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

69237226

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)	1.84	5.63	-6.1	3	4	0	58	245.326	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.84	5.1	-39.57	4	4	1	60	246.334	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.84	5.55	-48.87	4	4	1	60	246.334	4	↓ MOL2 SDF SMILES Flexibase

69238434

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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)	2.37	6.59	-36.26	3	4	1	49	274.388	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	5.35	-6.62	2	4	0	44	273.38	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	5.34	-4.95	2	4	0	44	273.38	6	↓ MOL2 SDF SMILES Flexibase

69238435

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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)	2.88	7.36	-37.02	3	4	1	49	288.415	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.88	6.11	-6.59	2	4	0	44	287.407	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.88	6.11	-4.83	2	4	0	44	287.407	7	↓ MOL2 SDF SMILES Flexibase

69238443

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)	2.00	5.83	-37.87	3	4	1	49	260.361	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	4.48	-5.14	2	4	0	44	259.353	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	4.49	-6.73	2	4	0	44	259.353	5	↓ MOL2 SDF SMILES Flexibase

69238458

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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)	-0.26	4.01	-43.39	4	4	1	60	246.334	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.26	3.69	-5.01	3	4	0	58	245.326	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.26	3.69	-6.52	3	4	0	58	245.326	4	↓ MOL2 SDF SMILES Flexibase

69238587

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.44	3.41	-6.78	2	4	53	246.31	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.44	3.52	-26.04	3	4	54	247.318	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.44	3.52	-25.85	3	4	54	247.318	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 324892
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 = 324892 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=324892&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": "324892"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results