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ZINC 12

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ZINC Item

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62949205

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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)	2.80	5.05	-4.77	1	2	0	33	243.35	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	5.49	-30.52	2	2	1	34	244.358	1	↓ MOL2 SDF SMILES Flexibase

62949206

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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)	2.80	6.38	-4.86	1	2	0	33	243.35	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	6.82	-32.09	2	2	1	34	244.358	1	↓ MOL2 SDF SMILES Flexibase

62949336

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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)	2.85	5.58	-47.03	3	2	1	41	243.374	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.85	5.32	-3.17	2	2	0	39	242.366	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.85	6	-108.29	4	2	2	42	244.382	1	↓ MOL2 SDF SMILES Flexibase

62949337

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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)	2.85	6.61	-41.06	3	2	1	41	243.374	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.85	6.73	-3.91	2	2	0	39	242.366	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.85	7.05	-99.06	4	2	2	42	244.382	1	↓ MOL2 SDF SMILES Flexibase

70318612

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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)	2.52	3.7	-31.18	4	3	1	60	245.346	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	3.23	-4.14	3	3	0	59	244.338	1	↓ MOL2 SDF SMILES Flexibase

70318613

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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)	2.52	5.46	-33.03	4	3	1	60	245.346	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	4.98	-4.51	3	3	0	59	244.338	1	↓ MOL2 SDF SMILES Flexibase

70318614

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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)	2.16	2.99	-32.35	4	3	1	60	245.346	1	↓ MOL2 SDF SMILES Flexibase

70318615

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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)	2.16	4.6	-32.81	4	3	1	60	245.346	1	↓ MOL2 SDF SMILES Flexibase

49575976

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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)	3.10	5.04	-51.23	3	2	1	41	247.337	1	↓ MOL2 SDF SMILES Flexibase

49575977

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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)	3.10	6.08	-41.48	3	2	1	41	247.337	1	↓ MOL2 SDF SMILES Flexibase

49576927

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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)	3.06	4.52	-3.17	1	2	0	33	247.313	1	↓ MOL2 SDF SMILES Flexibase

49576928

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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)	3.06	5.84	-3.8	1	2	0	33	247.313	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 316388
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 = 316388 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=316388&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": "316388"        

    });
</script>

ZINC 12

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