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ZINC 12

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ZINC Item

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52886753

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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)	0.65	2.91	-6.31	1	3	0	46	192.243	2	↓ MOL2 SDF SMILES Flexibase

52886754

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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)	0.65	2.9	-6.29	1	3	0	46	192.243	2	↓ MOL2 SDF SMILES Flexibase

52886957

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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	3.04	-5.46	2	3	0	52	191.259	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.69	3.38	-48.54	3	3	1	53	192.267	2	↓ MOL2 SDF SMILES Flexibase

52886958

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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	3.04	-5.59	2	3	0	52	191.259	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.69	3.38	-48.47	3	3	1	53	192.267	2	↓ MOL2 SDF SMILES Flexibase

52886959

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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)	1.06	3.94	-4.99	1	3	0	38	205.286	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.06	5.18	-42.64	2	3	1	42	206.294	3	↓ MOL2 SDF SMILES Flexibase

52886960

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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)	1.06	3.88	-5.03	1	3	0	38	205.286	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.06	5.08	-42.39	2	3	1	42	206.294	3	↓ MOL2 SDF SMILES Flexibase

52886961

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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)	1.44	4.86	-4.79	1	3	0	38	219.313	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	6.02	-40.85	2	3	1	42	220.321	4	↓ MOL2 SDF SMILES Flexibase

52886962

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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)	1.44	4.8	-4.84	1	3	0	38	219.313	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	5.91	-40.54	2	3	1	42	220.321	4	↓ MOL2 SDF SMILES Flexibase

52886963

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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)	1.94	5.68	-4.89	1	3	0	38	233.34	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.94	6.77	-41.52	2	3	1	42	234.348	5	↓ MOL2 SDF SMILES Flexibase

52886964

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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)	1.94	5.61	-4.74	1	3	0	38	233.34	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.94	6.77	-41.48	2	3	1	42	234.348	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 31141
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 = 31141 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=31141&filter.purchasability=annotated

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<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": "31141"        

    });
</script>

ZINC 12

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