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

19989081

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-phenethyl-2-(2,5,6-trimethyl-4-oxo-thieno[2,3-d]pyrimidin-3-yl)acetamide N-phenethyl-2-(2,5,6-trimethyl-4…

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)	2.41	9.07	-23.64	1	5	0	64	355.463	5	↓ MOL2 SDF SMILES Flexibase

13417247

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxo-ethyl]-5-methyl-4-oxo-thieno[5,4-d]pyrimidine-6-carboxyli 3-[2-[2-(4-methoxyphenyl)ethylam…

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)	1.97	7.3	-69.75	1	8	-1	113	400.436	7	↓ MOL2 SDF SMILES Flexibase

13417393

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-4-oxo-3-[2-oxo-2-(phenethylamino)ethyl]thieno[5,4-d]pyrimidine-6-carboxylic 5-methyl-4-oxo-3-[2-oxo-2-(phene…

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)	1.91	8	-68.09	1	7	-1	104	370.41	6	↓ MOL2 SDF SMILES Flexibase

13417409

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxo-ethyl]-5-methyl-4-oxo-thieno[5,4-d]pyrimidine-6-carbo 3-[2-[2-(3,4-dimethoxyphenyl)eth…

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)	1.56	7.2	-72.46	1	9	-1	123	430.462	8	↓ MOL2 SDF SMILES Flexibase

13417601

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[2-(4-chlorophenyl)ethylamino]-2-oxo-ethyl]-5-methyl-4-oxo-thieno[5,4-d]pyrimidine-6-carboxylic 3-[2-[2-(4-chlorophenyl)ethylami…

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)	2.59	8.52	-68.84	1	7	-1	104	404.855	6	↓ MOL2 SDF SMILES Flexibase

13417618

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxo-ethyl]-5-methyl-4-oxo-thieno[5,4-d]pyrimidine-6-carbox 3-[2-[2-(2,4-dichlorophenyl)ethy…

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)	3.19	8.88	-69.85	1	7	-1	104	439.3	6	↓ MOL2 SDF SMILES Flexibase

13417687

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxo-ethyl]-5-methyl-4-oxo-thieno[5,4-d]pyrimidine-6-carbox 3-[2-[2-(3,4-diethoxyphenyl)ethy…

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)	2.31	9.04	-72.27	1	9	-1	123	458.516	10	↓ MOL2 SDF SMILES Flexibase

13417905

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[[(2R)-2-(2,4-dichlorophenyl)pentyl]amino]-2-oxo-ethyl]-5-methyl-4-oxo-thieno[5,4-d]pyrimidine- 3-[2-[[(2R)-2-(2,4-dichloropheny…

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)	4.42	10.95	-67.24	1	7	-1	104	481.381	8	↓ MOL2 SDF SMILES Flexibase

13417907

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[[(2S)-2-(2,4-dichlorophenyl)pentyl]amino]-2-oxo-ethyl]-5-methyl-4-oxo-thieno[5,4-d]pyrimidine- 3-[2-[[(2S)-2-(2,4-dichloropheny…

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)	4.42	10.96	-65.53	1	7	-1	104	481.381	8	↓ MOL2 SDF SMILES Flexibase

13418176

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[[(1R)-1-benzyl-2-oxo-propyl]amino]-2-oxo-ethyl]-5-methyl-4-oxo-thieno[5,4-d]pyrimidine-6-carbo 3-[2-[[(1R)-1-benzyl-2-oxo-propy…

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)	1.44	8.99	-67.16	1	8	-1	121	412.447	7	↓ MOL2 SDF SMILES Flexibase

13418178

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[[(1S)-1-benzyl-2-oxo-propyl]amino]-2-oxo-ethyl]-5-methyl-4-oxo-thieno[5,4-d]pyrimidine-6-carbo 3-[2-[[(1S)-1-benzyl-2-oxo-propy…

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)	1.44	9	-70.75	1	8	-1	121	412.447	7	↓ MOL2 SDF SMILES Flexibase

13418267

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-4-oxo-3-[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl]thieno[5,4-d]pyrimidine-6-carboxylic 5-methyl-4-oxo-3-[2-oxo-2-[[(2R)…

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)	2.71	8.58	-67.62	1	7	-1	104	384.437	6	↓ MOL2 SDF SMILES Flexibase

13418268

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-4-oxo-3-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]thieno[5,4-d]pyrimidine-6-carboxylic 5-methyl-4-oxo-3-[2-oxo-2-[[(2S)…

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)	2.71	8.58	-67.73	1	7	-1	104	384.437	6	↓ MOL2 SDF SMILES Flexibase

13418315

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[2-[2-(difluoromethoxy)phenyl]ethylamino]-2-oxo-ethyl]-5-methyl-4-oxo-thieno[5,4-d]pyrimidine-6 3-[2-[2-[2-(difluoromethoxy)phen…

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)	2.48	7.64	-70.87	1	8	-1	113	436.416	8	↓ MOL2 SDF SMILES Flexibase

13418389

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-3-[2-[2-(o-tolyl)ethylamino]-2-oxo-ethyl]-4-oxo-thieno[5,4-d]pyrimidine-6-carboxylic 5-methyl-3-[2-[2-(o-tolyl)ethyla…

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)	2.31	8.46	-68.23	1	7	-1	104	384.437	6	↓ MOL2 SDF SMILES Flexibase

13418390

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[2-(3-chlorophenyl)ethylamino]-2-oxo-ethyl]-5-methyl-4-oxo-thieno[5,4-d]pyrimidine-6-carboxylic 3-[2-[2-(3-chlorophenyl)ethylami…

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)	2.56	8.51	-68.2	1	7	-1	104	404.855	6	↓ MOL2 SDF SMILES Flexibase

13418394

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[2-(4-isopropylphenyl)ethylamino]-2-oxo-ethyl]-5-methyl-4-oxo-thieno[5,4-d]pyrimidine-6-carboxy 3-[2-[2-(4-isopropylphenyl)ethyl…

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)	3.42	9.93	-67.99	1	7	-1	104	412.491	7	↓ MOL2 SDF SMILES Flexibase

13418404

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxo-ethyl]-5-methyl-4-oxo-thieno[5,4-d]pyrimidine-6 3-[2-[2-[4-(difluoromethoxy)phen…

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	7.58	-72.2	1	8	-1	113	436.416	8	↓ MOL2 SDF SMILES Flexibase

13418468

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1R)-2-[2-(4-methoxyphenyl)ethylamino]-1-methyl-2-oxo-ethyl]-5-methyl-4-oxo-thieno[5,4-d]pyrimidi 3-[(1R)-2-[2-(4-methoxyphenyl)et…

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)	2.33	7.17	-61.92	1	8	-1	113	414.463	7	↓ MOL2 SDF SMILES Flexibase

13418469

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1S)-2-[2-(4-methoxyphenyl)ethylamino]-1-methyl-2-oxo-ethyl]-5-methyl-4-oxo-thieno[5,4-d]pyrimidi 3-[(1S)-2-[2-(4-methoxyphenyl)et…

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)	2.33	7.18	-62.16	1	8	-1	113	414.463	7	↓ MOL2 SDF SMILES Flexibase

57953902

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(6-ethyl-4-oxo-thieno[2,3-d]pyrimidin-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide 2-(6-ethyl-4-oxo-thieno[2,3-d]py…

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)	2.57	8.59	-23.34	1	6	0	73	371.462	7	↓ MOL2 SDF SMILES Flexibase

57953986

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(6-ethyl-4-oxo-thieno[2,3-d]pyrimidin-3-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide 2-(6-ethyl-4-oxo-thieno[2,3-d]py…

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)	2.68	9.36	-23.1	1	5	0	64	359.426	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 28147
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 = 28147 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=28147&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": "28147"        

    });
</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