ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

69760904

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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)	3.32	5.72	-3.93	0	2	0	16	277.22	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.32	7.82	-30.79	1	2	1	17	278.228	2	↓ MOL2 SDF SMILES Flexibase

69760905

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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)	3.32	5.13	-4.39	0	2	0	16	277.22	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.32	7.23	-31.28	1	2	1	17	278.228	2	↓ MOL2 SDF SMILES Flexibase

69761456

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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)	2.13	4.05	-4.48	2	3	0	42	257.79	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.13	4.36	-32.37	3	3	1	43	258.798	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.13	6.15	-28.97	3	3	1	43	258.798	2	↓ MOL2 SDF SMILES Flexibase

69761457

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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)	2.13	3.45	-4.85	2	3	0	42	257.79	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.13	3.85	-32.18	3	3	1	43	258.798	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.13	5.55	-29.29	3	3	1	43	258.798	2	↓ MOL2 SDF SMILES Flexibase

69761470

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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)	1.89	3.95	-5.34	3	4	0	54	272.805	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	6.04	-28.87	4	4	1	55	273.813	3	↓ MOL2 SDF SMILES Flexibase

69761471

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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)	1.89	3.34	-5.99	3	4	0	54	272.805	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	5.44	-29.31	4	4	1	55	273.813	3	↓ MOL2 SDF SMILES Flexibase

69909157

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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)	2.28	4.84	-5.43	3	4	0	54	286.832	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	6.95	-30.8	4	4	1	55	287.84	3	↓ MOL2 SDF SMILES Flexibase

69909158

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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)	2.28	5.32	-5.11	3	4	0	54	286.832	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	7.01	-30.27	4	4	1	55	287.84	3	↓ MOL2 SDF SMILES Flexibase

69909160

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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)	2.28	4.75	-5.89	3	4	0	54	286.832	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	6.42	-30.84	4	4	1	55	287.84	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 445310
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 = 445310 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=445310&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": "445310"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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