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

69989121

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[(1-isopropylpyrazol-3-yl)methyl]-N-propyl-cycloheptanamine (1R,2R)-2-[(1-isopropylpyrazol-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)	4.48	9.71	-39.72	2	3	1	34	278.464	6	↓ MOL2 SDF SMILES Flexibase

69989122

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(1-isopropylpyrazol-3-yl)methyl]-N-propyl-cycloheptanamine (1S,2R)-2-[(1-isopropylpyrazol-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)	4.48	9.79	-40.55	2	3	1	34	278.464	6	↓ MOL2 SDF SMILES Flexibase

69989124

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[(1-isopropylpyrazol-3-yl)methyl]-N-propyl-cycloheptanamine (1R,2S)-2-[(1-isopropylpyrazol-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)	4.48	9.47	-39.96	2	3	1	34	278.464	6	↓ MOL2 SDF SMILES Flexibase

69989126

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(1-isopropylpyrazol-3-yl)methyl]-N-propyl-cycloheptanamine (1S,2S)-2-[(1-isopropylpyrazol-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)	4.48	9.33	-41.04	2	3	1	34	278.464	6	↓ MOL2 SDF SMILES Flexibase

69990883

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-3-[(1-isopropylpyrazol-3-yl)methyl]-N-propyl-cycloheptanamine (1R,3S)-3-[(1-isopropylpyrazol-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)	4.25	9.4	-40.97	2	3	1	34	278.464	6	↓ MOL2 SDF SMILES Flexibase

69990885

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-3-[(1-isopropylpyrazol-3-yl)methyl]-N-propyl-cycloheptanamine (1S,3S)-3-[(1-isopropylpyrazol-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)	4.25	9.44	-40.55	2	3	1	34	278.464	6	↓ MOL2 SDF SMILES Flexibase

69990887

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-3-[(1-isopropylpyrazol-3-yl)methyl]-N-propyl-cycloheptanamine (1R,3R)-3-[(1-isopropylpyrazol-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)	4.25	9.1	-40.92	2	3	1	34	278.464	6	↓ MOL2 SDF SMILES Flexibase

69990890

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-3-[(1-isopropylpyrazol-3-yl)methyl]-N-propyl-cycloheptanamine (1S,3R)-3-[(1-isopropylpyrazol-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)	4.25	9.07	-39.9	2	3	1	34	278.464	6	↓ MOL2 SDF SMILES Flexibase

69996565

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]cycloheptanamine (1S,2S)-2-[[1-[(1R)-1-methylprop…

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)	3.20	6.61	-44.78	3	3	1	45	250.41	4	↓ MOL2 SDF SMILES Flexibase

69996567

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]cycloheptanamine (1S,2S)-2-[[1-[(1S)-1-methylprop…

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)	3.20	6.59	-44.71	3	3	1	45	250.41	4	↓ MOL2 SDF SMILES Flexibase

69996569

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]cycloheptanamine (1S,2R)-2-[[1-[(1R)-1-methylprop…

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)	3.20	6.93	-47.28	3	3	1	45	250.41	4	↓ MOL2 SDF SMILES Flexibase

69996572

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]cycloheptanamine (1S,2R)-2-[[1-[(1S)-1-methylprop…

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)	3.20	6.91	-47.28	3	3	1	45	250.41	4	↓ MOL2 SDF SMILES Flexibase

69996579

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-N-methyl-cycloheptanamine (1S,2S)-2-[[1-(1-ethylpropyl)pyr…

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)	4.61	9.33	-40.69	2	3	1	34	278.464	6	↓ MOL2 SDF SMILES Flexibase

69996581

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-N-methyl-cycloheptanamine (1S,2R)-2-[[1-(1-ethylpropyl)pyr…

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)	4.61	9.74	-40.33	2	3	1	34	278.464	6	↓ MOL2 SDF SMILES Flexibase

69996582

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-N-methyl-cycloheptanamine (1R,2S)-2-[[1-(1-ethylpropyl)pyr…

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)	4.61	9.49	-39.44	2	3	1	34	278.464	6	↓ MOL2 SDF SMILES Flexibase

69996583

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-N-methyl-cycloheptanamine (1R,2R)-2-[[1-(1-ethylpropyl)pyr…

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)	4.61	9.69	-39.42	2	3	1	34	278.464	6	↓ MOL2 SDF SMILES Flexibase

69996591

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N-methyl-2-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]cycloheptanamine (1S,2S)-N-methyl-2-[[1-[(1R)-1-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)	4.11	8.38	-41.77	2	3	1	34	264.437	5	↓ MOL2 SDF SMILES Flexibase

69996593

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N-methyl-2-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]cycloheptanamine (1S,2S)-N-methyl-2-[[1-[(1S)-1-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)	4.11	8.36	-41.75	2	3	1	34	264.437	5	↓ MOL2 SDF SMILES Flexibase

69996594

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N-methyl-2-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]cycloheptanamine (1S,2R)-N-methyl-2-[[1-[(1R)-1-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)	4.11	8.79	-41.35	2	3	1	34	264.437	5	↓ MOL2 SDF SMILES Flexibase

69996597

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N-methyl-2-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]cycloheptanamine (1S,2R)-N-methyl-2-[[1-[(1S)-1-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)	4.11	8.77	-41.38	2	3	1	34	264.437	5	↓ MOL2 SDF SMILES Flexibase

69996605

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N-ethyl-2-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]cycloheptanamine (1S,2S)-N-ethyl-2-[[1-(1-ethylpr…

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)	4.99	10.17	-39.07	2	3	1	34	292.491	7	↓ MOL2 SDF SMILES Flexibase

69996607

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N-ethyl-2-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]cycloheptanamine (1S,2R)-N-ethyl-2-[[1-(1-ethylpr…

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)	4.99	10.58	-38.55	2	3	1	34	292.491	7	↓ MOL2 SDF SMILES Flexibase

69996608

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N-ethyl-2-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]cycloheptanamine (1R,2S)-N-ethyl-2-[[1-(1-ethylpr…

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)	4.99	10.32	-37.8	2	3	1	34	292.491	7	↓ MOL2 SDF SMILES Flexibase

69996610

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-N-ethyl-2-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]cycloheptanamine (1R,2R)-N-ethyl-2-[[1-(1-ethylpr…

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)	4.99	10.54	-38.01	2	3	1	34	292.491	7	↓ MOL2 SDF SMILES Flexibase

69996617

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N-ethyl-2-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]cycloheptanamine (1S,2S)-N-ethyl-2-[[1-[(1R)-1-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)	4.48	9.22	-40.11	2	3	1	34	278.464	6	↓ MOL2 SDF SMILES Flexibase

69996619

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N-ethyl-2-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]cycloheptanamine (1S,2S)-N-ethyl-2-[[1-[(1S)-1-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)	4.48	9.2	-40.12	2	3	1	34	278.464	6	↓ MOL2 SDF SMILES Flexibase

69996620

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N-ethyl-2-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]cycloheptanamine (1S,2R)-N-ethyl-2-[[1-[(1R)-1-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)	4.48	9.62	-39.58	2	3	1	34	278.464	6	↓ MOL2 SDF SMILES Flexibase

69996622

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N-ethyl-2-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]cycloheptanamine (1S,2R)-N-ethyl-2-[[1-[(1S)-1-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)	4.48	9.61	-39.59	2	3	1	34	278.464	6	↓ MOL2 SDF SMILES Flexibase

69996623

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]-N-propyl-cycloheptanamine (1R,2R)-2-[[1-[(1S)-1-methylprop…

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)	4.99	10.34	-39.51	2	3	1	34	292.491	7	↓ MOL2 SDF SMILES Flexibase

69996625

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]-N-propyl-cycloheptanamine (1S,2R)-2-[[1-[(1S)-1-methylprop…

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)	4.99	10.42	-40.39	2	3	1	34	292.491	7	↓ MOL2 SDF SMILES Flexibase

69996626

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]-N-propyl-cycloheptanamine (1R,2S)-2-[[1-[(1S)-1-methylprop…

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)	4.99	10.1	-39.78	2	3	1	34	292.491	7	↓ MOL2 SDF SMILES Flexibase

69996628

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]-N-propyl-cycloheptanamine (1S,2S)-2-[[1-[(1S)-1-methylprop…

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)	4.99	9.96	-40.98	2	3	1	34	292.491	7	↓ MOL2 SDF SMILES Flexibase

70002554

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]cycloheptanol (1S,2S)-2-[[1-[(1R)-1-methylprop…

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)	3.69	5.98	-5.78	1	3	0	38	250.386	4	↓ MOL2 SDF SMILES Flexibase

70002555

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]cycloheptanol (1S,2S)-2-[[1-[(1S)-1-methylprop…

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)	3.69	5.96	-5.81	1	3	0	38	250.386	4	↓ MOL2 SDF SMILES Flexibase

70002556

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]cycloheptanol (1S,2R)-2-[[1-[(1R)-1-methylprop…

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)	3.69	6.39	-5.67	1	3	0	38	250.386	4	↓ MOL2 SDF SMILES Flexibase

70002557

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]cycloheptanol (1S,2R)-2-[[1-[(1S)-1-methylprop…

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)	3.69	6.37	-5.72	1	3	0	38	250.386	4	↓ MOL2 SDF SMILES Flexibase

70002642

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1S,2S)-2-chlorocycloheptyl]methyl]-1-[(1R)-1-methylpropyl]pyrazole 3-[[(1S,2S)-2-chlorocycloheptyl]…

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)	4.93	9.56	-4.32	0	2	0	18	268.832	4	↓ MOL2 SDF SMILES Flexibase

70002643

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1S,2S)-2-chlorocycloheptyl]methyl]-1-[(1S)-1-methylpropyl]pyrazole 3-[[(1S,2S)-2-chlorocycloheptyl]…

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)	4.93	9.54	-4.36	0	2	0	18	268.832	4	↓ MOL2 SDF SMILES Flexibase

70002644

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1R,2S)-2-chlorocycloheptyl]methyl]-1-[(1R)-1-methylpropyl]pyrazole 3-[[(1R,2S)-2-chlorocycloheptyl]…

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)	4.93	9.92	-4.04	0	2	0	18	268.832	4	↓ MOL2 SDF SMILES Flexibase

70002645

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1R,2S)-2-chlorocycloheptyl]methyl]-1-[(1S)-1-methylpropyl]pyrazole 3-[[(1R,2S)-2-chlorocycloheptyl]…

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)	4.93	9.9	-4.08	0	2	0	18	268.832	4	↓ MOL2 SDF SMILES Flexibase

70002734

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1S,2S)-2-bromocycloheptyl]methyl]-1-(1-ethylpropyl)pyrazole 3-[[(1S,2S)-2-bromocycloheptyl]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)	5.56	10.36	-3.93	0	2	0	18	327.31	5	↓ MOL2 SDF SMILES Flexibase

70002735

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1R,2S)-2-bromocycloheptyl]methyl]-1-(1-ethylpropyl)pyrazole 3-[[(1R,2S)-2-bromocycloheptyl]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)	5.56	10.72	-3.67	0	2	0	18	327.31	5	↓ MOL2 SDF SMILES Flexibase

70002736

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1S,2R)-2-bromocycloheptyl]methyl]-1-(1-ethylpropyl)pyrazole 3-[[(1S,2R)-2-bromocycloheptyl]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)	5.56	10.4	-5.03	0	2	0	18	327.31	5	↓ MOL2 SDF SMILES Flexibase

70002737

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1R,2R)-2-bromocycloheptyl]methyl]-1-(1-ethylpropyl)pyrazole 3-[[(1R,2R)-2-bromocycloheptyl]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)	5.56	10.72	-4.05	0	2	0	18	327.31	5	↓ MOL2 SDF SMILES Flexibase

70326929

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-3-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-N-methyl-cycloheptanamine (1S,3R)-3-[[1-(1-ethylpropyl)pyr…

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)	4.38	9.04	-39.52	2	3	1	34	278.464	6	↓ MOL2 SDF SMILES Flexibase

70326931

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-3-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-N-methyl-cycloheptanamine (1S,3S)-3-[[1-(1-ethylpropyl)pyr…

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)	4.38	9.48	-39.8	2	3	1	34	278.464	6	↓ MOL2 SDF SMILES Flexibase

70326932

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-3-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-N-methyl-cycloheptanamine (1R,3R)-3-[[1-(1-ethylpropyl)pyr…

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)	4.38	9.11	-40.19	2	3	1	34	278.464	6	↓ MOL2 SDF SMILES Flexibase

70326935

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-3-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-N-methyl-cycloheptanamine (1R,3S)-3-[[1-(1-ethylpropyl)pyr…

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)	4.38	9.35	-40.25	2	3	1	34	278.464	6	↓ MOL2 SDF SMILES Flexibase

70326954

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-N-ethyl-3-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]cycloheptanamine (1S,3R)-N-ethyl-3-[[1-[(1R)-1-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)	4.25	8.94	-38.93	2	3	1	34	278.464	6	↓ MOL2 SDF SMILES Flexibase

70326956

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-N-ethyl-3-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]cycloheptanamine (1S,3R)-N-ethyl-3-[[1-[(1S)-1-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)	4.25	8.92	-38.92	2	3	1	34	278.464	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 513128
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 = 513128 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=513128&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": "513128"        

    });
</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