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

42435690

Analogs

42435691

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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)	3.24	9.84	-37.57	1	2	1	22	246.374	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	7.63	-6.76	0	2	0	20	245.366	3	↓ MOL2 SDF SMILES Flexibase

42435691

Analogs

42435690

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)	3.24	9.83	-36.31	1	2	1	22	246.374	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	7.64	-6.76	0	2	0	20	245.366	3	↓ MOL2 SDF SMILES Flexibase

42440324

Analogs

42440326

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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)	3.60	9.78	-40.45	1	2	1	22	311.243	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.60	7.59	-7.42	0	2	0	20	310.235	3	↓ MOL2 SDF SMILES Flexibase

42440326

Analogs

42440324

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

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)	3.60	9.79	-37.47	1	2	1	22	311.243	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.60	7.59	-5.39	0	2	0	20	310.235	3	↓ MOL2 SDF SMILES Flexibase

42440906

Analogs

42440908

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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)	3.58	7.48	-6.17	0	2	0	20	310.235	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.58	9.71	-36.05	1	2	1	22	311.243	3	↓ MOL2 SDF SMILES Flexibase

42440908

Analogs

42440906

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.58	7.54	-6.25	0	2	0	20	310.235	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.58	9.76	-35.76	1	2	1	22	311.243	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 617665
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 = 617665 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=617665&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": "617665"        

    });
</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