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Quick Search ZINC ID or SMILES

Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

60023070

Zinc Item 60023070

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)	2.46	8.09	-16.55	2	7	0	99	382.416	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	8.33	-50.56	3	7	1	101	383.424	8	↓ MOL2 SDF SMILES Flexibase

60023071

Zinc Item 60023071

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)	2.46	8.15	-16.19	2	7	0	99	382.416	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	8.39	-49.34	3	7	1	101	383.424	8	↓ MOL2 SDF SMILES Flexibase

60023072

Zinc Item 60023072

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)	2.46	8.19	-14.14	2	7	0	99	382.416	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	8.43	-50.89	3	7	1	101	383.424	8	↓ MOL2 SDF SMILES Flexibase

60023073

Zinc Item 60023073

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)	2.46	8.05	-13.73	2	7	0	99	382.416	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	8.3	-52.64	3	7	1	101	383.424	8	↓ MOL2 SDF SMILES Flexibase

60023111

Zinc Item 60023111

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-methoxyphenyl)methyl (4-methoxyphenyl)methyl

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)	2.52	6.03	-50.32	3	7	1	93	385.44	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.52	5.68	-10.34	2	7	0	91	384.432	8	↓ MOL2 SDF SMILES Flexibase

60023112

Zinc Item 60023112

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-methoxyphenyl)methyl (4-methoxyphenyl)methyl

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)	2.52	6.02	-51.44	3	7	1	93	385.44	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.52	5.68	-11.61	2	7	0	91	384.432	8	↓ MOL2 SDF SMILES Flexibase

60023113

Zinc Item 60023113

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-methoxyphenyl)methyl (4-methoxyphenyl)methyl

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)	2.52	6.02	-51.42	3	7	1	93	385.44	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.52	5.66	-10.09	2	7	0	91	384.432	8	↓ MOL2 SDF SMILES Flexibase

60023114

Zinc Item 60023114

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-methoxyphenyl)methyl (4-methoxyphenyl)methyl

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)	2.52	6.03	-50.61	3	7	1	93	385.44	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.52	5.68	-11.91	2	7	0	91	384.432	8	↓ MOL2 SDF SMILES Flexibase

60023199

Zinc Item 60023199

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)	2.54	7.75	-8.11	2	5	0	73	356.447	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	8.17	-44.63	3	5	1	74	357.455	7	↓ MOL2 SDF SMILES Flexibase

60023200

Zinc Item 60023200

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)	2.54	7.76	-10.2	2	5	0	73	356.447	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	8.16	-47.56	3	5	1	74	357.455	7	↓ MOL2 SDF SMILES Flexibase

60023201

Zinc Item 60023201

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)	2.54	7.74	-9.02	2	5	0	73	356.447	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	8.16	-47.56	3	5	1	74	357.455	7	↓ MOL2 SDF SMILES Flexibase

60023202

Zinc Item 60023202

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)	2.54	7.76	-9.6	2	5	0	73	356.447	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	8.16	-44.63	3	5	1	74	357.455	7	↓ MOL2 SDF SMILES Flexibase

60023216

Zinc Item 60023216

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)	1.47	7.54	-14.23	2	7	0	99	368.389	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	7.98	-55.33	3	7	1	101	369.397	8	↓ MOL2 SDF SMILES Flexibase

60023217

Zinc Item 60023217

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)	1.47	7.34	-13.8	2	7	0	99	368.389	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	7.79	-56.07	3	7	1	101	369.397	8	↓ MOL2 SDF SMILES Flexibase

60023218

Zinc Item 60023218

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)	1.47	7.38	-16.1	2	7	0	99	368.389	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	7.82	-54.42	3	7	1	101	369.397	8	↓ MOL2 SDF SMILES Flexibase

60023219

Zinc Item 60023219

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)	1.47	7.54	-16.58	2	7	0	99	368.389	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	7.95	-54.15	3	7	1	101	369.397	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 197491
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 = 197491 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=197491&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": "197491"        

    });
</script>