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

41707926

Analogs

12373133
12373134

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)	1.93	9.72	-52.08	1	3	1	26	259.373	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	7.89	-9.66	0	3	0	25	258.365	2	↓ MOL2 SDF SMILES Flexibase

41707929

Analogs

12373133
12373134

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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)	1.93	9.24	-51.03	1	3	1	26	259.373	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	6.86	-11.09	0	3	0	25	258.365	2	↓ MOL2 SDF SMILES Flexibase

41707932

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)	1.71	9.38	-49.71	1	3	1	26	245.346	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	7	-10.86	0	3	0	25	244.338	2	↓ MOL2 SDF SMILES Flexibase

41707935

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)	1.71	9.33	-50.03	1	3	1	26	245.346	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	6.93	-10.4	0	3	0	25	244.338	2	↓ MOL2 SDF SMILES Flexibase

41707938

Analogs

12373134
12373133

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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)	2.82	10.42	-52.76	1	3	1	26	287.427	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.82	8.09	-9.35	0	3	0	25	286.419	2	↓ MOL2 SDF SMILES Flexibase

41707941

Analogs

12373134
12373133

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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)	2.82	10.17	-51.23	1	3	1	26	287.427	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.82	7.78	-10.5	0	3	0	25	286.419	2	↓ MOL2 SDF SMILES Flexibase

41707944

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)	2.60	10.31	-49.84	1	3	1	26	273.4	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	7.92	-10.27	0	3	0	25	272.392	2	↓ MOL2 SDF SMILES Flexibase

41707947

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)	2.60	10.26	-50.02	1	3	1	26	273.4	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	7.85	-9.8	0	3	0	25	272.392	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 571613
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 = 571613 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=571613&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": "571613"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results