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

13008078

Analogs

28244957
31668198

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]-3-fluoro-benzenes N-[2,4-difluoro-5-(6,7,8,9-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)	3.86	8.32	-16.14	1	6	0	77	422.432	4	↓ MOL2 SDF SMILES Flexibase

13009562

Analogs

25453564

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]-4-methoxy-benzene N-[2,4-difluoro-5-(6,7,8,9-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)	3.77	7.55	-14.33	1	7	0	86	434.468	5	↓ MOL2 SDF SMILES Flexibase

13262093

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[4-methoxy-3-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]sulfamoyl]phe (E)-3-[4-methoxy-3-[[3-(6,7,8,9-…

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)	3.47	8.62	-61.12	1	9	-1	126	467.527	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.47	8.69	-102.69	0	9	-2	128	466.519	7	↓ MOL2 SDF SMILES Flexibase

22758884

Analogs

25453552
25453564
25453594

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]benzenesulfon 4-chloro-N-[4-fluoro-3-(6,7,8,9-…

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)	4.30	8.91	-19.3	1	6	0	77	420.897	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.30	8.98	-38.91	0	6	-1	79	419.889	4	↓ MOL2 SDF SMILES Flexibase

22758888

Analogs

25453564

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]benzenesulfona 4-bromo-N-[4-fluoro-3-(6,7,8,9-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)	4.43	9.02	-19.28	1	6	0	77	465.348	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.43	9.09	-38.88	0	6	-1	79	464.34	4	↓ MOL2 SDF SMILES Flexibase

22758892

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]-4-nitro-benzenesulfon N-[4-fluoro-3-(6,7,8,9-tetrahydr…

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)	3.58	9.14	-36.52	0	9	-1	125	430.441	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.58	9.07	-23.33	1	9	0	123	431.449	5	↓ MOL2 SDF SMILES Flexibase

22758900

Analogs

25453608

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]sulfamoyl]phenyl]a N-[4-[[4-fluoro-3-(6,7,8,9-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)	2.84	7.15	-24.84	2	8	0	106	443.504	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	7.23	-50.21	1	8	-1	108	442.496	5	↓ MOL2 SDF SMILES Flexibase

22758908

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]-3-nitro-benz 4-chloro-N-[4-fluoro-3-(6,7,8,9-…

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)	4.19	9.38	-40.42	0	9	-1	125	464.886	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.19	9.3	-24.24	1	9	0	123	465.894	5	↓ MOL2 SDF SMILES Flexibase

22758912

Analogs

25453548
25453552
25453594

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]-4-methyl-benzenesulfo N-[4-fluoro-3-(6,7,8,9-tetrahydr…

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)	4.07	9.06	-19.12	1	6	0	77	400.479	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.07	9.13	-43.45	0	6	-1	79	399.471	4	↓ MOL2 SDF SMILES Flexibase

22758916

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-difluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]benzenesu 2,4-difluoro-N-[4-fluoro-3-(6,7,…

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)	3.88	8.48	-18.21	1	6	0	77	422.432	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.88	8.55	-41.57	0	6	-1	79	421.424	4	↓ MOL2 SDF SMILES Flexibase

22758919

Analogs

25453548
25453552

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]benzenesulfon 3-fluoro-N-[4-fluoro-3-(6,7,8,9-…

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)	3.76	8.32	-19.22	1	6	0	77	404.442	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.76	8.39	-43.82	0	6	-1	79	403.434	4	↓ MOL2 SDF SMILES Flexibase

22758923

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-difluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]benzenesu 3,5-difluoro-N-[4-fluoro-3-(6,7,…

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)	3.88	8.6	-37.09	0	6	-1	79	421.424	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.88	8.53	-19.47	1	6	0	77	422.432	4	↓ MOL2 SDF SMILES Flexibase

22758931

Analogs

25453548
25453594

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]-2,4,6-trimethyl-benze N-[4-fluoro-3-(6,7,8,9-tetrahydr…

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)	4.83	9.91	-17.87	1	6	0	77	428.533	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.83	9.98	-41.27	0	6	-1	79	427.525	4	↓ MOL2 SDF SMILES Flexibase

22758935

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4-dichloro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]benzenesu 3,4-dichloro-N-[4-fluoro-3-(6,7,…

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)	4.91	9.3	-37.4	0	6	-1	79	454.334	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.91	9.23	-19	1	6	0	77	455.342	4	↓ MOL2 SDF SMILES Flexibase

22758939

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]sulfamoyl]benzoic 3-[[4-fluoro-3-(6,7,8,9-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)	3.51	7.87	-56.47	1	8	-1	117	429.453	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	7.94	-102.68	0	8	-2	119	428.445	5	↓ MOL2 SDF SMILES Flexibase

22758942

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4-difluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]benzenesu 3,4-difluoro-N-[4-fluoro-3-(6,7,…

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)	3.88	8.37	-20.22	1	6	0	77	422.432	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.88	8.44	-37.07	0	6	-1	79	421.424	4	↓ MOL2 SDF SMILES Flexibase

22758946

Analogs

31668198

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5-dichloro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]benzenesu 2,5-dichloro-N-[4-fluoro-3-(6,7,…

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)	4.91	9.51	-42.21	0	6	-1	79	454.334	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.91	9.44	-18.6	1	6	0	77	455.342	4	↓ MOL2 SDF SMILES Flexibase

22758950

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]-3-(trifluoromethyl)be N-[4-fluoro-3-(6,7,8,9-tetrahydr…

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)	4.50	9.27	-22.51	1	6	0	77	454.449	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.50	9.34	-42.24	0	6	-1	79	453.441	5	↓ MOL2 SDF SMILES Flexibase

22758961

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]-2-(trifluoromethyl)be N-[4-fluoro-3-(6,7,8,9-tetrahydr…

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)	4.47	9.8	-46.12	0	6	-1	79	453.441	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.47	9.71	-19.1	1	6	0	77	454.449	5	↓ MOL2 SDF SMILES Flexibase

22758964

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]benzenesulfon 2-fluoro-N-[4-fluoro-3-(6,7,8,9-…

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)	3.74	8.4	-19.56	1	6	0	77	404.442	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.74	8.47	-47.82	0	6	-1	79	403.434	4	↓ MOL2 SDF SMILES Flexibase

22758969

Analogs

31668198

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]benzenesulfon 3-chloro-N-[4-fluoro-3-(6,7,8,9-…

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)	4.28	8.78	-18.79	1	6	0	77	420.897	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.28	8.85	-43.52	0	6	-1	79	419.889	4	↓ MOL2 SDF SMILES Flexibase

22758973

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]-5-(trifluoro 2-chloro-N-[4-fluoro-3-(6,7,8,9-…

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)	5.13	9.99	-42	0	6	-1	79	487.886	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.13	9.92	-19.6	1	6	0	77	488.894	5	↓ MOL2 SDF SMILES Flexibase

22758977

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]-2,5-dimethyl-benzenes N-[4-fluoro-3-(6,7,8,9-tetrahydr…

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)	4.45	9.77	-20.56	1	6	0	77	414.506	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.45	9.83	-45.64	0	6	-1	79	413.498	4	↓ MOL2 SDF SMILES Flexibase

22758981

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]-3,4-dimethyl-benzenes N-[4-fluoro-3-(6,7,8,9-tetrahydr…

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)	4.45	9.74	-19.22	1	6	0	77	414.506	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.45	9.81	-44.55	0	6	-1	79	413.498	4	↓ MOL2 SDF SMILES Flexibase

22758985

Analogs

31668198

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-fluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]benz 3-chloro-4-fluoro-N-[4-fluoro-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)	4.39	8.82	-19.52	1	6	0	77	438.887	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.39	8.89	-37.11	0	6	-1	79	437.879	4	↓ MOL2 SDF SMILES Flexibase

22758989

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-acetyl-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]benzenesulfon 3-acetyl-N-[4-fluoro-3-(6,7,8,9-…

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)	3.50	8.62	-25.71	1	7	0	94	428.489	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	8.7	-55.84	0	7	-1	96	427.481	5	↓ MOL2 SDF SMILES Flexibase

22758993

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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)	4.17	9.97	-21.94	1	8	0	103	458.515	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.17	10.04	-40.56	0	8	-1	105	457.507	7	↓ MOL2 SDF SMILES Flexibase

22758997

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,3-dichloro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]benzenesu 2,3-dichloro-N-[4-fluoro-3-(6,7,…

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)	4.89	9.43	-42.37	0	6	-1	79	454.334	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.89	9.36	-17.96	1	6	0	77	455.342	4	↓ MOL2 SDF SMILES Flexibase

22759001

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-tert-butyl-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]benzenesu 4-tert-butyl-N-[4-fluoro-3-(6,7,…

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)	5.33	10.73	-18.68	1	6	0	77	442.56	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.33	10.8	-43.16	0	6	-1	79	441.552	5	↓ MOL2 SDF SMILES Flexibase

22759005

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]-4-isopropyl-benzenesu N-[4-fluoro-3-(6,7,8,9-tetrahydr…

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)	5.14	10.34	-18.7	1	6	0	77	428.533	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.14	10.41	-42.96	0	6	-1	79	427.525	5	↓ MOL2 SDF SMILES Flexibase

22759009

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]-N,N-dimethyl-benzene N'-[4-fluoro-3-(6,7,8,9-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)	2.94	6.55	-45.39	0	9	-1	116	492.578	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	6.48	-25.59	1	9	0	114	493.586	6	↓ MOL2 SDF SMILES Flexibase

22759013

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]sulfamoyl]-4-methoxy- 3-[[4-fluoro-3-(6,7,8,9-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)	3.52	7.78	-65.52	1	9	-1	126	459.479	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	7.85	-110.87	0	9	-2	128	458.471	6	↓ MOL2 SDF SMILES Flexibase

22759021

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]-4-methoxy-ben 3-bromo-N-[4-fluoro-3-(6,7,8,9-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)	4.42	8.38	-20.3	1	7	0	86	495.374	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.42	8.45	-41.09	0	7	-1	88	494.366	5	↓ MOL2 SDF SMILES Flexibase

22759025

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,3,4-trifluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]benzen 2,3,4-trifluoro-N-[4-fluoro-3-(6…

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)	3.97	8.61	-40.16	0	6	-1	79	439.414	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.97	8.54	-18.86	1	6	0	77	440.422	4	↓ MOL2 SDF SMILES Flexibase

22759029

Analogs

31668198

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-dichloro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]benzenesu 3,5-dichloro-N-[4-fluoro-3-(6,7,…

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)	4.91	9.49	-37.32	0	6	-1	79	454.334	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.91	9.42	-18.7	1	6	0	77	455.342	4	↓ MOL2 SDF SMILES Flexibase

22759033

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]benzenesulfona 3-bromo-N-[4-fluoro-3-(6,7,8,9-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)	4.41	8.88	-18.71	1	6	0	77	465.348	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.41	8.95	-43.36	0	6	-1	79	464.34	4	↓ MOL2 SDF SMILES Flexibase

22759037

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-cyano-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]benzenesulfona 3-cyano-N-[4-fluoro-3-(6,7,8,9-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)	3.36	8.71	-42.94	0	7	-1	103	410.454	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.36	8.64	-25.52	1	7	0	101	411.462	4	↓ MOL2 SDF SMILES Flexibase

22759041

Analogs

25453548
25453552
25453594

Draw Identity 99% 90% 80% 70%

Popular Name: 4-cyano-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]benzenesulfona 4-cyano-N-[4-fluoro-3-(6,7,8,9-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)	3.38	8.86	-38.36	0	7	-1	103	410.454	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.38	8.79	-22.42	1	7	0	101	411.462	4	↓ MOL2 SDF SMILES Flexibase

22759045

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-fluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]benz 4-chloro-2-fluoro-N-[4-fluoro-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)	4.39	9	-41.98	0	6	-1	79	437.879	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.39	8.93	-17.93	1	6	0	77	438.887	4	↓ MOL2 SDF SMILES Flexibase

22759048

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]-3-methyl-benz 4-bromo-N-[4-fluoro-3-(6,7,8,9-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	9.5	-19.6	1	6	0	77	479.375	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.81	9.57	-40.45	0	6	-1	79	478.367	4	↓ MOL2 SDF SMILES Flexibase

22759053

Analogs

25453608

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-[[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]sulfamoyl]-2-metho N-[5-[[4-fluoro-3-(6,7,8,9-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)	2.83	6.7	-26.55	2	9	0	115	473.53	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	6.78	-55.46	1	9	-1	117	472.522	6	↓ MOL2 SDF SMILES Flexibase

22759057

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]-4-(trifluoromethoxy)b N-[4-fluoro-3-(6,7,8,9-tetrahydr…

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)	4.59	8.19	-20	1	7	0	86	470.448	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.59	8.26	-38.5	0	7	-1	88	469.44	6	↓ MOL2 SDF SMILES Flexibase

22759074

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]-2-methoxy-ben 5-bromo-N-[4-fluoro-3-(6,7,8,9-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)	4.42	8.75	-21.54	1	7	0	86	495.374	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.42	8.82	-48.16	0	7	-1	88	494.366	5	↓ MOL2 SDF SMILES Flexibase

22759090

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]sulfamoyl]benzoic 4-[[4-fluoro-3-(6,7,8,9-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)	3.54	8.02	-66.09	1	8	-1	117	429.453	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	8.09	-99.29	0	8	-2	119	428.445	5	↓ MOL2 SDF SMILES Flexibase

22759093

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]-3,4-dimethoxy-benzene N-[4-fluoro-3-(6,7,8,9-tetrahydr…

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)	3.27	7.64	-22.21	1	8	0	95	446.504	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.27	7.71	-43.66	0	8	-1	97	445.496	6	↓ MOL2 SDF SMILES Flexibase

22759104

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]sulfamoyl]phenyl]p 3-[4-[[4-fluoro-3-(6,7,8,9-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)	3.57	9.63	-63.13	1	8	-1	117	457.507	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.57	9.7	-95.52	0	8	-2	119	456.499	7	↓ MOL2 SDF SMILES Flexibase

22759108

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]sulfamoyl]-4,5-dimeth 3-[[4-fluoro-3-(6,7,8,9-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)	4.29	9.41	-70.13	1	8	-1	117	457.507	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.29	9.47	-110.11	0	8	-2	119	456.499	5	↓ MOL2 SDF SMILES Flexibase

22759111

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5-difluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]benzenesu 2,5-difluoro-N-[4-fluoro-3-(6,7,…

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)	3.88	8.55	-44.75	0	6	-1	79	421.424	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.88	8.48	-19.8	1	6	0	77	422.432	4	↓ MOL2 SDF SMILES Flexibase

22759127

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]-4-methyl-5-n 3-chloro-N-[4-fluoro-3-(6,7,8,9-…

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)	4.57	10.01	-39.62	0	9	-1	125	478.913	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.57	9.94	-20.42	1	9	0	123	479.921	5	↓ MOL2 SDF SMILES Flexibase

22759131

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,5-a]azepin-3-yl)phenyl]-2-methyl-benz 5-bromo-N-[4-fluoro-3-(6,7,8,9-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	9.37	-19.43	1	6	0	77	479.375	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.81	9.44	-41.51	0	6	-1	79	478.367	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 108528
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 = 108528 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=108528&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": "108528"        

    });
</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