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

11842479

Analogs

11842480
19744041
19744043

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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)	3.32	2.49	-106.31	2	4	2	27	368.569	5	↓ MOL2 SDF SMILES Flexibase

11842480

Analogs

19744041
19744043
11842479

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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)	3.32	2.68	-111.82	2	4	2	27	368.569	5	↓ MOL2 SDF SMILES Flexibase

67514202

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)	2.63	9.41	-48.71	1	4	1	26	375.487	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.63	7.54	-8.57	0	4	0	24	374.479	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.63	10.04	-46	1	4	1	26	375.487	4	↓ MOL2 SDF SMILES Flexibase

67514205

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)	2.63	9.3	-54.84	1	4	1	26	375.487	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.63	7.21	-9.88	0	4	0	24	374.479	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.63	9.71	-43.77	1	4	1	26	375.487	4	↓ MOL2 SDF SMILES Flexibase

67514969

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)	1.97	8.5	-38.99	1	6	1	44	385.532	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	6.41	-10.24	0	6	0	43	384.524	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	8.93	-43.4	1	6	1	44	385.532	6	↓ MOL2 SDF SMILES Flexibase

67514971

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)	1.97	8.56	-42.75	1	6	1	44	385.532	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	6.5	-9.73	0	6	0	43	384.524	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	9.02	-45.12	1	6	1	44	385.532	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 59977
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 = 59977 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=59977&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": "59977"        

    });
</script>

ZINC 12

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results