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

1784980

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-tert-butyl-3-(4-chlorobenzyl)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-4-one (7S)-7-tert-butyl-3-(4-chloroben…

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	1.13	-6.1	0	4	0	47	387.936	3	↓ MOL2 SDF SMILES Flexibase

1784981

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-tert-butyl-3-(4-chlorobenzyl)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-4-one (7R)-7-tert-butyl-3-(4-chloroben…

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	1.13	-6.15	0	4	0	47	387.936	3	↓ MOL2 SDF SMILES Flexibase

1784982

Analogs

1944957
1944958
1945010
1945015
1945024

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-tert-butyl-3-(2-chlorobenzyl)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-4-one (7S)-7-tert-butyl-3-(2-chloroben…

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)	5.87	1.06	-6.77	0	4	0	47	387.936	3	↓ MOL2 SDF SMILES Flexibase

1784983

Analogs

1944957
1944958
1945010
1945015
1945024

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-tert-butyl-3-(2-chlorobenzyl)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-4-one (7R)-7-tert-butyl-3-(2-chloroben…

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)	5.87	1.02	-6.51	0	4	0	47	387.936	3	↓ MOL2 SDF SMILES Flexibase

1784986

Analogs

1944957
1944958
1944963
1944964
1944975

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-tert-butyl-3-(2,6-dichlorobenzyl)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-4-one (7S)-7-tert-butyl-3-(2,6-dichlor…

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)	6.50	0.98	-6.41	0	4	0	47	422.381	3	↓ MOL2 SDF SMILES Flexibase

1784987

Analogs

1944957
1944958
1944963
1944964
1944975

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-tert-butyl-3-(2,6-dichlorobenzyl)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-4-one (7R)-7-tert-butyl-3-(2,6-dichlor…

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)	6.50	0.99	-6.44	0	4	0	47	422.381	3	↓ MOL2 SDF SMILES Flexibase

1784991

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-3-(4-bromobenzyl)-7-tert-butyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-4-one (7S)-3-(4-bromobenzyl)-7-tert-bu…

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)	6.05	0.51	-6.11	0	4	0	47	432.387	3	↓ MOL2 SDF SMILES Flexibase

1784992

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-3-(4-bromobenzyl)-7-tert-butyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-4-one (7R)-3-(4-bromobenzyl)-7-tert-bu…

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)	6.05	0.52	-6.14	0	4	0	47	432.387	3	↓ MOL2 SDF SMILES Flexibase

1784994

Analogs

1945014

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-tert-butyl-3-(3-chlorobenzyl)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-4-one (7S)-7-tert-butyl-3-(3-chloroben…

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	1.16	-7.59	0	4	0	47	387.936	3	↓ MOL2 SDF SMILES Flexibase

1784995

Analogs

1945014

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-tert-butyl-3-(3-chlorobenzyl)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-4-one (7R)-7-tert-butyl-3-(3-chloroben…

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	1.13	-7.29	0	4	0	47	387.936	3	↓ MOL2 SDF SMILES Flexibase

1784996

Analogs

1944957
1944958
1944963
1944964
1944975

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-tert-butyl-3-(2,4-dichlorobenzyl)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-4-one (7S)-7-tert-butyl-3-(2,4-dichlor…

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)	6.53	0.92	-5.65	0	4	0	47	422.381	3	↓ MOL2 SDF SMILES Flexibase

1784997

Analogs

1944957
1944958
1944963
1944964
1944975

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-tert-butyl-3-(2,4-dichlorobenzyl)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-4-one (7R)-7-tert-butyl-3-(2,4-dichlor…

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)	6.53	0.89	-5.46	0	4	0	47	422.381	3	↓ MOL2 SDF SMILES Flexibase

1785000

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-tert-butyl-3-(2-chloro-6-fluoro-benzyl)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-4-one (7S)-7-tert-butyl-3-(2-chloro-6-…

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)	5.99	1.86	-7.04	0	4	0	47	405.926	3	↓ MOL2 SDF SMILES Flexibase

1785001

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-tert-butyl-3-(2-chloro-6-fluoro-benzyl)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-4-one (7R)-7-tert-butyl-3-(2-chloro-6-…

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)	5.99	1.74	-8.62	0	4	0	47	405.926	3	↓ MOL2 SDF SMILES Flexibase

1785002

Analogs

1944973
1944974
1945014

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-tert-butyl-3-(3,4-dichlorobenzyl)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-4-one (7S)-7-tert-butyl-3-(3,4-dichlor…

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)	6.53	1.03	-7.44	0	4	0	47	422.381	3	↓ MOL2 SDF SMILES Flexibase

1785003

Analogs

1944973
1944974
1945014

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-tert-butyl-3-(3,4-dichlorobenzyl)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-4-one (7R)-7-tert-butyl-3-(3,4-dichlor…

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)	6.53	1	-7.22	0	4	0	47	422.381	3	↓ MOL2 SDF SMILES Flexibase

1785005

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-3-(3-bromobenzyl)-7-tert-butyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-4-one (7S)-3-(3-bromobenzyl)-7-tert-bu…

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)	6.03	0.55	-7.54	0	4	0	47	432.387	3	↓ MOL2 SDF SMILES Flexibase

1785006

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-3-(3-bromobenzyl)-7-tert-butyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-4-one (7R)-3-(3-bromobenzyl)-7-tert-bu…

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)	6.03	0.52	-7.25	0	4	0	47	432.387	3	↓ MOL2 SDF SMILES Flexibase

1785008

Analogs

1944991
1944992
1945024

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-tert-butyl-3-(2,3,6-trichlorobenzyl)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-4-one (7S)-7-tert-butyl-3-(2,3,6-trich…

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	0.89	-6.48	0	4	0	47	456.826	3	↓ MOL2 SDF SMILES Flexibase

1785011

Analogs

1944991
1944992
1945024

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-tert-butyl-3-(2,3,6-trichlorobenzyl)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-4-one (7R)-7-tert-butyl-3-(2,3,6-trich…

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	0.85	-6.26	0	4	0	47	456.826	3	↓ MOL2 SDF SMILES Flexibase

1785013

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(7S)-7-tert-butyl-4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-3-yl]methyl]benzoic-acid 4-[[(7S)-7-tert-butyl-4-keto-5,6…

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)	6.15	2.63	-9.16	0	6	0	74	439.581	6	↓ MOL2 SDF SMILES Flexibase

1785014

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(7R)-7-tert-butyl-4-keto-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]triazin-3-yl]methyl]benzoic-acid 4-[[(7R)-7-tert-butyl-4-keto-5,6…

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)	6.15	2.63	-9.13	0	6	0	74	439.581	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 36237
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 = 36237 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=36237&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": "36237"        

    });
</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