	55	321.471	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	7.88	-46.64	0	4	-1	61	320.463	7	↓ MOL2 SDF SMILES Flexibase

23360104

Analogs

29687987
29687995
23360101

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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)	3.60	8.94	-18.61	1	4	0	55	321.471	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	7.87	-46.64	0	4	-1	61	320.463	7	↓ MOL2 SDF SMILES Flexibase

3592275

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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)	4.25	8.33	-16.12	1	4	0	55	380.347	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.43	6.88	-48.08	0	4	-1	61	379.339	6	↓ MOL2 SDF SMILES Flexibase

48796929

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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)	2.72	6.34	-18.79	1	4	0	55	279.39	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	5.13	-45.36	0	4	-1	61	278.382	4	↓ MOL2 SDF SMILES Flexibase

48796945

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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)	3.08	6.28	-18.61	1	4	0	55	344.259	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.26	5.08	-42.38	0	4	-1	61	343.251	4	↓ MOL2 SDF SMILES Flexibase

48796959

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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)	1.85	5.82	-22.84	1	7	0	101	296.333	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	4.61	-42.09	0	7	-1	107	295.325	5	↓ MOL2 SDF SMILES Flexibase

48797000

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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)	1.88	5.65	-29.97	1	5	0	72	311.363	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	4.42	-48.05	0	5	-1	78	310.355	5	↓ MOL2 SDF SMILES Flexibase

48797334

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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)	2.88	6.01	-19.53	1	4	0	55	299.808	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.07	4.46	-44.54	0	4	-1	61	298.8	4	↓ MOL2 SDF SMILES Flexibase

48797336

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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)	2.88	6.01	-19.66	1	4	0	55	299.808	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.07	4.46	-44.59	0	4	-1	61	298.8	4	↓ MOL2 SDF SMILES Flexibase

48797338

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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)	3.54	6.52	-17.58	1	4	0	55	334.253	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.72	4.97	-43.36	0	4	-1	61	333.245	4	↓ MOL2 SDF SMILES Flexibase

48797340

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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)	3.54	6.52	-17.61	1	4	0	55	334.253	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.72	4.98	-43.4	0	4	-1	61	333.245	4	↓ MOL2 SDF SMILES Flexibase

48797342

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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)	2.31	4.85	-19.28	1	5	0	64	295.389	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	3.3	-46.01	0	5	-1	70	294.381	5	↓ MOL2 SDF SMILES Flexibase

48797344

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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)	2.31	4.85	-19.26	1	5	0	64	295.389	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	3.3	-46	0	5	-1	70	294.381	5	↓ MOL2 SDF SMILES Flexibase

48941838

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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	6.92	-17.54	1	4	0	55	358.286	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	5.38	-44.21	0	4	-1	61	357.278	4	↓ MOL2 SDF SMILES Flexibase

48941840

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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	6.92	-17.52	1	4	0	55	358.286	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	5.38	-44.23	0	4	-1	61	357.278	4	↓ MOL2 SDF SMILES Flexibase

41909116

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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)	2.01	5.14	-23.05	1	4	0	55	269.326	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	3.93	-46.53	0	4	-1	61	268.318	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 110659
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 = 110659 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=110659&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": "110659"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results