ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

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…

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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…

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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…

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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…

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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…

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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…

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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…

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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…

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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…

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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…

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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…

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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…

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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…

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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…

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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

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'…

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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'…

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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)-…

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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)-…

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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

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'…

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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'…

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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

12402272

Analogs

12402273
4944749
1421862

Draw Identity 99% 90% 80% 70%

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

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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)	3.86	0.63	-20.49	3	6	0	99	479.367	1	↓ MOL2 SDF SMILES Flexibase

12402273

Analogs

4944749
12402272

Draw Identity 99% 90% 80% 70%

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

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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)	3.86	11.12	-21.58	3	6	0	99	479.367	1	↓ MOL2 SDF SMILES Flexibase

12402276

Analogs

1421858
1421859

Draw Identity 99% 90% 80% 70%

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

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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)	3.47	3.09	-22.9	3	6	0	99	478.474	2	↓ MOL2 SDF SMILES Flexibase

12402279

Analogs

12402280
1421856
1421857

Draw Identity 99% 90% 80% 70%

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

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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)	3.45	11.12	-24.25	3	6	0	99	478.474	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.63	9.2	-77.99	2	6	-1	106	477.466	2	↓ MOL2 SDF SMILES Flexibase

12402280

Analogs

12402279
1421856

Draw Identity 99% 90% 80% 70%

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

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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)	3.45	11.12	-23.33	3	6	0	99	478.474	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.63	9.19	-77.13	2	6	-1	106	477.466	2	↓ MOL2 SDF SMILES Flexibase

12402287

Analogs

13567695
13567696
1421866

Draw Identity 99% 90% 80% 70%

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

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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	2.76	-25.09	3	6	0	99	478.474	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 100886
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 = 100886 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=100886&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": "100886"        

    });
</script>

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Activity (Go SEA)

Physical Representations