ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

62954118

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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)	2.44	8.38	-101.22	3	2	2	21	238.419	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	6.43	-37.17	2	2	1	20	237.411	2	↓ MOL2 SDF SMILES Flexibase

62954119

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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)	2.44	8.38	-101.13	3	2	2	21	238.419	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	6.39	-37.27	2	2	1	20	237.411	2	↓ MOL2 SDF SMILES Flexibase

62959974

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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)	3.01	9.22	-105.74	3	2	2	21	266.473	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.01	7.89	-33.55	2	2	1	16	265.465	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	7.34	-36.81	2	2	1	20	265.465	3	↓ MOL2 SDF SMILES Flexibase

62959975

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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)	3.01	9.36	-105.21	3	2	2	21	266.473	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.01	8.01	-32.84	2	2	1	16	265.465	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	7.68	-37.33	2	2	1	20	265.465	3	↓ MOL2 SDF SMILES Flexibase

62959981

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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)	2.68	8.76	-98.12	3	2	2	21	252.446	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	7.35	-34.14	2	2	1	16	251.438	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	7.12	-36.5	2	2	1	20	251.438	2	↓ MOL2 SDF SMILES Flexibase

62959982

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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)	2.68	8.76	-98.08	3	2	2	21	252.446	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	7.67	-33.47	2	2	1	16	251.438	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	7.19	-36.51	2	2	1	20	251.438	2	↓ MOL2 SDF SMILES Flexibase

62959983

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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)	3.57	9.98	-107.5	3	2	2	21	280.5	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.57	8.66	-34.14	2	2	1	16	279.492	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.57	8.11	-37.1	2	2	1	20	279.492	4	↓ MOL2 SDF SMILES Flexibase

62959984

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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)	3.57	10.12	-106.95	3	2	2	21	280.5	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.57	8.78	-33.18	2	2	1	16	279.492	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.57	8.45	-38	2	2	1	20	279.492	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 318232
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 = 318232 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=318232&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": "318232"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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