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

20120779

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-ethoxy-3-[[[1-(2-furylmethyl)tetrazol-5-yl]methyl-phenethyl-amino]methyl]-1H-quinolin-2-one 6-ethoxy-3-[[[1-(2-furylmethyl)t…

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)	2.84	9.33	-19.63	1	9	0	102	484.56	11	↓ MOL2 SDF SMILES Flexibase

1373159

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-ethyl-3-[[[1-(2-furfuryl)tetrazol-5-yl]methyl-phenethyl-amino]methyl]carbostyril 6-ethyl-3-[[[1-(2-furfuryl)tetra…

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)	3.32	10.51	-19.11	1	8	0	93	468.561	10	↓ MOL2 SDF SMILES Flexibase

1373161

Analogs

13033015

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[1-(2-furfuryl)tetrazol-5-yl]methyl-phenethyl-amino]methyl]-6,7-dimethyl-carbostyril 3-[[[1-(2-furfuryl)tetrazol-5-yl…

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	10.38	-15.99	1	8	0	93	468.561	9	↓ MOL2 SDF SMILES Flexibase

1373163

Analogs

13033015

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[1-(2-furfuryl)tetrazol-5-yl]methyl-phenethyl-amino]methyl]-7-methyl-carbostyril 3-[[[1-(2-furfuryl)tetrazol-5-yl…

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)	2.86	9.73	-16.14	1	8	0	93	454.534	9	↓ MOL2 SDF SMILES Flexibase

1373165

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[1-(2-furfuryl)tetrazol-5-yl]methyl-phenethyl-amino]methyl]-5,7-dimethyl-carbostyril 3-[[[1-(2-furfuryl)tetrazol-5-yl…

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)	3.54	10.68	-14.77	1	8	0	93	468.561	9	↓ MOL2 SDF SMILES Flexibase

1373167

Analogs

13033015

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[1-(2-furfuryl)tetrazol-5-yl]methyl-phenethyl-amino]methyl]-7,8-dimethyl-carbostyril 3-[[[1-(2-furfuryl)tetrazol-5-yl…

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	10.52	-19.62	1	8	0	93	468.561	9	↓ MOL2 SDF SMILES Flexibase

1373169

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[1-(2-furfuryl)tetrazol-5-yl]methyl-phenethyl-amino]methyl]-5,8-dimethyl-carbostyril 3-[[[1-(2-furfuryl)tetrazol-5-yl…

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)	3.54	10.46	-19.39	1	8	0	93	468.561	9	↓ MOL2 SDF SMILES Flexibase

1373171

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[1-(2-furfuryl)tetrazol-5-yl]methyl-phenethyl-amino]methyl]-6-methoxy-carbostyril 3-[[[1-(2-furfuryl)tetrazol-5-yl…

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)	2.47	8.39	-19.96	1	9	0	102	470.533	10	↓ MOL2 SDF SMILES Flexibase

1373175

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[1-(2-furfuryl)tetrazol-5-yl]methyl-homoveratryl-amino]methyl]-7-methyl-carbostyril 3-[[[1-(2-furfuryl)tetrazol-5-yl…

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)	2.50	9.15	-20.31	1	10	0	111	514.586	11	↓ MOL2 SDF SMILES Flexibase

1373177

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[1-(2-furfuryl)tetrazol-5-yl]methyl-homoveratryl-amino]methyl]-5,7-dimethyl-carbostyril 3-[[[1-(2-furfuryl)tetrazol-5-yl…

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)	3.18	9.85	-18.38	1	10	0	111	528.613	11	↓ MOL2 SDF SMILES Flexibase

1373179

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[1-(2-furfuryl)tetrazol-5-yl]methyl-homoveratryl-amino]methyl]-7,8-dimethyl-carbostyril 3-[[[1-(2-furfuryl)tetrazol-5-yl…

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)	2.88	10.12	-18.44	1	10	0	111	528.613	11	↓ MOL2 SDF SMILES Flexibase

1373181

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[1-(2-furfuryl)tetrazol-5-yl]methyl-homoveratryl-amino]methyl]-5,8-dimethyl-carbostyril 3-[[[1-(2-furfuryl)tetrazol-5-yl…

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)	3.18	10.08	-18.28	1	10	0	111	528.613	11	↓ MOL2 SDF SMILES Flexibase

1373183

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[1-(2-furfuryl)tetrazol-5-yl]methyl-homoveratryl-amino]methyl]-7-methoxy-carbostyril 3-[[[1-(2-furfuryl)tetrazol-5-yl…

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)	2.11	7.75	-21.72	1	11	0	121	530.585	12	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.11	9.86	-63.39	2	11	1	122	531.593	12	↓ MOL2 SDF SMILES Flexibase

1373709

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[[1-(2-furfuryl)tetrazol-5-yl]methyl-phenethyl-amino]methyl]-6,7-dimethoxy-carbostyril 3-[[[1-(2-furfuryl)tetrazol-5-yl…

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)	2.06	8.34	-19.37	1	10	0	111	500.559	11	↓ MOL2 SDF SMILES Flexibase

1374324

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-1-[1-(2-furfuryl)tetrazol-5-yl]propyl]-homoveratryl-[(2-keto-7-methyl-1H-quinolin-3-yl)methyl] [(1S)-1-[1-(2-furfuryl)tetrazol-…

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)	3.57	12.07	-60.75	2	10	1	113	543.648	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.57	10.57	-19.06	1	10	0	111	542.64	12	↓ MOL2 SDF SMILES Flexibase

1374325

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-1-[1-(2-furfuryl)tetrazol-5-yl]propyl]-homoveratryl-[(2-keto-7-methyl-1H-quinolin-3-yl)methyl] [(1R)-1-[1-(2-furfuryl)tetrazol-…

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)	3.57	13.33	-47.76	2	10	1	113	543.648	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.57	11.51	-14.23	1	10	0	111	542.64	12	↓ MOL2 SDF SMILES Flexibase

1376001

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-1-[1-(2-furfuryl)tetrazol-5-yl]propyl]-homoveratryl-[(2-keto-8-methyl-1H-quinolin-3-yl)methyl] [(1S)-1-[1-(2-furfuryl)tetrazol-…

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)	3.54	12.19	-60.83	2	10	1	113	543.648	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	10.69	-19.06	1	10	0	111	542.64	12	↓ MOL2 SDF SMILES Flexibase

1376002

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-1-[1-(2-furfuryl)tetrazol-5-yl]propyl]-homoveratryl-[(2-keto-8-methyl-1H-quinolin-3-yl)methyl] [(1R)-1-[1-(2-furfuryl)tetrazol-…

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)	3.54	13.45	-47.85	2	10	1	113	543.648	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	11.63	-14.2	1	10	0	111	542.64	12	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 23330
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 = 23330 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=23330&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": "23330"        

    });
</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

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results