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

38735440

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)	4.06	10.57	-21.71	1	4	0	47	369.877	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.06	11.01	-35.46	2	4	1	48	370.885	4	↓ MOL2 SDF SMILES Flexibase

38735584

Analogs

5083535
5083609
5083871

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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)	3.83	10.62	-22.38	1	4	0	47	349.459	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.83	11.06	-36.21	2	4	1	48	350.467	4	↓ MOL2 SDF SMILES Flexibase

38735587

Analogs

5083535
5083609
5083871

Draw Identity 99% 90% 80% 70%

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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)	3.88	10.82	-22.58	1	4	0	47	349.459	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.88	11.26	-36.33	2	4	1	48	350.467	4	↓ MOL2 SDF SMILES Flexibase

38735589

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)	3.55	10.17	-23	1	4	0	47	353.422	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.55	10.61	-36.72	2	4	1	48	354.43	4	↓ MOL2 SDF SMILES Flexibase

38735592

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)	3.44	9.5	-23.15	1	5	0	56	365.458	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.44	9.94	-36.77	2	5	1	57	366.466	5	↓ MOL2 SDF SMILES Flexibase

38735615

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)	4.60	12.55	-23.68	1	4	0	47	409.58	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.60	12.99	-37.62	2	4	1	48	410.588	6	↓ MOL2 SDF SMILES Flexibase

38735617

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)	3.04	9.15	-28.15	1	6	0	81	441.578	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.04	9.59	-43.88	2	6	1	82	442.586	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 599611
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 = 599611 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=599611&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": "599611"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results