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

36875047

Analogs

23066734

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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)	1.85	8.91	-32.57	3	2	1	30	269.412	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	9.3	-131.92	4	2	2	32	270.42	3	↓ MOL2 SDF SMILES Flexibase

36875048

Analogs

23066734

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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)	1.85	9.31	-33.01	3	2	1	30	269.412	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	9.06	-126.44	4	2	2	32	270.42	3	↓ MOL2 SDF SMILES Flexibase

36879199

Analogs

23066734
19821174
19821176

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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)	1.77	9.06	-37.98	3	2	1	30	269.412	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	9.38	-136.27	4	2	2	32	270.42	3	↓ MOL2 SDF SMILES Flexibase

36879201

Analogs

23066734
19821174
19821176

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)	1.77	9.08	-37.77	3	2	1	30	269.412	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	9.41	-136.2	4	2	2	32	270.42	3	↓ MOL2 SDF SMILES Flexibase

37083164

Analogs

23066734

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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)	2.39	9.55	-36.05	3	2	1	30	283.439	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	9.88	-134.25	4	2	2	32	284.447	4	↓ MOL2 SDF SMILES Flexibase

37083165

Analogs

23066734

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)	2.39	9.67	-36.56	3	2	1	30	283.439	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	9.98	-134.2	4	2	2	32	284.447	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 120158
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 = 120158 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=120158&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": "120158"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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