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

53312335

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

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)	-1.75	-2.01	-114.47	10	10	2	166	425.53	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.75	-2.31	-53.93	9	10	1	165	424.522	10	↓ MOL2 SDF SMILES Flexibase

53312337

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

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)	-1.75	-2.72	-113.12	10	10	2	166	425.53	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.75	-3.02	-52.79	9	10	1	165	424.522	10	↓ MOL2 SDF SMILES Flexibase

53312341

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

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)	-1.75	-2.13	-115.31	10	10	2	166	425.53	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.75	-2.4	-55.46	9	10	1	165	424.522	10	↓ MOL2 SDF SMILES Flexibase

53312344

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

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)	-1.75	-3.25	-113.92	10	10	2	166	425.53	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.75	-3.55	-54.59	9	10	1	165	424.522	10	↓ MOL2 SDF SMILES Flexibase

53312486

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

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)	-0.76	-0.91	-40.65	6	7	1	110	296.347	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.76	-1.29	-9.2	5	7	0	108	295.339	4	↓ MOL2 SDF SMILES Flexibase

53312489

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

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)	-0.76	-1.56	-50.3	6	7	1	110	296.347	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.76	-1.94	-8.04	5	7	0	108	295.339	4	↓ MOL2 SDF SMILES Flexibase

53312492

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

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)	-0.76	-1.45	-50.63	6	7	1	110	296.347	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.76	-1.83	-11.9	5	7	0	108	295.339	4	↓ MOL2 SDF SMILES Flexibase

53312495

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

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)	-0.76	-2.03	-48.3	6	7	1	110	296.347	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.76	-2.42	-10.4	5	7	0	108	295.339	4	↓ MOL2 SDF SMILES Flexibase

53312807

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

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)	5.02	7.98	-11.98	4	8	0	111	477.646	15	↓ MOL2 SDF SMILES Flexibase

53312810

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

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)	5.02	7.27	-13.19	4	8	0	111	477.646	15	↓ MOL2 SDF SMILES Flexibase

53312815

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

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)	5.02	7.48	-12.1	4	8	0	111	477.646	15	↓ MOL2 SDF SMILES Flexibase

53312817

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

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)	5.02	6.74	-13.09	4	8	0	111	477.646	15	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 39874
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 = 39874 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=39874&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": "39874"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results