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

56871260

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)	2.67	7.51	-17.96	3	10	0	118	575.71	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	7.6	-52.59	2	10	-1	121	574.702	5	↓ MOL2 SDF SMILES Flexibase

56871261

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)	2.67	6.89	-16.95	3	10	0	118	575.71	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	6.98	-55.56	2	10	-1	121	574.702	5	↓ MOL2 SDF SMILES Flexibase

56871262

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)	2.67	6.88	-14.96	3	10	0	118	575.71	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	8.39	-46.63	2	10	-1	121	574.702	5	↓ MOL2 SDF SMILES Flexibase

56871263

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)	2.67	7.23	-18.47	3	10	0	118	575.71	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	7.71	-52.84	2	10	-1	121	574.702	5	↓ MOL2 SDF SMILES Flexibase

56871297

Analogs

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Popular Name: ergocornine ergocornine

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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)	2.14	6.29	-16.83	3	10	0	118	561.683	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.14	6.93	-49.97	2	10	-1	121	560.675	4	↓ MOL2 SDF SMILES Flexibase

56871298

Analogs

22038461

Draw Identity 99% 90% 80% 70%

Popular Name: ergosine ergosine

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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	5.23	-17.86	3	10	0	118	547.656	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	6.03	-50.37	2	10	-1	121	546.648	4	↓ MOL2 SDF SMILES Flexibase

65731196

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)	2.64	6.65	-15.73	3	10	0	118	575.71	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	6.8	-48.36	2	10	-1	121	574.702	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.64	8.85	-50.47	4	10	1	119	576.718	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 169577
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 = 169577 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=169577&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": "169577"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results