ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

34560576

Analogs

3923786

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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)	-0.30	7.18	-60.44	0	9	-1	116	433.462	6	↓ MOL2 SDF SMILES Flexibase

34560577

Analogs

3923786

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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)	-0.30	7.4	-66.41	0	9	-1	116	433.462	6	↓ MOL2 SDF SMILES Flexibase

69162278

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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)	2.30	7.4	-10.84	0	5	0	64	327.409	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.30	7.31	-45.98	1	5	1	66	328.417	2	↓ MOL2 SDF SMILES Flexibase

69162282

Analogs

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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)	2.73	7.07	-7.71	0	4	0	41	320.389	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.73	6.99	-41.82	1	4	1	42	321.397	2	↓ MOL2 SDF SMILES Flexibase

69162288

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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)	2.32	7.4	-9.74	0	5	0	64	327.409	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.32	7.31	-45.36	1	5	1	66	328.417	2	↓ MOL2 SDF SMILES Flexibase

69162289

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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)	2.27	6.7	-11.08	0	5	0	64	327.409	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.27	7	-38.48	1	5	1	66	328.417	2	↓ MOL2 SDF SMILES Flexibase

69162303

Analogs

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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)	2.56	7	-8.53	0	4	0	41	302.399	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.56	6.92	-40.33	1	4	1	42	303.407	2	↓ MOL2 SDF SMILES Flexibase

69162306

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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)	2.62	6.3	-9.06	0	5	0	50	332.425	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.62	6.22	-41.56	1	5	1	51	333.433	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14005
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 = 14005 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14005&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": "14005"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results