ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

11816148

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,6-difluoro-N-[[7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1, 2,6-difluoro-N-[[7-[[4-(trifluor…

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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)	2.93	2.24	-67.43	2	7	1	73	482.433	7	↓ MOL2 SDF SMILES Flexibase

11816194

Analogs

11816196
11783115
11783116

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[7-[(4-hydroxy-3-methoxy-phenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diaz N-[(1S)-1-[7-[(4-hydroxy-3-metho…

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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)	1.66	-1.74	-65.18	3	9	1	103	452.535	7	↓ MOL2 SDF SMILES Flexibase

11816196

Analogs

11816194
11783115

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[7-[(4-hydroxy-3-methoxy-phenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diaz N-[(1R)-1-[7-[(4-hydroxy-3-metho…

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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)	1.66	-1.51	-65.68	3	9	1	103	452.535	7	↓ MOL2 SDF SMILES Flexibase

11973170

Analogs

11973177

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[7-[(2-allyloxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl] N-[(1S)-1-[7-[(2-allyloxyphenyl)…

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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)	2.98	0.83	-52.07	2	8	1	83	462.574	9	↓ MOL2 SDF SMILES Flexibase

11973177

Analogs

11973170

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[7-[(2-allyloxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl] N-[(1R)-1-[7-[(2-allyloxyphenyl)…

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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)	2.98	0.51	-51.89	2	8	1	83	462.574	9	↓ MOL2 SDF SMILES Flexibase

11977966

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-N-[[7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]di 3-fluoro-N-[[7-[[4-(trifluoromet…

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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)	2.84	1.84	-65.6	2	7	1	73	464.443	7	↓ MOL2 SDF SMILES Flexibase

11980672

Analogs

11980677
23128881
23128882

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[7-[(3,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-y N-[(1R)-1-[7-[(3,5-dimethylpheny…

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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)	3.52	0.72	-55.7	2	6	1	64	418.565	5	↓ MOL2 SDF SMILES Flexibase

11980677

Analogs

23128881
23128882
11980672

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[7-[(3,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-y N-[(1S)-1-[7-[(3,5-dimethylpheny…

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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)	3.52	0.75	-55.76	2	6	1	64	418.565	5	↓ MOL2 SDF SMILES Flexibase

11995465

Analogs

11995466
39353687
39353688

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5-difluoro-N-[(1R)-1-[7-[[4-(3-hydroxy-3-methyl-but-1-ynyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2, 2,5-difluoro-N-[(1R)-1-[7-[[4-(3…

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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)	2.92	0.22	-65.93	3	7	1	84	494.566	5	↓ MOL2 SDF SMILES Flexibase

11995466

Analogs

39353687
39353688
11995465

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5-difluoro-N-[(1S)-1-[7-[[4-(3-hydroxy-3-methyl-but-1-ynyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2, 2,5-difluoro-N-[(1S)-1-[7-[[4-(3…

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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)	2.92	0.48	-66.29	3	7	1	84	494.566	5	↓ MOL2 SDF SMILES Flexibase

11996064

Analogs

11996065

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5-difluoro-N-[(1R)-1-[7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4, 2,5-difluoro-N-[(1R)-1-[7-[[4-(t…

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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)	3.52	2.77	-63.93	2	7	1	73	496.46	7	↓ MOL2 SDF SMILES Flexibase

11996065

Analogs

11996064

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5-difluoro-N-[(1S)-1-[7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4, 2,5-difluoro-N-[(1S)-1-[7-[[4-(t…

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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)	3.52	3.04	-63.8	2	7	1	73	496.46	7	↓ MOL2 SDF SMILES Flexibase

11996363

Analogs

11996364

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[7-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]et N-[(1S)-1-[7-[(4-fluorophenyl)me…

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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)	2.49	0.61	-64.21	2	7	1	73	424.5	6	↓ MOL2 SDF SMILES Flexibase

11996364

Analogs

11996363

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[7-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]et N-[(1R)-1-[7-[(4-fluorophenyl)me…

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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)	2.49	0.59	-64	2	7	1	73	424.5	6	↓ MOL2 SDF SMILES Flexibase

12022949

Analogs

12022952

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5-difluoro-N-[(1R)-1-[7-[(4-hydroxy-2-methoxy-phenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4, 2,5-difluoro-N-[(1R)-1-[7-[(4-hy…

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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)	2.05	-0.24	-54.99	3	8	1	94	458.489	6	↓ MOL2 SDF SMILES Flexibase

12022952

Analogs

12022949

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5-difluoro-N-[(1S)-1-[7-[(4-hydroxy-2-methoxy-phenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4, 2,5-difluoro-N-[(1S)-1-[7-[(4-hy…

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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)	2.05	-0.22	-54.86	3	8	1	94	458.489	6	↓ MOL2 SDF SMILES Flexibase

12024210

Analogs

12024214
11871156
11871157

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5-difluoro-N-[(1R)-1-[7-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]dia 2,5-difluoro-N-[(1R)-1-[7-[(4-fl…

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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)	2.71	1.98	-63.35	2	6	1	64	430.454	5	↓ MOL2 SDF SMILES Flexibase

12024214

Analogs

12024210
11871156

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5-difluoro-N-[(1S)-1-[7-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]dia 2,5-difluoro-N-[(1S)-1-[7-[(4-fl…

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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)	2.71	2.25	-63.56	2	6	1	64	430.454	5	↓ MOL2 SDF SMILES Flexibase

12024408

Analogs

12024412
12283340
12283343
20600888
20600889

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(7-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl)ethyl]-3-methoxy-ben N-[(1S)-1-(7-benzyl-5,6,8,9-tetr…

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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)	2.32	0.11	-57.68	2	7	1	73	406.51	6	↓ MOL2 SDF SMILES Flexibase

12024412

Analogs

12283340
12283343
20600888
20600889
12024408

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(7-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl)ethyl]-3-methoxy-ben N-[(1R)-1-(7-benzyl-5,6,8,9-tetr…

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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)	2.32	-0.15	-57.68	2	7	1	73	406.51	6	↓ MOL2 SDF SMILES Flexibase

12027837

Analogs

12027841

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[7-[(4-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]et N-[(1S)-1-[7-[(4-chlorophenyl)me…

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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)	3.00	-0.28	-63.05	2	7	1	73	440.955	6	↓ MOL2 SDF SMILES Flexibase

12027841

Analogs

12027837

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[7-[(4-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]et N-[(1R)-1-[7-[(4-chlorophenyl)me…

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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)	3.00	-0.3	-62.91	2	7	1	73	440.955	6	↓ MOL2 SDF SMILES Flexibase

12037801

Analogs

12037806

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[7-[(3-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]- N-[(1R)-1-[7-[(3-methoxyphenyl)m…

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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)	4.43	0.93	-58.03	2	7	1	73	476.645	8	↓ MOL2 SDF SMILES Flexibase

12037806

Analogs

12037801

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[7-[(3-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3-yl]- N-[(1S)-1-[7-[(3-methoxyphenyl)m…

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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)	4.43	0.98	-57.32	2	7	1	73	476.645	8	↓ MOL2 SDF SMILES Flexibase

12040931

Analogs

12040934

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[7-[(3,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3- N-[(1R)-1-[7-[(3,5-dimethoxyphen…

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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)	2.59	1.28	-59.21	2	8	1	83	472.516	7	↓ MOL2 SDF SMILES Flexibase

12040934

Analogs

12040931

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[7-[(3,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diazepin-3- N-[(1S)-1-[7-[(3,5-dimethoxyphen…

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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)	2.59	1.3	-59.31	2	8	1	83	472.516	7	↓ MOL2 SDF SMILES Flexibase

12041807

Analogs

12041811

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[7-[(4-fluoro-3-methoxy-phenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diaze N-[(1R)-1-[7-[(4-fluoro-3-methox…

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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)	4.54	1.7	-66.15	2	7	1	73	494.635	8	↓ MOL2 SDF SMILES Flexibase

12041811

Analogs

12041807

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[7-[(4-fluoro-3-methoxy-phenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]diaze N-[(1S)-1-[7-[(4-fluoro-3-methox…

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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)	4.54	1.72	-66.41	2	7	1	73	494.635	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 46062
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 = 46062 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=46062&filter.purchasability=annotated

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<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": "46062"        

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