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

37079890

Analogs

23066422
23071366

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)	0.48	4.21	-113.5	4	4	2	51	242.363	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.48	3.97	-30.17	3	4	1	49	241.355	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.48	2.27	-40.05	3	4	1	49	241.355	3	↓ MOL2 SDF SMILES Flexibase

37079891

Analogs

23066422
23071366

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)	0.48	3.97	-111.91	4	4	2	51	242.363	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.48	3.66	-29.63	3	4	1	49	241.355	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.48	2.31	-39.59	3	4	1	49	241.355	3	↓ MOL2 SDF SMILES Flexibase

37080993

Analogs

23066422
23071366

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)	0.11	3.76	-111.32	4	4	2	51	228.336	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.11	3.51	-30.96	3	4	1	49	227.328	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.11	1.77	-38.1	3	4	1	49	227.328	2	↓ MOL2 SDF SMILES Flexibase

37080994

Analogs

43968095
43968155
43968156
43982671
43982675

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)	0.11	3.31	-112.62	4	4	2	51	228.336	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.11	3.01	-29.48	3	4	1	49	227.328	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.11	1.33	-39.69	3	4	1	49	227.328	2	↓ MOL2 SDF SMILES Flexibase

37097194

Analogs

43969757
43969759
43969761
43969763
43969980

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)	0.99	4.96	-114.29	4	4	2	51	256.39	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.99	3	-40.45	3	4	1	49	255.382	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.99	4.73	-29.55	3	4	1	49	255.382	4	↓ MOL2 SDF SMILES Flexibase

37097195

Analogs

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)	0.99	4.55	-115.23	4	4	2	51	256.39	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.99	2.81	-40.97	3	4	1	49	255.382	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.99	4.25	-28.67	3	4	1	49	255.382	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 137977
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 = 137977 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=137977&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": "137977"        

    });
</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