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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

13675327

Zinc Item 13675327

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-6-ethyl-6-[4-(phenoxymethyl)phenyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6S)-6-ethyl-6-[4-(phenoxymethyl…

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-1-O	Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other	Other	83	0.32	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607	Z50607	Human Immunodeficiency Virus 1	2	0.39	Functional ≤ 10μM

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)	6.22	14.11	-12.81	0	4	0	40	409.485	5	↓ MOL2 SDF SMILES Flexibase

13675329

Zinc Item 13675329

Analogs

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Popular Name: (6R)-6-ethyl-6-[4-(phenoxymethyl)phenyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6R)-6-ethyl-6-[4-(phenoxymethyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-1-O	Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other	Other	83	0.32	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607	Z50607	Human Immunodeficiency Virus 1	2	0.39	Functional ≤ 10μM

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)	6.22	13.97	-12.26	0	4	0	40	409.485	5	↓ MOL2 SDF SMILES Flexibase

13675335

Zinc Item 13675335

Analogs

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Popular Name: (6S)-6-[4-[(2-chlorophenoxy)methyl]phenyl]-6-ethyl-pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6S)-6-[4-[(2-chlorophenoxy)meth…

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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)	6.85	14.67	-14.36	0	4	0	40	443.93	5	↓ MOL2 SDF SMILES Flexibase

13675337

Zinc Item 13675337

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-[4-[(2-chlorophenoxy)methyl]phenyl]-6-ethyl-pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6R)-6-[4-[(2-chlorophenoxy)meth…

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)	6.85	14.53	-13.23	0	4	0	40	443.93	5	↓ MOL2 SDF SMILES Flexibase

13675339

Zinc Item 13675339

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-6-[4-[(3-chlorophenoxy)methyl]phenyl]-6-ethyl-pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6S)-6-[4-[(3-chlorophenoxy)meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-1-O	Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other	Other	8	0.35	Functional ≤ 10μM
Z50607-1-O	Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other	Other	44	0.32	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607	Z50607	Human Immunodeficiency Virus 1	150	0.30	Functional ≤ 10μM

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)	6.87	14.65	-12.36	0	4	0	40	443.93	5	↓ MOL2 SDF SMILES Flexibase

13675341

Zinc Item 13675341

Analogs

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Popular Name: (6R)-6-[4-[(3-chlorophenoxy)methyl]phenyl]-6-ethyl-pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6R)-6-[4-[(3-chlorophenoxy)meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-1-O	Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other	Other	8	0.35	Functional ≤ 10μM
Z50607-1-O	Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other	Other	4700	0.23	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607	Z50607	Human Immunodeficiency Virus 1	150	0.30	Functional ≤ 10μM

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)	6.87	14.5	-11.92	0	4	0	40	443.93	5	↓ MOL2 SDF SMILES Flexibase

13675343

Zinc Item 13675343

Analogs

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Popular Name: (6S)-6-[4-[(2-acetylphenoxy)methyl]phenyl]-6-ethyl-pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6S)-6-[4-[(2-acetylphenoxy)meth…

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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)	6.07	15.86	-19.7	0	5	0	58	451.522	6	↓ MOL2 SDF SMILES Flexibase

13675345

Zinc Item 13675345

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-[4-[(2-acetylphenoxy)methyl]phenyl]-6-ethyl-pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6R)-6-[4-[(2-acetylphenoxy)meth…

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)	6.07	15.65	-18.89	0	5	0	58	451.522	6	↓ MOL2 SDF SMILES Flexibase

66123053

Zinc Item 66123053

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-6-[4-[(2-chloro-4-iodo-phenoxy)methyl]phenyl]-6-ethyl-pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6S)-6-[4-[(2-chloro-4-iodo-phen…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADK-1-E	Adenosine Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1200	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ADK_HUMAN	P55263	Adenosine Kinase, Human	1200	0.25	Binding ≤ 10μM

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)	7.91	15.76	-13.49	0	4	0	40	569.826	5	↓ MOL2 SDF SMILES Flexibase

66123054

Zinc Item 66123054

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-[4-[(2-chloro-4-iodo-phenoxy)methyl]phenyl]-6-ethyl-pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6R)-6-[4-[(2-chloro-4-iodo-phen…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADK-1-E	Adenosine Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1200	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ADK_HUMAN	P55263	Adenosine Kinase, Human	1200	0.25	Binding ≤ 10μM

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)	7.91	15.62	-13.75	0	4	0	40	569.826	5	↓ MOL2 SDF SMILES Flexibase

66123056

Zinc Item 66123056

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-6-ethyl-6-[4-[[3-(2-hydroxyethyl)phenoxy]methyl]phenyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6S)-6-ethyl-6-[4-[[3-(2-hydroxy…

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADK-1-E	Adenosine Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	8000	0.21	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ADK_HUMAN	P55263	Adenosine Kinase, Human	8000	0.21	Binding ≤ 10μM

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)	5.74	12.22	-14.53	1	5	0	61	453.538	7	↓ MOL2 SDF SMILES Flexibase

66123057

Zinc Item 66123057

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-ethyl-6-[4-[[3-(2-hydroxyethyl)phenoxy]methyl]phenyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one (6R)-6-ethyl-6-[4-[[3-(2-hydroxy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADK-1-E	Adenosine Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	8000	0.21	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ADK_HUMAN	P55263	Adenosine Kinase, Human	8000	0.21	Binding ≤ 10μM

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)	5.74	12.07	-15.1	1	5	0	61	453.538	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 222765
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 = 222765 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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    window.zinc.embed('zinc-link', {
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