ZINC 12

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Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

48947549

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)	-0.28	2.49	-45.08	3	5	1	59	279.36	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.28	1.7	-6.73	2	5	0	57	278.352	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.28	4.54	-132.35	4	5	2	60	280.368	5	↓ MOL2 SDF SMILES Flexibase

48947550

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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)	-0.28	2.55	-44.65	3	5	1	59	279.36	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.28	1.76	-6.5	2	5	0	57	278.352	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.28	4.56	-130.29	4	5	2	60	280.368	5	↓ MOL2 SDF SMILES Flexibase

48953816

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)	0.10	3.59	-49.32	3	5	1	59	293.387	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.10	2.96	-6.08	2	5	0	57	292.379	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.10	5.49	-136.59	4	5	2	60	294.395	6	↓ MOL2 SDF SMILES Flexibase

48953818

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)	0.10	3.21	-44.47	3	5	1	59	293.387	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.10	2.58	-6.54	2	5	0	57	292.379	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.10	5.21	-129.89	4	5	2	60	294.395	6	↓ MOL2 SDF SMILES Flexibase

42251771

Analogs

42251775
42819863
42819867
42819871
42819875

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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)	1.42	3.92	-41.82	2	5	1	52	280.344	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	1.45	-8.35	1	5	0	51	279.336	5	↓ MOL2 SDF SMILES Flexibase

42251775

Analogs

42819863
42819867
42819871
42819875
44166256

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)	1.42	3.94	-41.05	2	5	1	52	280.344	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	1.51	-8.08	1	5	0	51	279.336	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 541592
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 = 541592 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=541592&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": "541592"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results