ZINC 12

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)	1.03	6.03	-59.16	4	3	1	57	287.77	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.03	5.7	-8.33	3	3	0	55	286.762	3	↓ MOL2 SDF SMILES Flexibase

52944414

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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)	1.03	6.03	-56.19	4	3	1	57	287.77	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.03	5.72	-8.34	3	3	0	55	286.762	3	↓ MOL2 SDF SMILES Flexibase

52944435

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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)	1.28	8.02	-59.97	3	3	1	48	301.797	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.28	7.73	-8.65	2	3	0	46	300.789	3	↓ MOL2 SDF SMILES Flexibase

52944436

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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)	1.28	8.03	-56.94	3	3	1	48	301.797	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.28	7.69	-8.34	2	3	0	46	300.789	3	↓ MOL2 SDF SMILES Flexibase

52944477

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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)	1.64	6.42	-60.07	4	3	1	57	322.215	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.64	6.13	-8.55	3	3	0	55	321.207	3	↓ MOL2 SDF SMILES Flexibase

52944478

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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)	1.64	6.45	-55.61	4	3	1	57	322.215	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.64	6.13	-7.18	3	3	0	55	321.207	3	↓ MOL2 SDF SMILES Flexibase

52944509

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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)	3.29	7.57	-55.34	3	3	1	46	301.797	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.29	6.64	-7.25	2	3	0	41	300.789	4	↓ MOL2 SDF SMILES Flexibase

52944510

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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)	3.29	7.74	-52.73	3	3	1	46	301.797	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.29	6.66	-7.75	2	3	0	41	300.789	4	↓ MOL2 SDF SMILES Flexibase

52945437

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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)	2.73	5.56	-10.03	2	3	0	49	287.746	3	↓ MOL2 SDF SMILES Flexibase

52945438

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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)	2.73	5.54	-9.97	2	3	0	49	287.746	3	↓ MOL2 SDF SMILES Flexibase

52945443

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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)	2.98	7.54	-10.47	1	3	0	41	301.773	3	↓ MOL2 SDF SMILES Flexibase

52945444

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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)	2.98	7.57	-10.34	1	3	0	41	301.773	3	↓ MOL2 SDF SMILES Flexibase

52945479

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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)	3.34	6.01	-10.22	2	3	0	49	322.191	3	↓ MOL2 SDF SMILES Flexibase

52945480

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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)	3.34	6.01	-9.24	2	3	0	49	322.191	3	↓ MOL2 SDF SMILES Flexibase

52945517

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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)	4.11	9.02	-8	1	2	0	29	306.192	3	↓ MOL2 SDF SMILES Flexibase

52945518

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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)	4.11	9.03	-9.1	1	2	0	29	306.192	3	↓ MOL2 SDF SMILES Flexibase

52945519

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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)	4.35	11.02	-8.37	0	2	0	20	320.219	3	↓ MOL2 SDF SMILES Flexibase

52945520

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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)	4.35	11.03	-9.38	0	2	0	20	320.219	3	↓ MOL2 SDF SMILES Flexibase

52945527

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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)	4.71	9.39	-6.85	1	2	0	29	340.637	3	↓ MOL2 SDF SMILES Flexibase

52945528

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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)	4.71	9.29	-10.46	1	2	0	29	340.637	3	↓ MOL2 SDF SMILES Flexibase

52945533

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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)	4.24	9.08	-7.86	1	2	0	29	350.643	3	↓ MOL2 SDF SMILES Flexibase

52945534

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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)	4.24	9.08	-8.84	1	2	0	29	350.643	3	↓ MOL2 SDF SMILES Flexibase

52945535

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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)	4.48	11.08	-8.19	0	2	0	20	364.67	3	↓ MOL2 SDF SMILES Flexibase

52945536

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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)	4.48	11.08	-9.19	0	2	0	20	364.67	3	↓ MOL2 SDF SMILES Flexibase

37331321

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53138017
53138021
53142408
53142414

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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)	0.83	6.19	-54.72	4	3	1	57	267.352	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.83	5.86	-7.43	3	3	0	55	266.344	3	↓ MOL2 SDF SMILES Flexibase

37331323

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53138017
53138021
53142408
53142414

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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)	0.83	6.19	-54.74	4	3	1	57	267.352	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.83	5.9	-7.78	3	3	0	55	266.344	3	↓ MOL2 SDF SMILES Flexibase

37331385

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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)	1.07	8.16	-55.69	3	3	1	48	281.379	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	7.87	-8.25	2	3	0	46	280.371	3	↓ MOL2 SDF SMILES Flexibase

37331387

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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)	1.07	8.16	-55.68	3	3	1	48	281.379	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	7.83	-8	2	3	0	46	280.371	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 17277
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 = 17277 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=17277&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": "17277"        

    });
</script>

ZINC 12

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