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

52567823

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]piperidine-1-carboxamide (3R)-3-[(4R)-4-ethyl-6,7-dihydro…

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)	2.07	5.84	-11.52	2	5	0	67	321.446	2	↓ MOL2 SDF SMILES Flexibase

52567824

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]piperidine-1-carboxamide (3R)-3-[(4S)-4-ethyl-6,7-dihydro…

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)	2.07	5.9	-11.27	2	5	0	67	321.446	2	↓ MOL2 SDF SMILES Flexibase

52567825

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]piperidine-1-carboxamide (3S)-3-[(4R)-4-ethyl-6,7-dihydro…

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)	2.07	5.87	-11.05	2	5	0	67	321.446	2	↓ MOL2 SDF SMILES Flexibase

52567826

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]piperidine-1-carboxamide (3S)-3-[(4S)-4-ethyl-6,7-dihydro…

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)	2.07	5.76	-10.77	2	5	0	67	321.446	2	↓ MOL2 SDF SMILES Flexibase

62851826

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[(3S)-3-ethyl-3-piperidyl]methanone 6,7-dihydro-4H-thieno[3,2-c]pyri…

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)	1.72	6.3	-48.74	2	3	1	37	279.429	2	↓ MOL2 SDF SMILES Flexibase

62851827

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[(3R)-3-ethyl-3-piperidyl]methanone 6,7-dihydro-4H-thieno[3,2-c]pyri…

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)	1.72	6.33	-40.91	2	3	1	37	279.429	2	↓ MOL2 SDF SMILES Flexibase

62851828

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[(3S)-3-methyl-3-piperidyl]methanone 6,7-dihydro-4H-thieno[3,2-c]pyri…

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)	1.38	5.75	-46.58	2	3	1	37	265.402	1	↓ MOL2 SDF SMILES Flexibase

62851829

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[(3R)-3-methyl-3-piperidyl]methanone 6,7-dihydro-4H-thieno[3,2-c]pyri…

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)	1.38	5.75	-40.1	2	3	1	37	265.402	1	↓ MOL2 SDF SMILES Flexibase

62851830

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[(3S)-3-propyl-3-piperidyl]methanone 6,7-dihydro-4H-thieno[3,2-c]pyri…

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)	2.27	7.06	-49	2	3	1	37	293.456	3	↓ MOL2 SDF SMILES Flexibase

62851831

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[(3R)-3-propyl-3-piperidyl]methanone 6,7-dihydro-4H-thieno[3,2-c]pyri…

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)	2.27	7.01	-40.95	2	3	1	37	293.456	3	↓ MOL2 SDF SMILES Flexibase

62857054

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-[(3R)-3-ethyl-3-piperidyl]methanone [(4R)-4-ethyl-6,7-dihydro-4H-thi…

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)	2.78	7.67	-45.75	2	3	1	37	307.483	3	↓ MOL2 SDF SMILES Flexibase

62857055

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-[(3R)-3-ethyl-3-piperidyl]methanone [(4S)-4-ethyl-6,7-dihydro-4H-thi…

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)	2.78	7.84	-47.27	2	3	1	37	307.483	3	↓ MOL2 SDF SMILES Flexibase

62857056

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-[(3S)-3-ethyl-3-piperidyl]methanone [(4R)-4-ethyl-6,7-dihydro-4H-thi…

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)	2.78	7.93	-47.61	2	3	1	37	307.483	3	↓ MOL2 SDF SMILES Flexibase

62857057

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-[(3S)-3-ethyl-3-piperidyl]methanone [(4S)-4-ethyl-6,7-dihydro-4H-thi…

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)	2.78	7.72	-45.87	2	3	1	37	307.483	3	↓ MOL2 SDF SMILES Flexibase

62857058

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-[(3R)-3-methyl-3-piperidyl]methanone [(4R)-4-ethyl-6,7-dihydro-4H-thi…

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)	2.44	7.28	-37.07	2	3	1	37	293.456	2	↓ MOL2 SDF SMILES Flexibase

62857059

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-[(3R)-3-methyl-3-piperidyl]methanone [(4S)-4-ethyl-6,7-dihydro-4H-thi…

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)	2.44	7.44	-36.04	2	3	1	37	293.456	2	↓ MOL2 SDF SMILES Flexibase

62857060

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-[(3S)-3-methyl-3-piperidyl]methanone [(4R)-4-ethyl-6,7-dihydro-4H-thi…

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)	2.44	7.52	-35.94	2	3	1	37	293.456	2	↓ MOL2 SDF SMILES Flexibase

62857061

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-[(3S)-3-methyl-3-piperidyl]methanone [(4S)-4-ethyl-6,7-dihydro-4H-thi…

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)	2.44	7.43	-36.34	2	3	1	37	293.456	2	↓ MOL2 SDF SMILES Flexibase

62858152

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-ethyl-3-piperidyl]-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone [(3S)-3-ethyl-3-piperidyl]-[(4S)…

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)	2.27	6.91	-45.92	2	3	1	37	293.456	2	↓ MOL2 SDF SMILES Flexibase

62858153

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-ethyl-3-piperidyl]-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone [(3R)-3-ethyl-3-piperidyl]-[(4S)…

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)	2.27	6.88	-47.59	2	3	1	37	293.456	2	↓ MOL2 SDF SMILES Flexibase

62858154

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-ethyl-3-piperidyl]-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone [(3S)-3-ethyl-3-piperidyl]-[(4R)…

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)	2.27	6.73	-44.74	2	3	1	37	293.456	2	↓ MOL2 SDF SMILES Flexibase

62858155

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-ethyl-3-piperidyl]-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone [(3R)-3-ethyl-3-piperidyl]-[(4R)…

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)	2.27	6.71	-46.78	2	3	1	37	293.456	2	↓ MOL2 SDF SMILES Flexibase

62858156

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-[(3R)-3-methyl-3-piperidyl]methanone [(4R)-4-methyl-6,7-dihydro-4H-th…

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)	1.94	6.4	-35.86	2	3	1	37	279.429	1	↓ MOL2 SDF SMILES Flexibase

62858157

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-[(3R)-3-methyl-3-piperidyl]methanone [(4S)-4-methyl-6,7-dihydro-4H-th…

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)	1.94	6.53	-36.32	2	3	1	37	279.429	1	↓ MOL2 SDF SMILES Flexibase

62858158

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-[(3S)-3-methyl-3-piperidyl]methanone [(4R)-4-methyl-6,7-dihydro-4H-th…

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)	1.94	6.39	-36.63	2	3	1	37	279.429	1	↓ MOL2 SDF SMILES Flexibase

62858159

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-[(3S)-3-methyl-3-piperidyl]methanone [(4S)-4-methyl-6,7-dihydro-4H-th…

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)	1.94	6.62	-36.4	2	3	1	37	279.429	1	↓ MOL2 SDF SMILES Flexibase

62858160

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-[(3S)-3-propyl-3-piperidyl]methanone [(4S)-4-methyl-6,7-dihydro-4H-th…

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)	2.84	7.67	-46.2	2	3	1	37	307.483	3	↓ MOL2 SDF SMILES Flexibase

62858161

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-[(3R)-3-propyl-3-piperidyl]methanone [(4S)-4-methyl-6,7-dihydro-4H-th…

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)	2.84	7.52	-47.81	2	3	1	37	307.483	3	↓ MOL2 SDF SMILES Flexibase

62858162

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-[(3S)-3-propyl-3-piperidyl]methanone [(4R)-4-methyl-6,7-dihydro-4H-th…

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)	2.84	7.49	-44.97	2	3	1	37	307.483	3	↓ MOL2 SDF SMILES Flexibase

62858163

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-[(3R)-3-propyl-3-piperidyl]methanone [(4R)-4-methyl-6,7-dihydro-4H-th…

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)	2.84	7.34	-47.01	2	3	1	37	307.483	3	↓ MOL2 SDF SMILES Flexibase

62860316

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-5-[(3S)-3-methylpiperidine-3-carbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic (4R)-5-[(3S)-3-methylpiperidine-…

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	6.38	-79.95	2	5	0	77	308.403	2	↓ MOL2 SDF SMILES Flexibase

62860317

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-5-[(3R)-3-methylpiperidine-3-carbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic (4R)-5-[(3R)-3-methylpiperidine-…

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	6.55	-67.32	2	5	0	77	308.403	2	↓ MOL2 SDF SMILES Flexibase

62860318

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5-[(3S)-3-methylpiperidine-3-carbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic (4S)-5-[(3S)-3-methylpiperidine-…

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	7.08	-65.09	2	5	0	77	308.403	2	↓ MOL2 SDF SMILES Flexibase

62860319

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-5-[(3R)-3-methylpiperidine-3-carbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic (4S)-5-[(3R)-3-methylpiperidine-…

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	7.15	-64.83	2	5	0	77	308.403	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 258538
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 = 258538 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=258538&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": "258538"        

    });
</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