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

11813659

Analogs

11813660

Draw Identity 99% 90% 80% 70%

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

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	1.28	-60.24	2	7	1	73	422.5	8	↓ MOL2 SDF SMILES Flexibase

11813660

Analogs

11813659

Draw Identity 99% 90% 80% 70%

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

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	1.53	-59.29	2	7	1	73	422.5	8	↓ MOL2 SDF SMILES Flexibase

11813663

Analogs

11813664
14888352
14888354

Draw Identity 99% 90% 80% 70%

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

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)	1.88	-0.01	-54.11	2	9	1	92	446.572	10	↓ MOL2 SDF SMILES Flexibase

11813664

Analogs

11813663

Draw Identity 99% 90% 80% 70%

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

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)	1.88	-0.03	-53.87	2	9	1	92	446.572	10	↓ MOL2 SDF SMILES Flexibase

11814114

Analogs

11814116
39353687
39353688

Draw Identity 99% 90% 80% 70%

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

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)	2.22	-1.25	-65.09	3	8	1	94	468.622	8	↓ MOL2 SDF SMILES Flexibase

11814116

Analogs

11814114

Draw Identity 99% 90% 80% 70%

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

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)	2.22	-1.27	-64.59	3	8	1	94	468.622	8	↓ MOL2 SDF SMILES Flexibase

11841850

Analogs

11841852

Draw Identity 99% 90% 80% 70%

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

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)	0.84	-0.92	-50.24	2	8	1	83	388.492	8	↓ MOL2 SDF SMILES Flexibase

11841852

Analogs

11841850

Draw Identity 99% 90% 80% 70%

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

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)	0.84	-0.94	-50.11	2	8	1	83	388.492	8	↓ MOL2 SDF SMILES Flexibase

11841865

Analogs

39379325
39379326

Draw Identity 99% 90% 80% 70%

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

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)	0.44	-3.59	-69.44	2	10	1	109	454.573	9	↓ MOL2 SDF SMILES Flexibase

11842084

Analogs

11789208

Draw Identity 99% 90% 80% 70%

Popular Name: 3-isopropyl-7-[(3,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepi 3-isopropyl-7-[(3,4,5-trimethoxy…

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)	1.81	2.33	-67.36	1	7	1	63	361.466	6	↓ MOL2 SDF SMILES Flexibase

11973481

Analogs

11973489
12164494
12164497

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…

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)	1.23	-1.27	-72.77	3	8	1	94	402.519	7	↓ MOL2 SDF SMILES Flexibase

11973489

Analogs

12164494
12164497
11973481

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…

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)	1.23	-1.65	-62.29	3	8	1	94	402.519	7	↓ MOL2 SDF SMILES Flexibase

11973810

Analogs

Draw Identity 99% 90% 80% 70%

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

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)	2.12	0.07	-51.17	2	5	1	55	287.387	3	↓ MOL2 SDF SMILES Flexibase

11975451

Analogs

11975458
14958394
14958398
14995154
14995156

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)-2-methyl-propyl]met N-[(1R)-1-(7-benzyl-5,6,8,9-tetr…

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	-3.59	-67.25	2	7	1	81	378.522	6	↓ MOL2 SDF SMILES Flexibase

11975458

Analogs

14958394
14958398
14995154
14995156
19839465

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)-2-methyl-propyl]met N-[(1S)-1-(7-benzyl-5,6,8,9-tetr…

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	-3.87	-64.67	2	7	1	81	378.522	6	↓ MOL2 SDF SMILES Flexibase

11978013

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-[(3-isopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]phenoxy]ethano 2-[3-[(3-isopropyl-5,6,8,9-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)	1.58	-0.96	-59.02	2	6	1	65	331.44	6	↓ MOL2 SDF SMILES Flexibase

11978113

Analogs

11978116

Draw Identity 99% 90% 80% 70%

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

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)	1.25	-0.7	-76.3	3	9	1	103	432.545	8	↓ MOL2 SDF SMILES Flexibase

11978116

Analogs

11978113

Draw Identity 99% 90% 80% 70%

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

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)	1.25	-0.97	-76.66	3	9	1	103	432.545	8	↓ MOL2 SDF SMILES Flexibase

11995451

Analogs

Draw Identity 99% 90% 80% 70%

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

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)	0.74	-0.93	-65.25	2	6	1	64	334.831	4	↓ MOL2 SDF SMILES Flexibase

11995902

Analogs

Draw Identity 99% 90% 80% 70%

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

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)	2.77	-0.39	-56.13	2	5	1	55	321.832	3	↓ MOL2 SDF SMILES Flexibase

11997292

Analogs

11997294

Draw Identity 99% 90% 80% 70%

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

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	-3.24	-54.24	2	9	1	100	438.574	8	↓ MOL2 SDF SMILES Flexibase

11997294

Analogs

11997292

Draw Identity 99% 90% 80% 70%

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

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	-3.19	-56.9	2	9	1	100	438.574	8	↓ MOL2 SDF SMILES Flexibase

11999517

Analogs

11999519
12041737
12041740
19744830
19744832

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)-3-methyl-butyl]-2-m N-[(1S)-1-(7-benzyl-5,6,8,9-tetr…

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)	1.84	-0.23	-57	2	7	1	73	386.52	8	↓ MOL2 SDF SMILES Flexibase

11999519

Analogs

12041737
12041740
19744830
19744832
11999517

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)-3-methyl-butyl]-2-m N-[(1R)-1-(7-benzyl-5,6,8,9-tetr…

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)	1.84	-0.24	-56.92	2	7	1	73	386.52	8	↓ MOL2 SDF SMILES Flexibase

12000389

Analogs

12000393

Draw Identity 99% 90% 80% 70%

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

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)	2.44	0.18	-62.29	2	7	1	73	400.547	8	↓ MOL2 SDF SMILES Flexibase

12000393

Analogs

12000389

Draw Identity 99% 90% 80% 70%

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

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)	2.44	0.18	-62.42	2	7	1	73	400.547	8	↓ MOL2 SDF SMILES Flexibase

12003404

Analogs

Draw Identity 99% 90% 80% 70%

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

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)	1.58	-0.22	-63.76	2	7	1	73	372.493	7	↓ MOL2 SDF SMILES Flexibase

12028460

Analogs

Draw Identity 99% 90% 80% 70%

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

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)	0.75	-5.86	-55.31	3	8	1	102	380.494	6	↓ MOL2 SDF SMILES Flexibase

12030816

Analogs

12030821

Draw Identity 99% 90% 80% 70%

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

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)	1.39	-3.7	-58.9	2	8	1	91	408.548	7	↓ MOL2 SDF SMILES Flexibase

12030821

Analogs

12030816

Draw Identity 99% 90% 80% 70%

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

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)	1.39	-3.34	-60.39	2	8	1	91	408.548	7	↓ MOL2 SDF SMILES Flexibase

12031336

Analogs

12031340

Draw Identity 99% 90% 80% 70%

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

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)	1.81	-4.23	-68.7	2	7	1	81	424.616	7	↓ MOL2 SDF SMILES Flexibase

12031340

Analogs

12031336

Draw Identity 99% 90% 80% 70%

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

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)	1.81	-3.94	-71.63	2	7	1	81	424.616	7	↓ MOL2 SDF SMILES Flexibase

12034381

Analogs

12034383

Draw Identity 99% 90% 80% 70%

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

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)	0.65	0.06	-53.96	2	9	1	92	418.518	9	↓ MOL2 SDF SMILES Flexibase

12034383

Analogs

12034381

Draw Identity 99% 90% 80% 70%

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

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)	0.65	-0.52	-53.13	2	9	1	92	418.518	9	↓ MOL2 SDF SMILES Flexibase

12034441

Analogs

12034442

Draw Identity 99% 90% 80% 70%

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

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)	2.58	-0.81	-63.19	3	7	1	84	438.596	6	↓ MOL2 SDF SMILES Flexibase

12034442

Analogs

12034441

Draw Identity 99% 90% 80% 70%

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

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)	2.58	-0.47	-61.95	3	7	1	84	438.596	6	↓ MOL2 SDF SMILES Flexibase

12034962

Analogs

12034964

Draw Identity 99% 90% 80% 70%

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

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)	1.91	0.35	-45.31	2	8	1	83	416.546	8	↓ MOL2 SDF SMILES Flexibase

12034964

Analogs

12034962

Draw Identity 99% 90% 80% 70%

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

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)	1.91	0.34	-45.17	2	8	1	83	416.546	8	↓ MOL2 SDF SMILES Flexibase

12035137

Analogs

12035140

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…

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)	0.65	-1.61	-63.75	3	9	1	103	418.518	8	↓ MOL2 SDF SMILES Flexibase

12035140

Analogs

12035137

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…

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)	0.65	-1.59	-64.45	3	9	1	103	418.518	8	↓ MOL2 SDF SMILES Flexibase

12035905

Analogs

12035909
14885581
14885584
14993403
14993405

Draw Identity 99% 90% 80% 70%

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

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	-3.23	-56.66	2	10	1	109	468.6	9	↓ MOL2 SDF SMILES Flexibase

12035909

Analogs

14885581
14885584
14993403
14993405
12035905

Draw Identity 99% 90% 80% 70%

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

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	-3.17	-59.22	2	10	1	109	468.6	9	↓ MOL2 SDF SMILES Flexibase

12036352

Analogs

12036355
11869125
11869127

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)-2-methyl-propyl]pro N-[(1S)-1-(7-benzyl-5,6,8,9-tetr…

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)	2.20	-0.3	-54.97	2	6	1	64	356.494	6	↓ MOL2 SDF SMILES Flexibase

12036355

Analogs

12036352
11869125

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)-2-methyl-propyl]pro N-[(1R)-1-(7-benzyl-5,6,8,9-tetr…

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)	2.20	0.43	-54.83	2	6	1	64	356.494	6	↓ MOL2 SDF SMILES Flexibase

12036444

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(3,4-difluorophenyl)methyl]-3-isopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine 7-[(3,4-difluorophenyl)methyl]-3…

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)	2.43	3.28	-66.42	1	4	1	35	307.368	3	↓ MOL2 SDF SMILES Flexibase

12037315

Analogs

12037319

Draw Identity 99% 90% 80% 70%

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

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)	2.22	0.86	-43.96	2	8	1	83	416.546	8	↓ MOL2 SDF SMILES Flexibase

12037319

Analogs

12037315

Draw Identity 99% 90% 80% 70%

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

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)	2.22	0.83	-44.75	2	8	1	83	416.546	8	↓ MOL2 SDF SMILES Flexibase

12038078

Analogs

12038083

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[7-[(2-chloro-4,5-dimethoxy-phenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]d N-[(1R)-1-[7-[(2-chloro-4,5-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)	2.15	0.51	-55.83	2	8	1	83	450.991	8	↓ MOL2 SDF SMILES Flexibase

12038083

Analogs

12038078

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[7-[(2-chloro-4,5-dimethoxy-phenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]d N-[(1S)-1-[7-[(2-chloro-4,5-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)	2.15	0.53	-55.7	2	8	1	83	450.991	8	↓ MOL2 SDF SMILES Flexibase

12040581

Analogs

12040585

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[7-[(2-chloro-3,4-dimethoxy-phenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4]d N-[(1S)-1-[7-[(2-chloro-3,4-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)	2.29	0.57	-59.73	2	9	1	92	481.017	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 46737
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 = 46737 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=46737&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": "46737"        

    });
</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