ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

54930867

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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)	0.10	-3.32	-51.91	0	5	-1	83	199.211	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.35	-1.47	-16.81	1	5	0	80	200.219	0	↓ MOL2 SDF SMILES Flexibase

54930891

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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)	1.00	0.6	-14.8	0	4	0	60	218.665	0	↓ MOL2 SDF SMILES Flexibase

54931022

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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)	DL
Ref Reference (pH 7)	-0.19	-1.04	-15.8	2	5	0	86	199.235	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.19	-0.88	-42.04	3	5	1	87	200.243	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.19	-0.93	-41.88	3	5	1	87	200.243	↓ MOL2 SDF SMILES Flexibase

54931111

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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)	0.18	-0.14	-15.63	1	5	0	72	213.262	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.18	-0.03	-40.56	2	5	1	73	214.27	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.18	0.02	-39.81	2	5	1	73	214.27	1	↓ MOL2 SDF SMILES Flexibase

54931195

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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)	0.56	0.67	-15.15	1	5	0	72	227.289	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.56	0.84	-39.33	2	5	1	73	228.297	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.56	0.78	-40.39	2	5	1	73	228.297	2	↓ MOL2 SDF SMILES Flexibase

54931276

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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)	1.06	1.44	-14.84	1	5	0	72	241.316	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.06	1.6	-39.57	2	5	1	73	242.324	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.06	1.55	-40.44	2	5	1	73	242.324	3	↓ MOL2 SDF SMILES Flexibase

54931306

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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)	-0.43	-1.22	-17.16	3	6	0	98	214.25	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.43	-1.11	-42.58	4	6	1	99	215.258	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 370681
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 = 370681 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=370681&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": "370681"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results