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ZINC 12

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Format: Representations: Purchasability:

ZINC Item

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62949215

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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	5.92	-6.32	1	2	0	33	239.318	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.90	6.36	-32.35	2	2	1	34	240.326	1	↓ MOL2 SDF SMILES Flexibase

62949216

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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)	1.90	5.92	-6.34	1	2	0	33	239.318	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.90	6.36	-32.42	2	2	1	34	240.326	1	↓ MOL2 SDF SMILES Flexibase

62949321

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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)	2.57	6.31	-44.64	3	2	1	41	239.342	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	6.04	-5.06	2	2	0	39	238.334	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.57	6.75	-102.69	4	2	2	42	240.35	1	↓ MOL2 SDF SMILES Flexibase

62949322

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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)	2.57	6.31	-44.63	3	2	1	41	239.342	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	6.05	-5.22	2	2	0	39	238.334	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.57	6.75	-102.66	4	2	2	42	240.35	1	↓ MOL2 SDF SMILES Flexibase

70318656

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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)	1.62	4.79	-31.21	4	3	1	60	241.314	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.62	4.31	-5.41	3	3	0	59	240.306	1	↓ MOL2 SDF SMILES Flexibase

70318657

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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)	1.62	4.82	-31.3	4	3	1	60	241.314	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.62	4.35	-5.53	3	3	0	59	240.306	1	↓ MOL2 SDF SMILES Flexibase

70318662

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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)	1.26	3.94	-32.4	4	3	1	60	241.314	1	↓ MOL2 SDF SMILES Flexibase

70318663

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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)	1.26	4	-32.53	4	3	1	60	241.314	1	↓ MOL2 SDF SMILES Flexibase

49575961

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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)	2.83	5.77	-45.02	3	2	1	41	243.305	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	5.52	-4.1	2	2	0	39	242.297	1	↓ MOL2 SDF SMILES Flexibase

49575962

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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)	2.83	5.77	-45.09	3	2	1	41	243.305	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	5.5	-3.96	2	2	0	39	242.297	1	↓ MOL2 SDF SMILES Flexibase

49576938

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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	5.38	-5.06	1	2	0	33	243.281	1	↓ MOL2 SDF SMILES Flexibase

49576939

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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	5.38	-5.06	1	2	0	33	243.281	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 316394
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 = 316394 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=316394&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": "316394"        

    });
</script>

ZINC 12

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