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ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

69234760

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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)	2.35	7.58	-7.88	1	4	0	47	249.358	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.35	7.91	-31.84	2	4	1	48	250.366	6	↓ MOL2 SDF SMILES Flexibase

69234761

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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)	2.35	7.58	-7.9	1	4	0	47	249.358	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.35	7.91	-31.85	2	4	1	48	250.366	6	↓ MOL2 SDF SMILES Flexibase

63020946

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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)	-0.29	3.27	-45.7	4	5	1	75	223.3	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.29	3.34	-102.62	5	5	2	76	224.308	4	↓ MOL2 SDF SMILES Flexibase

63100549

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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)	1.29	4.95	-9.4	1	4	0	47	247.22	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.29	5.32	-35.76	2	4	1	48	248.228	5	↓ MOL2 SDF SMILES Flexibase

69682234

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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	6.06	-9.27	1	4	0	47	217.272	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.06	6.03	-28.3	2	4	1	48	218.28	3	↓ MOL2 SDF SMILES Flexibase

69759323

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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)	-0.38	0	-20.34	2	6	0	95	275.355	5	↓ MOL2 SDF SMILES Flexibase

69790864

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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)	0.52	5.1	-9.36	1	4	0	47	203.245	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.52	5.46	-33.58	2	4	1	48	204.253	4	↓ MOL2 SDF SMILES Flexibase

70200218

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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)	0.38	6.06	-51.26	1	6	-1	87	250.278	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.38	6.43	-59.2	2	6	0	88	251.286	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.38	4.46	-37.24	3	6	1	85	252.294	7	↓ MOL2 SDF SMILES Flexibase

70312588

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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)	0.21	6.21	-52.13	1	6	-1	87	250.278	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.21	4.56	-39.07	3	6	1	85	252.294	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.21	6.54	-58.46	2	6	0	88	251.286	6	↓ MOL2 SDF SMILES Flexibase

70312589

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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)	0.21	6.21	-52.1	1	6	-1	87	250.278	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.21	4.56	-39.09	3	6	1	85	252.294	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.21	6.54	-58.46	2	6	0	88	251.286	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 324289
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 = 324289 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=324289&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": "324289"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results