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ZINC 12

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Format: Representations: Purchasability:

ZINC Item

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69137555

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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)	0.69	2.63	-43.39	2	4	1	51	261.411	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.69	3.82	-120.13	3	4	2	55	262.419	3	↓ MOL2 SDF SMILES Flexibase

69137557

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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)	0.69	2.74	-43.38	2	4	1	51	261.411	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.69	3.83	-119.45	3	4	2	55	262.419	3	↓ MOL2 SDF SMILES Flexibase

69142029

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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)	1.40	3.81	-43.12	2	4	1	51	289.465	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	4.74	-118.74	3	4	2	55	290.473	4	↓ MOL2 SDF SMILES Flexibase

69142031

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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)	1.40	4.01	-42.8	2	4	1	51	289.465	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	4.84	-117.03	3	4	2	55	290.473	4	↓ MOL2 SDF SMILES Flexibase

69142608

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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)	1.02	3.06	-42.24	2	4	1	51	275.438	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.02	4.16	-116.18	3	4	2	55	276.446	3	↓ MOL2 SDF SMILES Flexibase

69142610

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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)	1.02	3.36	-43.78	2	4	1	51	275.438	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.02	4.19	-116.46	3	4	2	55	276.446	3	↓ MOL2 SDF SMILES Flexibase

69142611

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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)	1.02	3.17	-42.73	2	4	1	51	275.438	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.02	4.22	-115.17	3	4	2	55	276.446	3	↓ MOL2 SDF SMILES Flexibase

69142613

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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)	1.02	3.15	-44.13	2	4	1	51	275.438	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.02	4.08	-118.27	3	4	2	55	276.446	3	↓ MOL2 SDF SMILES Flexibase

69143192

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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)	1.90	4.55	-43.78	2	4	1	51	303.492	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	5.46	-120.24	3	4	2	55	304.5	5	↓ MOL2 SDF SMILES Flexibase

69143194

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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)	1.90	4.75	-43.52	2	4	1	51	303.492	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	5.58	-118.56	3	4	2	55	304.5	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 287342
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 = 287342 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=287342&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": "287342"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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