ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

69719983

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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)	1.07	0.49	-42.29	4	4	1	60	226.344	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	2.19	-35.91	4	4	1	60	226.344	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.07	2.55	-122.08	5	4	2	61	227.352	1	↓ MOL2 SDF SMILES Flexibase

69719985

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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)	1.07	-0.16	-43.93	4	4	1	60	226.344	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	1.84	-39.17	4	4	1	60	226.344	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.07	2.13	-122	5	4	2	61	227.352	1	↓ MOL2 SDF SMILES Flexibase

70188317

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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)	1.36	2.75	-102.19	5	4	2	61	241.379	3	↓ MOL2 SDF SMILES Flexibase

70188318

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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)	1.36	2.74	-102.18	5	4	2	61	241.379	3	↓ MOL2 SDF SMILES Flexibase

70189802

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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)	2.34	4.78	-96.05	4	4	2	50	255.406	4	↓ MOL2 SDF SMILES Flexibase

70189803

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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)	2.34	4.61	-97.75	4	4	2	50	255.406	4	↓ MOL2 SDF SMILES Flexibase

70193759

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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	4.41	-105.24	4	4	2	50	255.406	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	2.35	-43.83	3	4	1	49	254.398	4	↓ MOL2 SDF SMILES Flexibase

70193760

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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	4.42	-99.09	4	4	2	50	255.406	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	2.37	-37.54	3	4	1	49	254.398	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 421631
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 = 421631 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=421631&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": "421631"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results