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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

69473112

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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)	1.61	6.23	-31.62	2	4	1	43	258.345	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	5.65	-9.75	1	4	0	41	257.337	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.61	6.88	-79.12	3	4	2	44	259.353	2	↓ MOL2 SDF SMILES Flexibase

69473114

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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)	1.61	6.25	-31.48	2	4	1	43	258.345	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	5.63	-9.63	1	4	0	41	257.337	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.61	6.88	-79.25	3	4	2	44	259.353	2	↓ MOL2 SDF SMILES Flexibase

69496537

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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)	2.49	7.87	-30.84	2	4	1	43	286.399	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.49	7.3	-8.88	1	4	0	41	285.391	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.49	8.43	-79.42	3	4	2	44	287.407	4	↓ MOL2 SDF SMILES Flexibase

69496539

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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)	2.49	7.63	-30.44	2	4	1	43	286.399	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.49	7.08	-8.65	1	4	0	41	285.391	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.49	8.26	-78.91	3	4	2	44	287.407	4	↓ MOL2 SDF SMILES Flexibase

69496540

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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)	1.98	7.11	-30.81	2	4	1	43	272.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	6.55	-9.28	1	4	0	41	271.364	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.98	7.67	-78.91	3	4	2	44	273.38	3	↓ MOL2 SDF SMILES Flexibase

69496542

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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)	1.98	6.87	-30.57	2	4	1	43	272.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	6.32	-9.15	1	4	0	41	271.364	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.98	7.51	-78.61	3	4	2	44	273.38	3	↓ MOL2 SDF SMILES Flexibase

69500695

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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)	2.40	7.71	-29.95	2	3	1	31	228.319	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	7.1	-9.11	1	3	0	30	227.311	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.40	8.18	-80.12	3	3	2	36	229.327	2	↓ MOL2 SDF SMILES Flexibase

69500698

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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)	2.78	8.5	-29.04	2	3	1	31	242.346	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	7.97	-8.62	1	3	0	30	241.338	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.78	8.96	-79.95	3	3	2	36	243.354	3	↓ MOL2 SDF SMILES Flexibase

69500732

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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)	3.28	9.27	-29.12	2	3	1	31	256.373	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.28	8.73	-8.14	1	3	0	30	255.365	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.28	9.74	-80.48	3	3	2	36	257.381	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 345487
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 = 345487 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=345487&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": "345487"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results