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

12403709

Analogs

6380445
11613930

Draw Identity 99% 90% 80% 70%

Notice: Undefined index: field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 244

Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245

Popular Name:

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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)	3.99	0.75	-40.96	0	6	-1	105	326.357	3	↓ MOL2 SDF SMILES Flexibase

12403730

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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)	3.90	3.21	-13.31	3	4	0	76	379.279	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.90	4.41	-10.3	3	4	0	76	379.279	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.90	5.18	-48.83	2	4	-1	79	378.271	3	↓ MOL2 SDF SMILES Flexibase

12403731

Analogs

8576602

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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)	3.05	5.27	-43.34	2	7	-1	124	344.372	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	4.49	-12.44	3	7	0	122	345.38	4	↓ MOL2 SDF SMILES Flexibase

2079926

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)	4.76	11.19	-10.88	0	3	0	45	322.433	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.76	9.97	-9.63	0	3	0	45	322.433	5	↓ MOL2 SDF SMILES Flexibase

2079968

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.33	12.91	-11.07	0	4	49	381.545	7	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	5.33	11.7	-9.93	0	4	49	381.545	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.33	12.99	-49.26	1	4	50	382.553	7	↓ MOL2 SDF SMILES Flexibase

2092210

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)	5.43	1.37	-10.84	0	3	0	39	406.382	7	↓ MOL2 SDF SMILES Flexibase

2799445

Analogs

3147248
792682
910319

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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)	4.37	11.2	-18.02	0	6	0	81	412.511	9	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.37	12	-17.68	0	6	0	81	412.511	9	↓ MOL2 SDF SMILES Flexibase

15938608

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)	4.29	6.81	-10.32	1	4	0	66	346.839	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.29	7.93	-40.71	0	4	-1	68	345.831	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.29	8.9	-50.21	0	4	-1	68	345.831	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 101994
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 = 101994 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=101994&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": "101994"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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