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

12401667

Analogs

12401668
12401673
12401674

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-amino-5'-fluoro-1-(5-isopropylsulfanyl-1,3,4-thiadiazol-2-yl)-7,7-dimethyl-2',5-dioxo-spiro[6 (4R)-2-amino-5'-fluoro-1-(5-isop…

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)	2.89	0.09	-15.29	3	8	0	125	510.62	3	↓ MOL2 SDF SMILES Flexibase

12401668

Analogs

12401673
12401674
12401667

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-amino-5'-fluoro-1-(5-isopropylsulfanyl-1,3,4-thiadiazol-2-yl)-7,7-dimethyl-2',5-dioxo-spiro[6 (4S)-2-amino-5'-fluoro-1-(5-isop…

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)	2.89	0.14	-16.23	3	8	0	125	510.62	3	↓ MOL2 SDF SMILES Flexibase

12401669

Analogs

12401670
12401675
12401676

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-amino-1-(5-isopropylsulfanyl-1,3,4-thiadiazol-2-yl)-1',7,7-trimethyl-2',5-dioxo-spiro[6,8-dih (4R)-2-amino-1-(5-isopropylsulfa…

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)	3.00	1.33	-18.17	2	8	0	116	506.657	3	↓ MOL2 SDF SMILES Flexibase

12401670

Analogs

12401675
12401676
12401669

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-amino-1-(5-isopropylsulfanyl-1,3,4-thiadiazol-2-yl)-1',7,7-trimethyl-2',5-dioxo-spiro[6,8-dih (4S)-2-amino-1-(5-isopropylsulfa…

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)	3.00	1.34	-18.05	2	8	0	116	506.657	3	↓ MOL2 SDF SMILES Flexibase

12401671

Analogs

12401672
12401677
12401678
12412584
12412585

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-amino-1-(5-isopropylsulfanyl-1,3,4-thiadiazol-2-yl)-7,7-dimethyl-2',5-dioxo-spiro[6,8-dihydro (4R)-2-amino-1-(5-isopropylsulfa…

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)	2.75	0.31	-16.38	3	8	0	125	492.63	3	↓ MOL2 SDF SMILES Flexibase

12401672

Analogs

12401677
12401678
12412584
12412585
12401671

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-amino-1-(5-isopropylsulfanyl-1,3,4-thiadiazol-2-yl)-7,7-dimethyl-2',5-dioxo-spiro[6,8-dihydro (4S)-2-amino-1-(5-isopropylsulfa…

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)	2.75	-0.66	-17.27	3	8	0	125	492.63	3	↓ MOL2 SDF SMILES Flexibase

12401673

Analogs

12401674
12401667
12401668

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-amino-5'-fluoro-1-(5-isopropylsulfanyl-1,3,4-thiadiazol-2-yl)-2',5-dioxo-spiro[7,8-dihydro-6H (4R)-2-amino-5'-fluoro-1-(5-isop…

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)	2.24	-0.62	-16.72	3	8	0	125	482.566	3	↓ MOL2 SDF SMILES Flexibase

12401674

Analogs

12401667
12401668

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-amino-5'-fluoro-1-(5-isopropylsulfanyl-1,3,4-thiadiazol-2-yl)-2',5-dioxo-spiro[7,8-dihydro-6H (4S)-2-amino-5'-fluoro-1-(5-isop…

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)	2.24	-0.65	-16.94	3	8	0	125	482.566	3	↓ MOL2 SDF SMILES Flexibase

12401675

Analogs

12401676
12401669
12401670

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-amino-1-(5-isopropylsulfanyl-1,3,4-thiadiazol-2-yl)-1'-methyl-2',5-dioxo-spiro[7,8-dihydro-6H (4R)-2-amino-1-(5-isopropylsulfa…

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)	2.34	0.55	-19.07	2	8	0	116	478.603	3	↓ MOL2 SDF SMILES Flexibase

12401676

Analogs

12401669
12401670

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-amino-1-(5-isopropylsulfanyl-1,3,4-thiadiazol-2-yl)-1'-methyl-2',5-dioxo-spiro[7,8-dihydro-6H (4S)-2-amino-1-(5-isopropylsulfa…

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)	2.34	0.6	-20	2	8	0	116	478.603	3	↓ MOL2 SDF SMILES Flexibase

12401677

Analogs

12401678
12412584
12412585
12401671
12401672

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-amino-1-(5-isopropylsulfanyl-1,3,4-thiadiazol-2-yl)-2',5-dioxo-spiro[7,8-dihydro-6H-quinoline (4R)-2-amino-1-(5-isopropylsulfa…

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)	2.10	-1.36	-18.78	3	8	0	125	464.576	3	↓ MOL2 SDF SMILES Flexibase

12401678

Analogs

12412584
12412585
12401671
12401672

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-amino-1-(5-isopropylsulfanyl-1,3,4-thiadiazol-2-yl)-2',5-dioxo-spiro[7,8-dihydro-6H-quinoline (4S)-2-amino-1-(5-isopropylsulfa…

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)	2.10	-1.45	-18.26	3	8	0	125	464.576	3	↓ MOL2 SDF SMILES Flexibase

12402222

Analogs

12402223
12402230
12402231
4944744
4944745

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-amino-5'-fluoro-1-(4-fluorophenyl)-7,7-dimethyl-2',5-dioxo-spiro[6,8-dihydroquinoline-4,3'-in (4R)-2-amino-5'-fluoro-1-(4-fluo…

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	2.41	-20.82	3	6	0	99	446.457	1	↓ MOL2 SDF SMILES Flexibase

12402223

Analogs

12402230
12402231
12402222
12374533

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-amino-5'-fluoro-1-(4-fluorophenyl)-7,7-dimethyl-2',5-dioxo-spiro[6,8-dihydroquinoline-4,3'-in (4S)-2-amino-5'-fluoro-1-(4-fluo…

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	2.41	-20.83	3	6	0	99	446.457	1	↓ MOL2 SDF SMILES Flexibase

12402224

Analogs

12402225
12402234
12402235
1422444
1422443

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-amino-1-(2,4-difluorophenyl)-5'-fluoro-7,7-dimethyl-2',5-dioxo-spiro[6,8-dihydroquinoline-4,3 (4R)-2-amino-1-(2,4-difluorophen…

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)	2.97	3.14	-21.85	3	6	0	99	464.447	1	↓ MOL2 SDF SMILES Flexibase

12402225

Analogs

12402234
12402235
12402224
1422444

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-amino-1-(2,4-difluorophenyl)-5'-fluoro-7,7-dimethyl-2',5-dioxo-spiro[6,8-dihydroquinoline-4,3 (4S)-2-amino-1-(2,4-difluorophen…

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)	2.97	3.15	-21.38	3	6	0	99	464.447	1	↓ MOL2 SDF SMILES Flexibase

12402226

Analogs

12402227
12428807
12428808

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-amino-5'-fluoro-7,7-dimethyl-2',5-dioxo-1-[3-(trifluoromethyl)phenyl]spiro[6,8-dihydroquinoli (4R)-2-amino-5'-fluoro-7,7-dimet…

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)	3.59	3.84	-22.45	3	6	0	99	496.464	2	↓ MOL2 SDF SMILES Flexibase

12402227

Analogs

12428807
12428808
12402226

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-amino-5'-fluoro-7,7-dimethyl-2',5-dioxo-1-[3-(trifluoromethyl)phenyl]spiro[6,8-dihydroquinoli (4S)-2-amino-5'-fluoro-7,7-dimet…

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)	3.59	3.84	-22.58	3	6	0	99	496.464	2	↓ MOL2 SDF SMILES Flexibase

12402228

Analogs

12402229
12428779
1422442

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-amino-5'-fluoro-1-(3-fluorophenyl)-7,7-dimethyl-2',5-dioxo-spiro[6,8-dihydroquinoline-4,3'-in (4R)-2-amino-5'-fluoro-1-(3-fluo…

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	2.4	-20.77	3	6	0	99	446.457	1	↓ MOL2 SDF SMILES Flexibase

12402229

Analogs

12428779
12402228
1422442

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-amino-5'-fluoro-1-(3-fluorophenyl)-7,7-dimethyl-2',5-dioxo-spiro[6,8-dihydroquinoline-4,3'-in (4S)-2-amino-5'-fluoro-1-(3-fluo…

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	2.4	-20.68	3	6	0	99	446.457	1	↓ MOL2 SDF SMILES Flexibase

12402230

Analogs

12402231
12413329
12413331
12413343
12413345

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-amino-5'-fluoro-7,7-dimethyl-2',5-dioxo-1-phenyl-spiro[6,8-dihydroquinoline-4,3'-indoline]-3- (4R)-2-amino-5'-fluoro-7,7-dimet…

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)	2.72	1.67	-19.94	3	6	0	99	428.467	1	↓ MOL2 SDF SMILES Flexibase

12402231

Analogs

12402222
12402223

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-amino-5'-fluoro-7,7-dimethyl-2',5-dioxo-1-phenyl-spiro[6,8-dihydroquinoline-4,3'-indoline]-3- (4S)-2-amino-5'-fluoro-7,7-dimet…

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)	2.72	1.67	-19.93	3	6	0	99	428.467	1	↓ MOL2 SDF SMILES Flexibase

12402232

Analogs

12402233

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-amino-5'-fluoro-7,7-dimethyl-2',5-dioxo-1-[2-(trifluoromethyl)phenyl]spiro[6,8-dihydroquinoli (4R)-2-amino-5'-fluoro-7,7-dimet…

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)	3.56	10.45	-23.9	3	6	0	99	496.464	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	8.56	-76.96	2	6	-1	106	495.456	2	↓ MOL2 SDF SMILES Flexibase

12402233

Analogs

12402232

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-amino-5'-fluoro-7,7-dimethyl-2',5-dioxo-1-[2-(trifluoromethyl)phenyl]spiro[6,8-dihydroquinoli (4S)-2-amino-5'-fluoro-7,7-dimet…

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)	3.56	10.92	-21.21	3	6	0	99	496.464	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	9	-72.98	2	6	-1	106	495.456	2	↓ MOL2 SDF SMILES Flexibase

12402234

Analogs

12402235
1423083
1423084

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-amino-5'-fluoro-1-(2-fluorophenyl)-7,7-dimethyl-2',5-dioxo-spiro[6,8-dihydroquinoline-4,3'-in (4R)-2-amino-5'-fluoro-1-(2-fluo…

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)	2.83	2.41	-21.61	3	6	0	99	446.457	1	↓ MOL2 SDF SMILES Flexibase

12402235

Analogs

12402234
1423083

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-amino-5'-fluoro-1-(2-fluorophenyl)-7,7-dimethyl-2',5-dioxo-spiro[6,8-dihydroquinoline-4,3'-in (4S)-2-amino-5'-fluoro-1-(2-fluo…

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)	2.83	2.4	-21.69	3	6	0	99	446.457	1	↓ MOL2 SDF SMILES Flexibase

12402236

Analogs

12402237
1424591
4690225

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-amino-5'-fluoro-7,7-dimethyl-2',5-dioxo-1-(3-pyridyl)spiro[6,8-dihydroquinoline-4,3'-indoline (4R)-2-amino-5'-fluoro-7,7-dimet…

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)	1.64	0.89	-21.41	3	7	0	112	429.455	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.64	1	-73.29	4	7	1	113	430.463	1	↓ MOL2 SDF SMILES Flexibase

12402237

Analogs

12402236
1424591

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-amino-5'-fluoro-7,7-dimethyl-2',5-dioxo-1-(3-pyridyl)spiro[6,8-dihydroquinoline-4,3'-indoline (4S)-2-amino-5'-fluoro-7,7-dimet…

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)	1.64	0.82	-19.7	3	7	0	112	429.455	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.64	0.93	-72.56	4	7	1	113	430.463	1	↓ MOL2 SDF SMILES Flexibase

12402238

Analogs

12402239
12371922
12371923

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-amino-5'-fluoro-7,7-dimethyl-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2',5-dioxo-spiro[6,8- (4R)-2-amino-5'-fluoro-7,7-dimet…

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)	2.15	-0.14	-16.02	3	8	0	125	482.566	2	↓ MOL2 SDF SMILES Flexibase

12402239

Analogs

12402238
12371922

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-amino-5'-fluoro-7,7-dimethyl-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2',5-dioxo-spiro[6,8- (4S)-2-amino-5'-fluoro-7,7-dimet…

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)	2.15	-0.09	-17.03	3	8	0	125	482.566	2	↓ MOL2 SDF SMILES Flexibase

12402240

Analogs

12402241
12363647
12363649

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(5-allylsulfanyl-1,3,4-thiadiazol-2-yl)-2-amino-5'-fluoro-7,7-dimethyl-2',5-dioxo-spiro[6,8-d (4R)-1-(5-allylsulfanyl-1,3,4-th…

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)	2.80	0.29	-15.38	3	8	0	125	508.604	4	↓ MOL2 SDF SMILES Flexibase

12402241

Analogs

12402240
12363647

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(5-allylsulfanyl-1,3,4-thiadiazol-2-yl)-2-amino-5'-fluoro-7,7-dimethyl-2',5-dioxo-spiro[6,8-d (4S)-1-(5-allylsulfanyl-1,3,4-th…

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)	2.80	0.35	-16.33	3	8	0	125	508.604	4	↓ MOL2 SDF SMILES Flexibase

12402242

Analogs

12402243
13567699
13567700

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-amino-1',7,7-trimethyl-2',5-dioxo-1-[4-(trifluoromethyl)phenyl]spiro[6,8-dihydroquinoline-4,3 (4R)-2-amino-1',7,7-trimethyl-2'…

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)	3.72	5.09	-24.98	2	6	0	90	492.501	2	↓ MOL2 SDF SMILES Flexibase

12402243

Analogs

13567699
13567700
12402242

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-amino-1',7,7-trimethyl-2',5-dioxo-1-[4-(trifluoromethyl)phenyl]spiro[6,8-dihydroquinoline-4,3 (4S)-2-amino-1',7,7-trimethyl-2'…

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)	3.72	5.1	-24.88	2	6	0	90	492.501	2	↓ MOL2 SDF SMILES Flexibase

12402244

Analogs

12402245
4944746
4944747

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-amino-1-(3-fluorophenyl)-1',7,7-trimethyl-2',5-dioxo-spiro[6,8-dihydroquinoline-4,3'-indoline (4R)-2-amino-1-(3-fluorophenyl)-…

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)	2.96	3.66	-23.34	2	6	0	90	442.494	1	↓ MOL2 SDF SMILES Flexibase

12402245

Analogs

4944746
4944747
12402244

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-amino-1-(3-fluorophenyl)-1',7,7-trimethyl-2',5-dioxo-spiro[6,8-dihydroquinoline-4,3'-indoline (4S)-2-amino-1-(3-fluorophenyl)-…

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)	2.96	3.65	-23.49	2	6	0	90	442.494	1	↓ MOL2 SDF SMILES Flexibase

12402246

Analogs

12402247

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(3-fluorophenyl)-1',7,7-trimethyl-2',5-dioxo-2-pyrrol-1-yl-spiro[6,8-dihydroquinoline-4,3'-in (4R)-1-(3-fluorophenyl)-1',7,7-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)	4.81	6.45	-21.54	0	6	0	69	492.554	2	↓ MOL2 SDF SMILES Flexibase

12402247

Analogs

12402246

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(3-fluorophenyl)-1',7,7-trimethyl-2',5-dioxo-2-pyrrol-1-yl-spiro[6,8-dihydroquinoline-4,3'-in (4S)-1-(3-fluorophenyl)-1',7,7-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)	4.81	6.46	-21.37	0	6	0	69	492.554	2	↓ MOL2 SDF SMILES Flexibase

12402248

Analogs

12402249
12413337
13567717
13567718
4944734

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-amino-1',7,7-trimethyl-2',5-dioxo-1-phenyl-spiro[6,8-dihydroquinoline-4,3'-indoline]-3-carbon (4R)-2-amino-1',7,7-trimethyl-2'…

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)	2.82	2.91	-22.48	2	6	0	90	424.504	1	↓ MOL2 SDF SMILES Flexibase

12402249

Analogs

13567717
13567718
12402248
1423070

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-amino-1',7,7-trimethyl-2',5-dioxo-1-phenyl-spiro[6,8-dihydroquinoline-4,3'-indoline]-3-carbon (4S)-2-amino-1',7,7-trimethyl-2'…

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)	2.82	2.92	-23.41	2	6	0	90	424.504	1	↓ MOL2 SDF SMILES Flexibase

12402250

Analogs

12402251
12416865
12416868
9031662
9031664

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1',7,7-trimethyl-2',5-dioxo-1-phenyl-2-pyrrol-1-yl-spiro[6,8-dihydroquinoline-4,3'-indoline]-3- (4R)-1',7,7-trimethyl-2',5-dioxo…

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)	4.67	5.71	-21.53	0	6	0	69	474.564	2	↓ MOL2 SDF SMILES Flexibase

12402251

Analogs

12416865
12416868
9031662
9031664

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1',7,7-trimethyl-2',5-dioxo-1-phenyl-2-pyrrol-1-yl-spiro[6,8-dihydroquinoline-4,3'-indoline]-3- (4S)-1',7,7-trimethyl-2',5-dioxo…

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)	4.67	5.72	-21.39	0	6	0	69	474.564	2	↓ MOL2 SDF SMILES Flexibase

12402252

Analogs

12402253

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-amino-1',7,7-trimethyl-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2',5-dioxo-spiro[6,8-dihydr (4R)-2-amino-1',7,7-trimethyl-1-…

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)	2.26	1.1	-18.94	2	8	0	116	478.603	2	↓ MOL2 SDF SMILES Flexibase

12402253

Analogs

12402252

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-amino-1',7,7-trimethyl-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2',5-dioxo-spiro[6,8-dihydr (4S)-2-amino-1',7,7-trimethyl-1-…

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)	2.26	1.11	-18.81	2	8	0	116	478.603	2	↓ MOL2 SDF SMILES Flexibase

12402254

Analogs

12402255
12412000
12412002
12361914
12361917

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-(4-fluorophenyl)-7,7-dimethyl-2',5-dioxo-1'-prop-2-ynyl-2-pyrrol-1-yl-spiro[6,8-dihydroquinol (4R)-1-(4-fluorophenyl)-7,7-dime…

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)	4.99	7.76	-22.94	0	6	0	69	516.576	3	↓ MOL2 SDF SMILES Flexibase

12402255

Analogs

12412000
12412002
12402254
12361914

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-(4-fluorophenyl)-7,7-dimethyl-2',5-dioxo-1'-prop-2-ynyl-2-pyrrol-1-yl-spiro[6,8-dihydroquinol (4S)-1-(4-fluorophenyl)-7,7-dime…

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)	4.99	7.74	-21.95	0	6	0	69	516.576	3	↓ MOL2 SDF SMILES Flexibase

12402256

Analogs

12402257
12402258
12402259
12364988
12364989

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4R)-2-amino-3-cyano-1-dimethylamino-7,7-dimethyl-2',5-dioxo-spiro[6,8-dihydroquinoline-4,3'-indo 2-[(4R)-2-amino-3-cyano-1-dimeth…

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)	1.92	1.69	-29.83	3	9	0	123	490.608	4	↓ MOL2 SDF SMILES Flexibase

12402257

Analogs

12402258
12402259
12402256
12364988

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4S)-2-amino-3-cyano-1-dimethylamino-7,7-dimethyl-2',5-dioxo-spiro[6,8-dihydroquinoline-4,3'-indo 2-[(4S)-2-amino-3-cyano-1-dimeth…

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)	1.92	1.63	-30.23	3	9	0	123	490.608	4	↓ MOL2 SDF SMILES Flexibase

12402258

Analogs

12402259
12402256
12402257

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4R)-2-amino-3-cyano-1-dimethylamino-7,7-dimethyl-2',5-dioxo-spiro[6,8-dihydroquinoline-4,3'-indo 2-[(4R)-2-amino-3-cyano-1-dimeth…

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)	2.30	1.19	-31.67	3	9	0	123	510.598	4	↓ MOL2 SDF SMILES Flexibase

12402259

Analogs

12402256
12402257

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4S)-2-amino-3-cyano-1-dimethylamino-7,7-dimethyl-2',5-dioxo-spiro[6,8-dihydroquinoline-4,3'-indo 2-[(4S)-2-amino-3-cyano-1-dimeth…

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)	2.30	1.74	-31.28	3	9	0	123	510.598	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 100277
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 = 100277 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=100277&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": "100277"        

    });
</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