ZINC 12

User Information

Not Authenticated — sign in

Active cart: Temporary Cart (0 items)

Navigation

About
- ZINC
- BCIRC
- Irwin Lab
- Shoichet Lab
- UCSF
- Acknowledgements
- Facts
- Usage
Search
- By:
- Text
- Structure
- Properties
- Catalogs
- ZINC
- Targets
- Rings
- Combination
Subsets
- By:
- Catalog
- Property
- Target
- Ring
- Cart
Help
- Introduction
- FAQ
- Scripting/API
- Quick Search
- Problems
- Filtering
- History
Social
- ZINC Fans
- Decoy Club
- DOCK Fans
- Facebook
- Twitter
- Blog
- Linkedin
Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

2081390

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-{2-[(3-bromobenzyl)oxy]phenyl}-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-{2-[(3-bromobenzyl)oxy]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)	6.47	-4.47	-10.01	2	1	0	69	521.44	6	↓ MOL2 SDF SMILES Flexibase

2081391

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-{2-[(3-bromobenzyl)oxy]phenyl}-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-{2-[(3-bromobenzyl)oxy]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)	6.47	-4.46	-10.65	2	1	0	69	521.44	6	↓ MOL2 SDF SMILES Flexibase

2084912

Analogs

688762
688763

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[2-(benzyloxy)phenyl]-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-[2-(benzyloxy)phenyl]-3-(methy…

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)	5.31	-3.71	-10.09	1	6	0	69	428.517	5	↓ MOL2 SDF SMILES Flexibase

2084913

Analogs

688762
688763

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[2-(benzyloxy)phenyl]-3-(methylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-[2-(benzyloxy)phenyl]-3-(methy…

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)	5.31	-3.73	-10.07	1	6	0	69	428.517	5	↓ MOL2 SDF SMILES Flexibase

2085514

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[2-(benzyloxy)-5-bromophenyl]-3-(pentylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-[2-(benzyloxy)-5-bromophenyl]-…

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)	8.04	11.99	-9.57	1	6	0	69	563.521	9	↓ MOL2 SDF SMILES Flexibase

2085515

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[2-(benzyloxy)-5-bromophenyl]-3-(pentylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-[2-(benzyloxy)-5-bromophenyl]-…

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)	8.04	-4.14	-9.34	1	6	0	69	563.521	9	↓ MOL2 SDF SMILES Flexibase

2085615

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[2-(benzyloxy)phenyl]-3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-[2-(benzyloxy)phenyl]-3-(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)	6.75	-3.5	-9.45	1	6	0	69	470.598	8	↓ MOL2 SDF SMILES Flexibase

2085616

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[2-(benzyloxy)phenyl]-3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-[2-(benzyloxy)phenyl]-3-(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)	6.75	-3.5	-9.49	1	6	0	69	470.598	8	↓ MOL2 SDF SMILES Flexibase

2085786

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[2-(benzyloxy)phenyl]-3-(pentylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-[2-(benzyloxy)phenyl]-3-(penty…

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)	7.25	-3.36	-9.44	1	6	0	69	484.625	9	↓ MOL2 SDF SMILES Flexibase

2085787

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[2-(benzyloxy)phenyl]-3-(pentylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-[2-(benzyloxy)phenyl]-3-(penty…

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)	7.25	-3.38	-9.48	1	6	0	69	484.625	9	↓ MOL2 SDF SMILES Flexibase

2087046

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-acetyl-6-[2-(benzyloxy)-5-bromophenyl]-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 7-acetyl-6-[2-(benzyloxy)-5-brom…

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)	6.08	-1.44	-14.32	0	7	0	77	563.477	6	↓ MOL2 SDF SMILES Flexibase

2087047

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-acetyl-6-[2-(benzyloxy)-5-bromophenyl]-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 7-acetyl-6-[2-(benzyloxy)-5-brom…

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)	6.08	-1.34	-14.08	0	7	0	77	563.477	6	↓ MOL2 SDF SMILES Flexibase

2087125

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[2-(benzyloxy)-5-chlorophenyl]-10-bromo-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-[2-(benzyloxy)-5-chlorophenyl]…

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)	7.13	-4.62	-9.15	1	6	0	69	555.885	6	↓ MOL2 SDF SMILES Flexibase

2087126

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[2-(benzyloxy)-5-chlorophenyl]-10-bromo-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 6-[2-(benzyloxy)-5-chlorophenyl]…

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)	7.13	-4.62	-9.1	1	6	0	69	555.885	6	↓ MOL2 SDF SMILES Flexibase

2094631

Analogs

3460391
3460394

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(allylsulfanyl)-6-[2-(benzyloxy)-5-bromophenyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 3-(allylsulfanyl)-6-[2-(benzylox…

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)	6.74	-4.01	-9.64	1	6	0	69	533.451	7	↓ MOL2 SDF SMILES Flexibase

2094634

Analogs

3460391
3460394

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(allylsulfanyl)-6-[2-(benzyloxy)-5-bromophenyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 3-(allylsulfanyl)-6-[2-(benzylox…

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)	6.74	-4	-9.57	1	6	0	69	533.451	7	↓ MOL2 SDF SMILES Flexibase

2094636

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(allylsulfanyl)-6-[2-(benzyloxy)-5-chlorophenyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 3-(allylsulfanyl)-6-[2-(benzylox…

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)	6.61	-3.4	-9.82	1	6	0	69	489	7	↓ MOL2 SDF SMILES Flexibase

2094638

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(allylsulfanyl)-6-[2-(benzyloxy)-5-chlorophenyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 3-(allylsulfanyl)-6-[2-(benzylox…

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)	6.61	-3.39	-9.67	1	6	0	69	489	7	↓ MOL2 SDF SMILES Flexibase

2094695

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-acetyl-6-[2-(benzyloxy)-3-methoxyphenyl]-3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 7-acetyl-6-[2-(benzyloxy)-3-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)	6.17	0.69	-18.93	0	8	0	86	542.661	9	↓ MOL2 SDF SMILES Flexibase

2094697

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-acetyl-6-[2-(benzyloxy)-3-methoxyphenyl]-3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 7-acetyl-6-[2-(benzyloxy)-3-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)	6.17	0.58	-19.13	0	8	0	86	542.661	9	↓ MOL2 SDF SMILES Flexibase

2094764

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-acetyl-6-[2-(benzyloxy)-5-bromophenyl]-3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 7-acetyl-6-[2-(benzyloxy)-5-brom…

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)	7.14	-1.23	-13.94	0	7	0	77	591.531	8	↓ MOL2 SDF SMILES Flexibase

2094766

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-acetyl-6-[2-(benzyloxy)-5-bromophenyl]-3-(butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine 7-acetyl-6-[2-(benzyloxy)-5-brom…

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)	7.14	-1.13	-13.78	0	7	0	77	591.531	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 230462
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 = 230462 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=230462&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": "230462"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results