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

70112117

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-N-[(1R,2S,4S)-2,4-dimethylcyclohexyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-N-[(1R,2S,4S)-2,4-dimethylc…

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	10.83	-28.74	2	2	1	26	288.455	2	↓ MOL2 SDF SMILES Flexibase

70112118

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-N-[(1R,2S,4S)-2,4-dimethylcyclohexyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-N-[(1R,2S,4S)-2,4-dimethylc…

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	10.46	-30.58	2	2	1	26	288.455	2	↓ MOL2 SDF SMILES Flexibase

70112119

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-N-[(1S,2S,4S)-2,4-dimethylcyclohexyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-N-[(1S,2S,4S)-2,4-dimethylc…

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	10.36	-31.24	2	2	1	26	288.455	2	↓ MOL2 SDF SMILES Flexibase

70112120

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-N-[(1S,2S,4S)-2,4-dimethylcyclohexyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-N-[(1S,2S,4S)-2,4-dimethylc…

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	10.59	-31.3	2	2	1	26	288.455	2	↓ MOL2 SDF SMILES Flexibase

70112583

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-8-bromo-N-[(1S,2R,4R)-2,4-dimethylcyclohexyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-bromo-N-[(1S,2R,4R)-2,4-d…

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)	4.13	10.7	-32.73	2	2	1	26	353.324	2	↓ MOL2 SDF SMILES Flexibase

70112584

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-8-bromo-N-[(1S,2R,4S)-2,4-dimethylcyclohexyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-bromo-N-[(1S,2R,4S)-2,4-d…

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)	4.13	10.29	-35.23	2	2	1	26	353.324	2	↓ MOL2 SDF SMILES Flexibase

70112585

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-8-bromo-N-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-bromo-N-[(1R,2R,4R)-2,4-d…

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)	4.13	10.24	-35.43	2	2	1	26	353.324	2	↓ MOL2 SDF SMILES Flexibase

70112586

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-8-bromo-N-[(1R,2R,4S)-2,4-dimethylcyclohexyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-bromo-N-[(1R,2R,4S)-2,4-d…

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)	4.13	10.01	-35.54	2	2	1	26	353.324	2	↓ MOL2 SDF SMILES Flexibase

37185990

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-N-cyclohexyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-N-cyclohexyl-9-methyl-2,3,4…

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	9.34	-31.4	2	2	1	26	260.401	2	↓ MOL2 SDF SMILES Flexibase

37185991

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-N-cyclohexyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-N-cyclohexyl-9-methyl-2,3,4…

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	9.34	-31.38	2	2	1	26	260.401	2	↓ MOL2 SDF SMILES Flexibase

37201572

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-8-bromo-N-(4-methylcyclohexyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-bromo-N-(4-methylcyclohex…

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)	3.65	9.82	-35.97	2	2	1	26	339.297	2	↓ MOL2 SDF SMILES Flexibase

37201573

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-8-bromo-N-(4-methylcyclohexyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-8-bromo-N-(4-methylcyclohex…

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)	3.65	9.61	-35.94	2	2	1	26	339.297	2	↓ MOL2 SDF SMILES Flexibase

37201574

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-9-methyl-N-(4-methylcyclohexyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-9-methyl-N-(4-methylcyclohe…

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	9.73	-31.94	2	2	1	26	274.428	2	↓ MOL2 SDF SMILES Flexibase

37201575

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-9-methyl-N-(4-methylcyclohexyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-9-methyl-N-(4-methylcyclohe…

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	9.73	-31.93	2	2	1	26	274.428	2	↓ MOL2 SDF SMILES Flexibase

37201927

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(5S)-8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]cyclohexanol 4-[[(5S)-8-bromo-2,3,4,5-tetrahy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.26	6	-34.83	3	3	1	46	341.269	2	↓ MOL2 SDF SMILES Flexibase

37201928

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(5R)-8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]cyclohexanol 4-[[(5R)-8-bromo-2,3,4,5-tetrahy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.26	5.89	-40.2	3	3	1	46	341.269	2	↓ MOL2 SDF SMILES Flexibase

37201929

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]cyclohexanol 4-[[(5S)-9-methyl-2,3,4,5-tetrah…

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	6	-35.6	3	3	1	46	276.4	2	↓ MOL2 SDF SMILES Flexibase

37201930

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(5R)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]cyclohexanol 4-[[(5R)-9-methyl-2,3,4,5-tetrah…

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	6.14	-31.51	3	3	1	46	276.4	2	↓ MOL2 SDF SMILES Flexibase

37211545

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-8-bromo-N-[(1S,2R)-2-methylcyclohexyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-bromo-N-[(1S,2R)-2-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)	4.12	9.69	-34.62	2	2	1	26	339.297	2	↓ MOL2 SDF SMILES Flexibase

37211546

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-8-bromo-N-[(1S,2S)-2-methylcyclohexyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-bromo-N-[(1S,2S)-2-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)	4.12	9.87	-34.69	2	2	1	26	339.297	2	↓ MOL2 SDF SMILES Flexibase

37211547

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-8-bromo-N-[(1R,2R)-2-methylcyclohexyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-bromo-N-[(1R,2R)-2-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)	4.12	9.63	-35.02	2	2	1	26	339.297	2	↓ MOL2 SDF SMILES Flexibase

37211548

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-8-bromo-N-[(1R,2S)-2-methylcyclohexyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-bromo-N-[(1R,2S)-2-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)	4.12	9.66	-34.06	2	2	1	26	339.297	2	↓ MOL2 SDF SMILES Flexibase

37211549

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-9-methyl-N-[(1R,2S)-2-methylcyclohexyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-9-methyl-N-[(1R,2S)-2-methy…

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	9.82	-30.64	2	2	1	26	274.428	2	↓ MOL2 SDF SMILES Flexibase

37211550

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-9-methyl-N-[(1R,2S)-2-methylcyclohexyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-9-methyl-N-[(1R,2S)-2-methy…

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	9.79	-30.12	2	2	1	26	274.428	2	↓ MOL2 SDF SMILES Flexibase

37211551

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-9-methyl-N-[(1S,2S)-2-methylcyclohexyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-9-methyl-N-[(1S,2S)-2-methy…

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	9.75	-30.86	2	2	1	26	274.428	2	↓ MOL2 SDF SMILES Flexibase

37211552

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-9-methyl-N-[(1S,2S)-2-methylcyclohexyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-9-methyl-N-[(1S,2S)-2-methy…

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	9.98	-30.79	2	2	1	26	274.428	2	↓ MOL2 SDF SMILES Flexibase

37215025

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-8-bromo-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-bromo-N-[(1S,2R,3R)-2,3-d…

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)	4.36	10.16	-35.12	2	2	1	26	353.324	2	↓ MOL2 SDF SMILES Flexibase

37215026

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-8-bromo-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-bromo-N-[(1S,2R,3S)-2,3-d…

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)	4.36	10.56	-32.78	2	2	1	26	353.324	2	↓ MOL2 SDF SMILES Flexibase

37215027

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-8-bromo-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-bromo-N-[(1R,2R,3R)-2,3-d…

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)	4.36	9.88	-35.13	2	2	1	26	353.324	2	↓ MOL2 SDF SMILES Flexibase

37215028

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-8-bromo-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-bromo-N-[(1R,2R,3S)-2,3-d…

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)	4.36	10.1	-35.51	2	2	1	26	353.324	2	↓ MOL2 SDF SMILES Flexibase

37215029

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-N-[(1R,2S,3S)-2,3-dimethylc…

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)	3.98	10.28	-31.06	2	2	1	26	288.455	2	↓ MOL2 SDF SMILES Flexibase

37215030

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-N-[(1R,2S,3S)-2,3-dimethylc…

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)	3.98	10.26	-30.44	2	2	1	26	288.455	2	↓ MOL2 SDF SMILES Flexibase

37215031

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5S)-N-[(1S,2S,3S)-2,3-dimethylc…

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)	3.98	10	-30.99	2	2	1	26	288.455	2	↓ MOL2 SDF SMILES Flexibase

37215032

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-N-[(1S,2S,3S)-2,3-dimethylc…

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)	3.98	10.23	-30.9	2	2	1	26	288.455	2	↓ MOL2 SDF SMILES Flexibase

37294762

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-8-bromo-N-[(1S,2R)-2-ethylcyclohexyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-bromo-N-[(1S,2R)-2-ethylc…

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)	4.62	10.72	-32.77	2	2	1	26	353.324	3	↓ MOL2 SDF SMILES Flexibase

37294763

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-8-bromo-N-[(1S,2S)-2-ethylcyclohexyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-bromo-N-[(1S,2S)-2-ethylc…

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)	4.62	10.51	-35.14	2	2	1	26	353.324	3	↓ MOL2 SDF SMILES Flexibase

37294764

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-8-bromo-N-[(1R,2R)-2-ethylcyclohexyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-bromo-N-[(1R,2R)-2-ethylc…

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)	4.62	10.28	-35.69	2	2	1	26	353.324	3	↓ MOL2 SDF SMILES Flexibase

37294765

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-8-bromo-N-[(1R,2S)-2-ethylcyclohexyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-bromo-N-[(1R,2S)-2-ethylc…

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)	4.62	10.39	-35.24	2	2	1	26	353.324	3	↓ MOL2 SDF SMILES Flexibase

37294766

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-N-[(1S,2R)-2-ethylcyclohexyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-N-[(1S,2R)-2-ethylcyclohexy…

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)	4.24	10.85	-28.84	2	2	1	26	288.455	3	↓ MOL2 SDF SMILES Flexibase

37294767

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-N-[(1S,2S)-2-ethylcyclohexyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-N-[(1S,2S)-2-ethylcyclohexy…

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)	4.24	10.64	-31.03	2	2	1	26	288.455	3	↓ MOL2 SDF SMILES Flexibase

37294768

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-N-[(1R,2R)-2-ethylcyclohexyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-N-[(1R,2R)-2-ethylcyclohexy…

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)	4.24	10.4	-31.41	2	2	1	26	288.455	3	↓ MOL2 SDF SMILES Flexibase

37294769

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-N-[(1R,2S)-2-ethylcyclohexyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-N-[(1R,2S)-2-ethylcyclohexy…

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)	4.24	10.52	-30.95	2	2	1	26	288.455	3	↓ MOL2 SDF SMILES Flexibase

37321372

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-3-[[(5S)-8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]cyclohexanol (1S,3R)-3-[[(5S)-8-bromo-2,3,4,5…

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)	2.49	5.86	-37.73	3	3	1	46	341.269	2	↓ MOL2 SDF SMILES Flexibase

37321373

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-3-[[(5R)-8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]cyclohexanol (1S,3R)-3-[[(5R)-8-bromo-2,3,4,5…

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)	2.49	5.89	-35.8	3	3	1	46	341.269	2	↓ MOL2 SDF SMILES Flexibase

37321374

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-3-[[(5S)-8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]cyclohexanol (1S,3S)-3-[[(5S)-8-bromo-2,3,4,5…

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)	2.49	6.03	-35.58	3	3	1	46	341.269	2	↓ MOL2 SDF SMILES Flexibase

37321375

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-3-[[(5R)-8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]cyclohexanol (1S,3S)-3-[[(5R)-8-bromo-2,3,4,5…

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)	2.49	6	-36.5	3	3	1	46	341.269	2	↓ MOL2 SDF SMILES Flexibase

37321380

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-3-[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]cyclohexanol (1S,3R)-3-[[(5S)-9-methyl-2,3,4,…

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)	2.11	5.99	-33.57	3	3	1	46	276.4	2	↓ MOL2 SDF SMILES Flexibase

37321381

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-3-[[(5R)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]cyclohexanol (1S,3R)-3-[[(5R)-9-methyl-2,3,4,…

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)	2.11	6	-32.1	3	3	1	46	276.4	2	↓ MOL2 SDF SMILES Flexibase

37321382

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-3-[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]cyclohexanol (1S,3S)-3-[[(5S)-9-methyl-2,3,4,…

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)	2.11	6.16	-32	3	3	1	46	276.4	2	↓ MOL2 SDF SMILES Flexibase

37321383

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-3-[[(5R)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]cyclohexanol (1S,3S)-3-[[(5R)-9-methyl-2,3,4,…

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)	2.11	6.13	-32.6	3	3	1	46	276.4	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 524282
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 = 524282 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=524282&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": "524282"        

    });
</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