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

11836553

Analogs

11836554
25897020
25897025
25904234
25904240

Draw Identity 99% 90% 80% 70%

Popular Name: 7-fluoro-N-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide 7-fluoro-N-(4-methylsulfanylphen…

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)	2.55	-1	-16.41	2	4	0	58	330.384	3	↓ MOL2 SDF SMILES Flexibase

11836554

Analogs

25897020
25897025
25904234
25904240
11836553

Draw Identity 99% 90% 80% 70%

Popular Name: 7-fluoro-N-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide 7-fluoro-N-(4-methylsulfanylphen…

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)	2.55	-1.01	-17.09	2	4	0	58	330.384	3	↓ MOL2 SDF SMILES Flexibase

58530832

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-(3-amino-3-oxo-propyl)-N-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (4R)-N-(3-amino-3-oxo-propyl)-N-…

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)	1.38	4.23	-20.68	3	6	0	93	355.369	5	↓ MOL2 SDF SMILES Flexibase

58530836

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-(3-amino-3-oxo-propyl)-N-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (4S)-N-(3-amino-3-oxo-propyl)-N-…

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)	1.38	4.25	-18.23	3	6	0	93	355.369	5	↓ MOL2 SDF SMILES Flexibase

58530938

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-(4-chloro-3-cyano-phenyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (4R)-N-(4-chloro-3-cyano-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)	2.33	6.34	-18.57	2	5	0	82	325.755	2	↓ MOL2 SDF SMILES Flexibase

58530939

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-(4-chloro-3-cyano-phenyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (4S)-N-(4-chloro-3-cyano-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)	2.33	6.31	-20.23	2	5	0	82	325.755	2	↓ MOL2 SDF SMILES Flexibase

14231579

Analogs

14231582
25897371
25897377

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[3-(dimethylsulfamoyl)phenyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (4R)-N-[3-(dimethylsulfamoyl)phe…

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)	1.40	3.57	-19.73	2	7	0	96	391.424	4	↓ MOL2 SDF SMILES Flexibase

14231582

Analogs

25897371
25897377
14231579

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[3-(dimethylsulfamoyl)phenyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (4S)-N-[3-(dimethylsulfamoyl)phe…

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)	1.40	3.57	-24.91	2	7	0	96	391.424	4	↓ MOL2 SDF SMILES Flexibase

14260652

Analogs

14260653

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-(2,4-difluorophenyl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (4R)-N-(2,4-difluorophenyl)-7-fl…

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)	2.37	5.77	-12.63	2	4	0	58	320.27	2	↓ MOL2 SDF SMILES Flexibase

14260653

Analogs

14260652

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-(2,4-difluorophenyl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (4S)-N-(2,4-difluorophenyl)-7-fl…

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)	2.37	5.78	-12.65	2	4	0	58	320.27	2	↓ MOL2 SDF SMILES Flexibase

14260754

Analogs

14260755

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-(2,5-difluorophenyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (4R)-N-(2,5-difluorophenyl)-2-ox…

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)	2.23	5.68	-13.91	2	4	0	58	302.28	2	↓ MOL2 SDF SMILES Flexibase

14260755

Analogs

14260754

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-(2,5-difluorophenyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (4S)-N-(2,5-difluorophenyl)-2-ox…

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)	2.23	5.7	-13.95	2	4	0	58	302.28	2	↓ MOL2 SDF SMILES Flexibase

14260820

Analogs

14260821

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-(2,5-difluorophenyl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (4R)-N-(2,5-difluorophenyl)-7-fl…

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)	2.37	5.78	-14.83	2	4	0	58	320.27	2	↓ MOL2 SDF SMILES Flexibase

14260821

Analogs

14260820

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-(2,5-difluorophenyl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (4S)-N-(2,5-difluorophenyl)-7-fl…

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)	2.37	5.78	-14.88	2	4	0	58	320.27	2	↓ MOL2 SDF SMILES Flexibase

66432067

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (4R)-N-[5-fluoro-2-(2-methoxyeth…

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)	2.01	5.17	-16.82	2	6	0	77	358.369	6	↓ MOL2 SDF SMILES Flexibase

66432068

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (4S)-N-[5-fluoro-2-(2-methoxyeth…

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)	2.01	5.2	-17	2	6	0	77	358.369	6	↓ MOL2 SDF SMILES Flexibase

69175434

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-(5-carbamoyl-2-methyl-phenyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (4S)-N-(5-carbamoyl-2-methyl-phe…

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)	1.17	3.19	-23.49	4	6	0	101	323.352	3	↓ MOL2 SDF SMILES Flexibase

63949056

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-(5-carbamoyl-2-methyl-phenyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (4R)-N-(5-carbamoyl-2-methyl-phe…

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)	1.17	3.18	-25.99	4	6	0	101	323.352	3	↓ MOL2 SDF SMILES Flexibase

55545377

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[4-(difluoromethoxy)-3-fluoro-phenyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (4R)-N-[4-(difluoromethoxy)-3-fl…

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	5.16	-19.42	2	5	0	67	350.296	4	↓ MOL2 SDF SMILES Flexibase

55545378

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[4-(difluoromethoxy)-3-fluoro-phenyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (4S)-N-[4-(difluoromethoxy)-3-fl…

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	5.14	-19.13	2	5	0	67	350.296	4	↓ MOL2 SDF SMILES Flexibase

65729975

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[3-chloro-4-(2-methoxyethoxy)phenyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (4R)-N-[3-chloro-4-(2-methoxyeth…

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)	2.53	5.55	-20.77	2	6	0	77	374.824	6	↓ MOL2 SDF SMILES Flexibase

69769306

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-oxo-N-phenyl-N-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-quinoline-4-carboxamide (4R)-2-oxo-N-phenyl-N-(2,2,2-tri…

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)	3.14	7.6	-13.94	1	4	0	49	348.324	4	↓ MOL2 SDF SMILES Flexibase

69769309

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-oxo-N-phenyl-N-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-quinoline-4-carboxamide (4S)-2-oxo-N-phenyl-N-(2,2,2-tri…

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)	3.14	7.64	-13	1	4	0	49	348.324	4	↓ MOL2 SDF SMILES Flexibase

49228221

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-7-fluoro-N-(4-isopropoxyphenyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (4R)-7-fluoro-N-(4-isopropoxyphe…

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)	2.91	6.44	-17.32	2	5	0	67	342.37	4	↓ MOL2 SDF SMILES Flexibase

49228224

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-7-fluoro-N-(4-isopropoxyphenyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (4S)-7-fluoro-N-(4-isopropoxyphe…

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)	2.91	6.47	-17.18	2	5	0	67	342.37	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 57295
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 = 57295 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=57295&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": "57295"        

    });
</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

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations