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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

59110409

Zinc Item 59110409

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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)	5.69	9.62	-12.16	1	6	0	77	440.584	6	↓ MOL2 SDF SMILES Flexibase

59110411

Zinc Item 59110411

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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)	5.90	9.27	-11.46	1	6	0	77	461.002	6	↓ MOL2 SDF SMILES Flexibase

59110412

Zinc Item 59110412

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-2-amino-1-phenyl-ethyl]-trimethyl-BLAHone [(1S)-2-amino-1-phenyl-ethyl]-tr…

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)	3.23	6.76	-54.66	3	4	1	66	327.448	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.23	6.15	-9.61	2	4	0	65	326.44	3	↓ MOL2 SDF SMILES Flexibase

59110414

Zinc Item 59110414

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-1-(4-chlorophenyl)-2-nitro-ethyl]-trimethyl-BLAHone [(1S)-1-(4-chlorophenyl)-2-nitro…

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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)	4.88	9.74	-11.59	0	6	0	84	390.867	4	↓ MOL2 SDF SMILES Flexibase

59110655

Zinc Item 59110655

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-1-(2-methoxyphenyl)-2-nitro-ethyl]-trimethyl-BLAHone [(1S)-1-(2-methoxyphenyl)-2-nitr…

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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)	3.74	8.6	-11.86	0	7	0	94	386.448	5	↓ MOL2 SDF SMILES Flexibase

59110656

Zinc Item 59110656

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-1-(3-chlorophenyl)-2-nitro-ethyl]-trimethyl-BLAHone [(1S)-1-(3-chlorophenyl)-2-nitro…

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)	4.86	10.09	-10.87	0	6	0	84	390.867	4	↓ MOL2 SDF SMILES Flexibase

59110657

Zinc Item 59110657

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: trimethyl-[(1S)-2-nitro-1-phenyl-ethyl]BLAHone trimethyl-[(1S)-2-nitro-1-phenyl…

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)	4.21	9.65	-11.24	0	6	0	84	356.422	4	↓ MOL2 SDF SMILES Flexibase

59110658

Zinc Item 59110658

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-1-(2-methoxyphenyl)-2-nitro-ethyl]-trimethyl-BLAHone [(1S)-1-(2-methoxyphenyl)-2-nitr…

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)	3.74	9.03	-12.11	0	7	0	94	386.448	5	↓ MOL2 SDF SMILES Flexibase

59110659

Zinc Item 59110659

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: trimethyl-[(1S)-2-nitro-1-(o-tolyl)ethyl]BLAHone trimethyl-[(1S)-2-nitro-1-(o-tol…

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)	4.13	9.9	-10.65	0	6	0	84	370.449	4	↓ MOL2 SDF SMILES Flexibase

59110661

Zinc Item 59110661

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-2,2-dimethyl-1-(nitromethyl)propyl]-trimethyl-BLAHone [(1R)-2,2-dimethyl-1-(nitromethy…

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)	4.21	8.83	-7.17	0	6	0	84	336.432	4	↓ MOL2 SDF SMILES Flexibase

59110854

Zinc Item 59110854

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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)	5.40	8.86	-10.68	1	6	0	77	461.002	6	↓ MOL2 SDF SMILES Flexibase

59110855

Zinc Item 59110855

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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)	5.34	9.52	-13.09	1	7	0	80	469.626	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.34	10.32	-25.4	2	7	0	81	470.634	7	↓ MOL2 SDF SMILES Flexibase

59110856

Zinc Item 59110856

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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)	5.17	9.45	-12.52	1	6	0	77	440.584	6	↓ MOL2 SDF SMILES Flexibase

59110857

Zinc Item 59110857

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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)	5.92	9.31	-12.34	1	6	0	77	461.002	6	↓ MOL2 SDF SMILES Flexibase

59110858

Zinc Item 59110858

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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)	5.40	9.25	-10.88	1	6	0	77	461.002	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 194440
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 = 194440 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=194440&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": "194440"        

    });
</script>