ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

49326900

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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)	-0.14	5.07	-43.49	2	4	1	38	209.317	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.14	5.58	-78.89	3	4	2	39	210.325	4	↓ MOL2 SDF SMILES Flexibase

49327453

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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)	-0.47	6.36	-154.6	5	5	3	54	268.429	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.47	3.78	-47.86	3	5	1	52	266.413	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.47	5.84	-98.91	4	5	2	53	267.421	7	↓ MOL2 SDF SMILES Flexibase

49327458

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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)	-0.74	5.58	-157.91	5	5	3	54	254.402	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.74	2.99	-48.28	3	5	1	52	252.386	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.74	5.07	-102.58	4	5	2	53	253.394	6	↓ MOL2 SDF SMILES Flexibase

49327464

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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)	-0.20	7.14	-151.19	5	5	3	54	282.456	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.20	6.63	-102.65	4	5	2	53	281.448	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.20	6.63	-96.07	4	5	2	53	281.448	8	↓ MOL2 SDF SMILES Flexibase

49327472

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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)	0.01	7.53	-156.47	5	5	3	54	282.456	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.01	5.22	-48.5	3	5	1	52	280.44	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.01	7.02	-101.35	4	5	2	53	281.448	7	↓ MOL2 SDF SMILES Flexibase

49327475

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)	0.01	7.48	-156.21	5	5	3	54	282.456	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.01	4.92	-49.08	3	5	1	52	280.44	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.01	6.97	-102.1	4	5	2	53	281.448	7	↓ MOL2 SDF SMILES Flexibase

49327481

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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)	0.31	7.41	-97.17	4	5	2	53	295.475	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.31	7.93	-142.84	5	5	3	54	296.483	9	↓ MOL2 SDF SMILES Flexibase

49327489

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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)	0.40	7.7	-161.16	5	5	3	54	296.483	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.40	5.12	-48.53	3	5	1	52	294.467	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.40	7.19	-105.01	4	5	2	53	295.475	8	↓ MOL2 SDF SMILES Flexibase

49327491

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)	0.40	7.73	-178.54	5	5	3	54	296.483	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.40	5.42	-48.57	3	5	1	52	294.467	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.40	7.22	-115.67	4	5	2	53	295.475	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 551308
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 = 551308 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=551308&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": "551308"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results