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

53338412

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2R)-tetrahydrofuran-2-yl]propanoic (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)	0.48	3.05	-57.16	0	5	-1	84	261.319	4	↓ MOL2 SDF SMILES Flexibase

53338415

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2S)-tetrahydrofuran-2-yl]propanoic (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)	0.48	3.3	-62.99	0	5	-1	84	261.319	4	↓ MOL2 SDF SMILES Flexibase

53338417

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2R)-tetrahydrofuran-2-yl]propanoic (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)	0.48	3.15	-45.84	0	5	-1	84	261.319	4	↓ MOL2 SDF SMILES Flexibase

53338419

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2S)-tetrahydrofuran-2-yl]propanoic (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)	0.48	3.07	-51.53	0	5	-1	84	261.319	4	↓ MOL2 SDF SMILES Flexibase

53339159

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2R)-tetrahydrofuran-2-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)	0.04	1	-57.46	3	4	1	71	248.368	4	↓ MOL2 SDF SMILES Flexibase

53339162

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2S)-tetrahydrofuran-2-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)	0.04	0.43	-66.64	3	4	1	71	248.368	4	↓ MOL2 SDF SMILES Flexibase

53339165

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2R)-tetrahydrofuran-2-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)	0.04	0.56	-57.42	3	4	1	71	248.368	4	↓ MOL2 SDF SMILES Flexibase

53339167

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2S)-tetrahydrofuran-2-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)	0.04	0.57	-63.96	3	4	1	71	248.368	4	↓ MOL2 SDF SMILES Flexibase

53339450

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-[(2S)-tetrahydrofuran-2-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)	1.02	2.87	-51.21	2	4	1	60	262.395	5	↓ MOL2 SDF SMILES Flexibase

53339453

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-[(2S)-tetrahydrofuran-2-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)	1.02	2.35	-59.49	2	4	1	60	262.395	5	↓ MOL2 SDF SMILES Flexibase

53339455

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-[(2R)-tetrahydrofuran-2-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)	1.02	2.38	-57.06	2	4	1	60	262.395	5	↓ MOL2 SDF SMILES Flexibase

53339458

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-[(2R)-tetrahydrofuran-2-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)	1.02	2.9	-52.73	2	4	1	60	262.395	5	↓ MOL2 SDF SMILES Flexibase

53339459

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3-[(2S)-tetrahydrofuran-2-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)	1.04	3.22	-52.09	2	4	1	60	276.422	6	↓ MOL2 SDF SMILES Flexibase

53339461

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3-[(2S)-tetrahydrofuran-2-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)	1.04	3.91	-53.19	2	4	1	60	276.422	6	↓ MOL2 SDF SMILES Flexibase

53339464

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3-[(2R)-tetrahydrofuran-2-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)	1.04	3.87	-54.36	2	4	1	60	276.422	6	↓ MOL2 SDF SMILES Flexibase

53339467

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3-[(2R)-tetrahydrofuran-2-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)	1.04	3.22	-56.39	2	4	1	60	276.422	6	↓ MOL2 SDF SMILES Flexibase

53339468

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-propyl-3-[(2S)-tetrahydrofuran-2-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)	1.54	3.97	-53.11	2	4	1	60	290.449	7	↓ MOL2 SDF SMILES Flexibase

53339471

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-propyl-3-[(2S)-tetrahydrofuran-2-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)	1.54	4.67	-54.09	2	4	1	60	290.449	7	↓ MOL2 SDF SMILES Flexibase

53339473

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-propyl-3-[(2R)-tetrahydrofuran-2-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)	1.54	4.63	-55.34	2	4	1	60	290.449	7	↓ MOL2 SDF SMILES Flexibase

53339475

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-propyl-3-[(2R)-tetrahydrofuran-2-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)	1.54	3.98	-57.44	2	4	1	60	290.449	7	↓ MOL2 SDF SMILES Flexibase

53339477

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-isopropyl-3-[(2S)-tetrahydrofuran-2-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)	1.69	3.75	-50.66	2	4	1	60	290.449	6	↓ MOL2 SDF SMILES Flexibase

53339479

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-isopropyl-3-[(2S)-tetrahydrofuran-2-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)	1.69	4.33	-51.24	2	4	1	60	290.449	6	↓ MOL2 SDF SMILES Flexibase

53339483

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-isopropyl-3-[(2R)-tetrahydrofuran-2-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)	1.69	4.4	-52.32	2	4	1	60	290.449	6	↓ MOL2 SDF SMILES Flexibase

53339485

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-N-isopropyl-3-[(2R)-tetrahydrofuran-2-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)	1.69	3.73	-54.75	2	4	1	60	290.449	6	↓ MOL2 SDF SMILES Flexibase

53339500

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2S)-tetrahydrofuran-2-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)	2.20	4.17	-49.07	2	4	1	60	304.476	6	↓ MOL2 SDF SMILES Flexibase

53339503

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2S)-tetrahydrofuran-2-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)	2.20	4.72	-49.13	2	4	1	60	304.476	6	↓ MOL2 SDF SMILES Flexibase

53339506

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2R)-tetrahydrofuran-2-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)	2.20	4.76	-50.6	2	4	1	60	304.476	6	↓ MOL2 SDF SMILES Flexibase

53339508

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2R)-tetrahydrofuran-2-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)	2.20	4.15	-53.37	2	4	1	60	304.476	6	↓ MOL2 SDF SMILES Flexibase

53339510

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2S)-tetrahydrofuran-2-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)	1.79	4.67	-52.63	2	4	1	60	304.476	7	↓ MOL2 SDF SMILES Flexibase

53339512

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2S)-tetrahydrofuran-2-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)	1.79	5.35	-54.05	2	4	1	60	304.476	7	↓ MOL2 SDF SMILES Flexibase

53339514

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2R)-tetrahydrofuran-2-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)	1.79	5.32	-55.02	2	4	1	60	304.476	7	↓ MOL2 SDF SMILES Flexibase

53339516

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2R)-tetrahydrofuran-2-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)	1.79	4.67	-57.62	2	4	1	60	304.476	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 45571
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 = 45571 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=45571&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": "45571"        

    });
</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