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

52946428

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-(1-methylpyrazol-4-yl)propan-1-amine (2R)-2-[(3S)-1,1-dioxothiolan-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)	-0.43	0.82	-68.41	3	5	1	80	258.367	4	↓ MOL2 SDF SMILES Flexibase

52946429

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-(1-methylpyrazol-4-yl)propan-1-amine (2S)-2-[(3S)-1,1-dioxothiolan-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)	-0.43	0.41	-66.95	3	5	1	80	258.367	4	↓ MOL2 SDF SMILES Flexibase

52946430

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-(1-methylpyrazol-4-yl)propan-1-amine (2R)-2-[(3R)-1,1-dioxothiolan-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)	-0.43	0.83	-68.06	3	5	1	80	258.367	4	↓ MOL2 SDF SMILES Flexibase

52946431

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-(1-methylpyrazol-4-yl)propan-1-amine (2S)-2-[(3R)-1,1-dioxothiolan-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)	-0.43	0.4	-66.39	3	5	1	80	258.367	4	↓ MOL2 SDF SMILES Flexibase

52946436

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-(1-ethylpyrazol-4-yl)propan-1-amine (2R)-2-[(3S)-1,1-dioxothiolan-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)	-0.05	1.68	-68.07	3	5	1	80	272.394	5	↓ MOL2 SDF SMILES Flexibase

52946437

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-(1-ethylpyrazol-4-yl)propan-1-amine (2S)-2-[(3S)-1,1-dioxothiolan-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)	-0.05	1.27	-66.58	3	5	1	80	272.394	5	↓ MOL2 SDF SMILES Flexibase

52946438

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-(1-ethylpyrazol-4-yl)propan-1-amine (2R)-2-[(3R)-1,1-dioxothiolan-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)	-0.05	1.69	-67.63	3	5	1	80	272.394	5	↓ MOL2 SDF SMILES Flexibase

52946439

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-(1-ethylpyrazol-4-yl)propan-1-amine (2S)-2-[(3R)-1,1-dioxothiolan-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)	-0.05	1.26	-66.06	3	5	1	80	272.394	5	↓ MOL2 SDF SMILES Flexibase

52949983

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-(1-methylpyrazol-4-yl)propan-1-amine (2S)-2-[(3S)-1,1-dioxothiolan-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)	0.55	2.29	-61.38	2	5	1	69	272.394	5	↓ MOL2 SDF SMILES Flexibase

52949985

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-(1-methylpyrazol-4-yl)propan-1-amine (2R)-2-[(3S)-1,1-dioxothiolan-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)	0.55	2.7	-62.33	2	5	1	69	272.394	5	↓ MOL2 SDF SMILES Flexibase

52949987

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-(1-methylpyrazol-4-yl)propan-1-amine (2S)-2-[(3R)-1,1-dioxothiolan-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)	0.55	2.29	-60.86	2	5	1	69	272.394	5	↓ MOL2 SDF SMILES Flexibase

52949989

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-(1-methylpyrazol-4-yl)propan-1-amine (2R)-2-[(3R)-1,1-dioxothiolan-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)	0.55	2.71	-61.92	2	5	1	69	272.394	5	↓ MOL2 SDF SMILES Flexibase

52950000

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-(1-ethylpyrazol-4-yl)-N-methyl-propan-1-amine (2R)-2-[(3S)-1,1-dioxothiolan-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)	0.93	3.59	-62.03	2	5	1	69	286.421	6	↓ MOL2 SDF SMILES Flexibase

52950002

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-(1-ethylpyrazol-4-yl)-N-methyl-propan-1-amine (2S)-2-[(3S)-1,1-dioxothiolan-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)	0.93	3.16	-61.03	2	5	1	69	286.421	6	↓ MOL2 SDF SMILES Flexibase

52950005

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-(1-ethylpyrazol-4-yl)-N-methyl-propan-1-amine (2R)-2-[(3R)-1,1-dioxothiolan-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)	0.93	3.59	-61.64	2	5	1	69	286.421	6	↓ MOL2 SDF SMILES Flexibase

52950006

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-(1-ethylpyrazol-4-yl)-N-methyl-propan-1-amine (2S)-2-[(3R)-1,1-dioxothiolan-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)	0.93	3.15	-60.47	2	5	1	69	286.421	6	↓ MOL2 SDF SMILES Flexibase

52950570

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(1-methylpyrazol-4-yl)propan-1-amine (2S)-2-[(3S)-1,1-dioxothiolan-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)	0.58	3.57	-61.02	2	5	1	69	286.421	6	↓ MOL2 SDF SMILES Flexibase

52950571

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(1-methylpyrazol-4-yl)propan-1-amine (2R)-2-[(3S)-1,1-dioxothiolan-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)	0.58	3.35	-66.01	2	5	1	69	286.421	6	↓ MOL2 SDF SMILES Flexibase

52950574

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(1-methylpyrazol-4-yl)propan-1-amine (2S)-2-[(3R)-1,1-dioxothiolan-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)	0.58	3.13	-68.68	2	5	1	69	286.421	6	↓ MOL2 SDF SMILES Flexibase

52950576

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(1-methylpyrazol-4-yl)propan-1-amine (2R)-2-[(3R)-1,1-dioxothiolan-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)	0.58	3.05	-62.12	2	5	1	69	286.421	6	↓ MOL2 SDF SMILES Flexibase

52950581

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(1-ethylpyrazol-4-yl)propan-1-amine (2S)-2-[(3S)-1,1-dioxothiolan-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)	0.95	4.44	-60.93	2	5	1	69	300.448	7	↓ MOL2 SDF SMILES Flexibase

52950584

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(1-ethylpyrazol-4-yl)propan-1-amine (2R)-2-[(3S)-1,1-dioxothiolan-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)	0.95	4.21	-65.46	2	5	1	69	300.448	7	↓ MOL2 SDF SMILES Flexibase

52950585

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(1-ethylpyrazol-4-yl)propan-1-amine (2S)-2-[(3R)-1,1-dioxothiolan-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)	0.95	3.99	-68.52	2	5	1	69	300.448	7	↓ MOL2 SDF SMILES Flexibase

52950586

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(1-ethylpyrazol-4-yl)propan-1-amine (2R)-2-[(3R)-1,1-dioxothiolan-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)	0.95	3.88	-61.54	2	5	1	69	300.448	7	↓ MOL2 SDF SMILES Flexibase

52951011

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-(1-methylpyrazol-4-yl)-N-propyl-propan-1-amine (2S)-2-[(3S)-1,1-dioxothiolan-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)	1.08	4.33	-62.14	2	5	1	69	300.448	7	↓ MOL2 SDF SMILES Flexibase

52951012

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-(1-methylpyrazol-4-yl)-N-propyl-propan-1-amine (2R)-2-[(3S)-1,1-dioxothiolan-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)	1.08	4.11	-67.16	2	5	1	69	300.448	7	↓ MOL2 SDF SMILES Flexibase

52951014

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-(1-methylpyrazol-4-yl)-N-propyl-propan-1-amine (2S)-2-[(3R)-1,1-dioxothiolan-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)	1.08	3.89	-70	2	5	1	69	300.448	7	↓ MOL2 SDF SMILES Flexibase

52951017

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-(1-methylpyrazol-4-yl)-N-propyl-propan-1-amine (2R)-2-[(3R)-1,1-dioxothiolan-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)	1.08	3.81	-63.29	2	5	1	69	300.448	7	↓ MOL2 SDF SMILES Flexibase

52951028

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-(1-ethylpyrazol-4-yl)-N-propyl-propan-1-amine (2S)-2-[(3S)-1,1-dioxothiolan-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)	1.46	5.2	-61.97	2	5	1	69	314.475	8	↓ MOL2 SDF SMILES Flexibase

52951030

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-(1-ethylpyrazol-4-yl)-N-propyl-propan-1-amine (2R)-2-[(3S)-1,1-dioxothiolan-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)	1.46	4.97	-66.7	2	5	1	69	314.475	8	↓ MOL2 SDF SMILES Flexibase

52951032

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-(1-ethylpyrazol-4-yl)-N-propyl-propan-1-amine (2S)-2-[(3R)-1,1-dioxothiolan-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)	1.46	4.76	-69.85	2	5	1	69	314.475	8	↓ MOL2 SDF SMILES Flexibase

52951034

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-(1-ethylpyrazol-4-yl)-N-propyl-propan-1-amine (2R)-2-[(3R)-1,1-dioxothiolan-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)	1.46	4.64	-62.81	2	5	1	69	314.475	8	↓ MOL2 SDF SMILES Flexibase

52951388

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-isopropyl-3-(1-methylpyrazol-4-yl)propan-1-amine (2S)-2-[(3S)-1,1-dioxothiolan-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)	1.23	4.09	-59.3	2	5	1	69	300.448	6	↓ MOL2 SDF SMILES Flexibase

52951389

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-isopropyl-3-(1-methylpyrazol-4-yl)propan-1-amine (2R)-2-[(3S)-1,1-dioxothiolan-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)	1.23	3.87	-64.23	2	5	1	69	300.448	6	↓ MOL2 SDF SMILES Flexibase

52951390

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3R)-1,1-dioxothiolan-3-yl]-N-isopropyl-3-(1-methylpyrazol-4-yl)propan-1-amine (2S)-2-[(3R)-1,1-dioxothiolan-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)	1.23	3.66	-67.23	2	5	1	69	300.448	6	↓ MOL2 SDF SMILES Flexibase

52951392

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3R)-1,1-dioxothiolan-3-yl]-N-isopropyl-3-(1-methylpyrazol-4-yl)propan-1-amine (2R)-2-[(3R)-1,1-dioxothiolan-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)	1.23	3.59	-60.59	2	5	1	69	300.448	6	↓ MOL2 SDF SMILES Flexibase

52951400

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-(1-ethylpyrazol-4-yl)-N-isopropyl-propan-1-amine (2R)-2-[(3S)-1,1-dioxothiolan-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)	1.60	4.66	-63.44	2	5	1	69	314.475	7	↓ MOL2 SDF SMILES Flexibase

52951401

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-(1-ethylpyrazol-4-yl)-N-isopropyl-propan-1-amine (2S)-2-[(3S)-1,1-dioxothiolan-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)	1.60	4.88	-59.91	2	5	1	69	314.475	7	↓ MOL2 SDF SMILES Flexibase

52951403

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-(1-ethylpyrazol-4-yl)-N-isopropyl-propan-1-amine (2R)-2-[(3R)-1,1-dioxothiolan-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)	1.60	4.43	-59.65	2	5	1	69	314.475	7	↓ MOL2 SDF SMILES Flexibase

52951405

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-(1-ethylpyrazol-4-yl)-N-isopropyl-propan-1-amine (2S)-2-[(3R)-1,1-dioxothiolan-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)	1.60	4.74	-65.9	2	5	1	69	314.475	7	↓ MOL2 SDF SMILES Flexibase

52951993

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-(1-methylpyrazol-4-yl)propyl]-2-methyl-propan-2-amine N-[(2S)-2-[(3S)-1,1-dioxothiolan…

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)	1.74	4.49	-57.56	2	5	1	69	314.475	6	↓ MOL2 SDF SMILES Flexibase

52951994

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-(1-methylpyrazol-4-yl)propyl]-2-methyl-propan-2-amine N-[(2R)-2-[(3S)-1,1-dioxothiolan…

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)	1.74	4.27	-62.62	2	5	1	69	314.475	6	↓ MOL2 SDF SMILES Flexibase

52951996

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-(1-methylpyrazol-4-yl)propyl]-2-methyl-propan-2-amine N-[(2S)-2-[(3R)-1,1-dioxothiolan…

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)	1.74	4.03	-65.08	2	5	1	69	314.475	6	↓ MOL2 SDF SMILES Flexibase

52951998

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-(1-methylpyrazol-4-yl)propyl]-2-methyl-propan-2-amine N-[(2R)-2-[(3R)-1,1-dioxothiolan…

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)	1.74	3.99	-59.1	2	5	1	69	314.475	6	↓ MOL2 SDF SMILES Flexibase

52952208

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-(1-methylpyrazol-4-yl)propyl]-2-methyl-propan-1-amine N-[(2S)-2-[(3S)-1,1-dioxothiolan…

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)	1.32	5.02	-61.64	2	5	1	69	314.475	7	↓ MOL2 SDF SMILES Flexibase

52952210

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-(1-methylpyrazol-4-yl)propyl]-2-methyl-propan-1-amine N-[(2R)-2-[(3S)-1,1-dioxothiolan…

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)	1.32	4.79	-67.35	2	5	1	69	314.475	7	↓ MOL2 SDF SMILES Flexibase

52952212

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-(1-methylpyrazol-4-yl)propyl]-2-methyl-propan-1-amine N-[(2S)-2-[(3R)-1,1-dioxothiolan…

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)	1.32	4.58	-69.87	2	5	1	69	314.475	7	↓ MOL2 SDF SMILES Flexibase

52952214

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-[(3R)-1,1-dioxothiolan-3-yl]-3-(1-methylpyrazol-4-yl)propyl]-2-methyl-propan-1-amine N-[(2R)-2-[(3R)-1,1-dioxothiolan…

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)	1.32	4.5	-63.69	2	5	1	69	314.475	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 37916
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 = 37916 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=37916&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": "37916"        

    });
</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