ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

69461548

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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)	1.04	6.38	-34.13	2	5	1	52	336.843	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.04	5.92	-11.31	1	5	0	51	335.835	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.04	8.64	-100.89	3	5	2	53	337.851	6	↓ MOL2 SDF SMILES Flexibase

69461553

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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)	1.04	6.29	-33.28	2	5	1	52	336.843	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.04	5.82	-13.14	1	5	0	51	335.835	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.04	8.57	-100.02	3	5	2	53	337.851	6	↓ MOL2 SDF SMILES Flexibase

69486473

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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)	0.52	5.96	-34.68	2	5	1	52	320.388	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.52	5.49	-11.77	1	5	0	51	319.38	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.52	8.21	-101.52	3	5	2	53	321.396	6	↓ MOL2 SDF SMILES Flexibase

69486477

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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)	0.52	5.86	-33.83	2	5	1	52	320.388	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.52	5.4	-13.53	1	5	0	51	319.38	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.52	8.14	-100.71	3	5	2	53	321.396	6	↓ MOL2 SDF SMILES Flexibase

69490282

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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	5.74	-35.07	2	5	1	52	302.398	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.41	5.28	-12.25	1	5	0	51	301.39	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.41	8	-100.94	3	5	2	53	303.406	6	↓ MOL2 SDF SMILES Flexibase

69490284

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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	5.65	-33.94	2	5	1	52	302.398	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.41	5.18	-14.52	1	5	0	51	301.39	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.41	7.93	-99.69	3	5	2	53	303.406	6	↓ MOL2 SDF SMILES Flexibase

69741500

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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)	1.09	6.26	-35.54	2	5	1	52	336.843	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.09	5.8	-12.22	1	5	0	51	335.835	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.09	8.52	-102.7	3	5	2	53	337.851	6	↓ MOL2 SDF SMILES Flexibase

69741507

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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)	1.09	6.17	-34.34	2	5	1	52	336.843	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.09	5.7	-14.41	1	5	0	51	335.835	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.09	8.45	-101.53	3	5	2	53	337.851	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 340019
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 = 340019 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=340019&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": "340019"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results