ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

69760754

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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)	0.35	3.57	-111.21	4	3	2	35	245.436	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.35	3.3	-39.82	3	3	1	34	244.428	2	↓ MOL2 SDF SMILES Flexibase

69760755

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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)	0.35	3.4	-112.5	4	3	2	35	245.436	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.35	3.06	-38.63	3	3	1	34	244.428	2	↓ MOL2 SDF SMILES Flexibase

69761006

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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)	0.88	3.3	-42.02	2	2	1	20	201.359	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.88	5.24	-103.97	3	2	2	21	202.367	1	↓ MOL2 SDF SMILES Flexibase

69761007

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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)	0.88	3.32	-41.95	2	2	1	20	201.359	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.88	5.23	-103.97	3	2	2	21	202.367	1	↓ MOL2 SDF SMILES Flexibase

69908617

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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)	1.28	4.24	-42.1	2	2	1	20	215.386	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.28	6.45	-106.99	3	2	2	21	216.394	1	↓ MOL2 SDF SMILES Flexibase

69908618

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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)	1.28	4.73	-41.87	2	2	1	20	215.386	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.28	6.49	-106.25	3	2	2	21	216.394	1	↓ MOL2 SDF SMILES Flexibase

69908619

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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)	1.28	4.72	-42	2	2	1	20	215.386	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.28	6.49	-106.27	3	2	2	21	216.394	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 445232
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 = 445232 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=445232&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": "445232"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results