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

38741278

Analogs

38741280
38741292
38741295
38741298
38741300

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)	4.17	10.86	-48.03	1	9	-1	114	448.503	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.71	12.26	-16.27	2	9	0	111	449.511	4	↓ MOL2 SDF SMILES Flexibase

38741280

Analogs

38741292
38741295
38741298
38741300
38741278

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)	4.17	10.86	-48.04	1	9	-1	114	448.503	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.71	12.26	-16.3	2	9	0	111	449.511	4	↓ MOL2 SDF SMILES Flexibase

38741292

Analogs

38741295
38741298
38741300
38741278
38741280

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)	4.53	11.96	-48	1	9	-1	114	462.53	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.08	13.35	-16.38	2	9	0	111	463.538	4	↓ MOL2 SDF SMILES Flexibase

38741295

Analogs

38741298
38741300
38741278
38741280
38741292

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)	4.53	10.91	-51.75	1	9	-1	114	462.53	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.08	12.31	-15.73	2	9	0	111	463.538	4	↓ MOL2 SDF SMILES Flexibase

38741298

Analogs

38741300
38741278
38741280
38741292
38741295

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)	4.53	10.91	-51.91	1	9	-1	114	462.53	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.08	12.31	-15.7	2	9	0	111	463.538	4	↓ MOL2 SDF SMILES Flexibase

38741300

Analogs

38741278
38741280
38741292
38741295
38741298

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)	4.53	11.85	-48.02	1	9	-1	114	462.53	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.08	13.26	-16.38	2	9	0	111	463.538	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 601675
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 = 601675 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=601675&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": "601675"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results