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

52510847

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-2-[4-(methylaminomethyl)triazol-1-yl]-N-[[(2S)-tetrahydrofuran-2-yl]methyl]ethanamine N-ethyl-2-[4-(methylaminomethyl)…

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	4.75	-93.93	3	6	2	61	269.393	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.43	3.3	-44.24	2	6	1	56	268.385	8	↓ MOL2 SDF SMILES Flexibase

52510850

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-2-[4-(methylaminomethyl)triazol-1-yl]-N-[[(2R)-tetrahydrofuran-2-yl]methyl]ethanamine N-ethyl-2-[4-(methylaminomethyl)…

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	4.49	-92.68	3	6	2	61	269.393	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.43	3.04	-43.4	2	6	1	56	268.385	8	↓ MOL2 SDF SMILES Flexibase

52510853

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-2-[4-(ethylaminomethyl)triazol-1-yl]-N-[[(2S)-tetrahydrofuran-2-yl]methyl]ethanamine N-ethyl-2-[4-(ethylaminomethyl)t…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.81	5.61	-93.7	3	6	2	61	283.42	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.81	4.23	-42.08	2	6	1	56	282.412	9	↓ MOL2 SDF SMILES Flexibase

52510855

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-2-[4-(ethylaminomethyl)triazol-1-yl]-N-[[(2R)-tetrahydrofuran-2-yl]methyl]ethanamine N-ethyl-2-[4-(ethylaminomethyl)t…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.81	5.35	-92.47	3	6	2	61	283.42	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.81	3.97	-41.23	2	6	1	56	282.412	9	↓ MOL2 SDF SMILES Flexibase

52510857

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[2-[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]ethyl]triazol-4-yl]methyl]propan-1-amine N-[[1-[2-[ethyl-[[(2S)-tetrahydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.31	6.38	-94.98	3	6	2	61	297.447	10	↓ MOL2 SDF SMILES Flexibase

52510860

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[2-[ethyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]ethyl]triazol-4-yl]methyl]propan-1-amine N-[[1-[2-[ethyl-[[(2R)-tetrahydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.31	6.1	-93.66	3	6	2	61	297.447	10	↓ MOL2 SDF SMILES Flexibase

52510862

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[2-[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]ethyl]triazol-4-yl]methyl]propan-2-amine N-[[1-[2-[ethyl-[[(2S)-tetrahydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.10	6.13	-93.08	3	6	2	61	297.447	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	4.93	-44.03	2	6	1	56	296.439	9	↓ MOL2 SDF SMILES Flexibase

52510864

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[2-[ethyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]ethyl]triazol-4-yl]methyl]propan-2-amine N-[[1-[2-[ethyl-[[(2R)-tetrahydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.10	5.87	-91.83	3	6	2	61	297.447	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	4.66	-43.21	2	6	1	56	296.439	9	↓ MOL2 SDF SMILES Flexibase

52510887

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(aminomethyl)triazol-1-yl]-N-ethyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]ethanamine 2-[4-(aminomethyl)triazol-1-yl]-…

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)	0.06	2.88	-98.59	4	6	2	72	255.366	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.06	2.48	-42.35	3	6	1	70	254.358	7	↓ MOL2 SDF SMILES Flexibase

52510889

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(aminomethyl)triazol-1-yl]-N-ethyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]ethanamine 2-[4-(aminomethyl)triazol-1-yl]-…

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)	0.06	2.62	-97.3	4	6	2	72	255.366	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.06	2.22	-41.52	3	6	1	70	254.358	7	↓ MOL2 SDF SMILES Flexibase

52540959

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]-N-[[(2S)-tetrahydrofuran-2-yl]methyl]ethanamine N-methyl-2-[4-(methylaminomethyl…

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)	0.06	4.1	-94.3	3	6	2	61	255.366	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.06	1.77	-43.75	2	6	1	60	254.358	7	↓ MOL2 SDF SMILES Flexibase

52540960

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-[4-(methylaminomethyl)triazol-1-yl]-N-[[(2R)-tetrahydrofuran-2-yl]methyl]ethanamine N-methyl-2-[4-(methylaminomethyl…

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)	0.06	4.1	-92.04	3	6	2	61	255.366	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.06	1.72	-42.43	2	6	1	60	254.358	7	↓ MOL2 SDF SMILES Flexibase

52540961

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(ethylaminomethyl)triazol-1-yl]-N-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]ethanamine 2-[4-(ethylaminomethyl)triazol-1…

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	4.96	-94.12	3	6	2	61	269.393	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.43	2.63	-42.98	2	6	1	60	268.385	8	↓ MOL2 SDF SMILES Flexibase

52540962

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(ethylaminomethyl)triazol-1-yl]-N-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]ethanamine 2-[4-(ethylaminomethyl)triazol-1…

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	4.96	-91.78	3	6	2	61	269.393	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.43	2.58	-41.68	2	6	1	60	268.385	8	↓ MOL2 SDF SMILES Flexibase

52540963

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[2-[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]ethyl]triazol-4-yl]methyl]propan-1-amine N-[[1-[2-[methyl-[[(2S)-tetrahyd…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.93	5.71	-95.31	3	6	2	61	283.42	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.93	3.38	-43.76	2	6	1	60	282.412	9	↓ MOL2 SDF SMILES Flexibase

52540964

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[2-[methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]ethyl]triazol-4-yl]methyl]propan-1-amine N-[[1-[2-[methyl-[[(2R)-tetrahyd…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.93	5.71	-93.07	3	6	2	61	283.42	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.93	3.34	-42.51	2	6	1	60	282.412	9	↓ MOL2 SDF SMILES Flexibase

52540965

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[2-[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]ethyl]triazol-4-yl]methyl]propan-2-amine N-[[1-[2-[methyl-[[(2S)-tetrahyd…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.73	5.47	-92.63	3	6	2	61	283.42	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.73	3.14	-41	2	6	1	60	282.412	8	↓ MOL2 SDF SMILES Flexibase

52540966

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[2-[methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]ethyl]triazol-4-yl]methyl]propan-2-amine N-[[1-[2-[methyl-[[(2R)-tetrahyd…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.73	5.47	-90.32	3	6	2	61	283.42	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.73	3.1	-39.75	2	6	1	60	282.412	8	↓ MOL2 SDF SMILES Flexibase

52540969

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[1-[2-[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]ethyl]triazol-4-yl]methyl]propan- 2-methyl-N-[[1-[2-[methyl-[[(2S)…

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)	1.24	5.89	-91.73	3	6	2	61	297.447	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	3.56	-39.63	2	6	1	60	296.439	8	↓ MOL2 SDF SMILES Flexibase

52540970

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[1-[2-[methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]ethyl]triazol-4-yl]methyl]propan- 2-methyl-N-[[1-[2-[methyl-[[(2R)…

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)	1.24	5.89	-89.52	3	6	2	61	297.447	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	3.52	-38.34	2	6	1	60	296.439	8	↓ MOL2 SDF SMILES Flexibase

52540971

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[1-[2-[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]ethyl]triazol-4-yl]methyl]propan- 2-methyl-N-[[1-[2-[methyl-[[(2S)…

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)	1.18	6.41	-95.56	3	6	2	61	297.447	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.18	4.07	-43.56	2	6	1	60	296.439	9	↓ MOL2 SDF SMILES Flexibase

52540972

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[1-[2-[methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]ethyl]triazol-4-yl]methyl]propan- 2-methyl-N-[[1-[2-[methyl-[[(2R)…

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)	1.18	6.41	-93.25	3	6	2	61	297.447	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.18	4.03	-42.3	2	6	1	60	296.439	9	↓ MOL2 SDF SMILES Flexibase

52540981

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(aminomethyl)triazol-1-yl]-N-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]ethanamine 2-[4-(aminomethyl)triazol-1-yl]-…

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)	-0.32	2.23	-98.97	4	6	2	72	241.339	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.32	-0.11	-48.94	3	6	1	71	240.331	6	↓ MOL2 SDF SMILES Flexibase

52540982

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(aminomethyl)triazol-1-yl]-N-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]ethanamine 2-[4-(aminomethyl)triazol-1-yl]-…

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)	-0.32	2.23	-96.7	4	6	2	72	241.339	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.32	-0.15	-47.57	3	6	1	71	240.331	6	↓ MOL2 SDF SMILES Flexibase

48964761

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]ethyl]triazole-4-carboxylic 1-[2-[ethyl-[[(2S)-tetrahydrofur…

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)	0.44	5.32	-69.74	1	7	0	85	268.317	7	↓ MOL2 SDF SMILES Flexibase

48964764

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[ethyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]ethyl]triazole-4-carboxylic 1-[2-[ethyl-[[(2R)-tetrahydrofur…

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)	0.44	5.06	-69.36	1	7	0	85	268.317	7	↓ MOL2 SDF SMILES Flexibase

42464577

Analogs

36770282
36770281
20596787
20596780

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]ethyl]triazole-4-carboxylic 1-[2-[methyl-[[(2S)-tetrahydrofu…

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)	0.07	4.66	-72.2	1	7	0	85	254.29	6	↓ MOL2 SDF SMILES Flexibase

42464579

Analogs

36770282
36770281
20596787
20596780

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]ethyl]triazole-4-carboxylic 1-[2-[methyl-[[(2R)-tetrahydrofu…

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)	0.07	4.66	-71.2	1	7	0	85	254.29	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 248233
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 = 248233 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=248233&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": "248233"        

    });
</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