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

43767165

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-acetamidophenyl)methyl]-5-ethyl-4-methyl-thiophene-2-carboxamide N-[(4-acetamidophenyl)methyl]-5-…

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)	2.82	6.67	-13.08	2	4	0	58	316.426	5	↓ MOL2 SDF SMILES Flexibase

8486590

Analogs

37863511

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.40	-0.55	-8.81	1	4	0	55	309.774	5	↓ MOL2 SDF SMILES Flexibase

8486604

Analogs

37863514

Draw Identity 99% 90% 80% 70%

Popular Name: methyl-4-[(thiophen-2-ylformamido)methyl]benzoate methyl-4-[(thiophen-2-ylformamid…

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)	2.60	-0.21	-10.44	1	4	0	55	275.329	5	↓ MOL2 SDF SMILES Flexibase

40232168

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-N-[(2-ethoxyphenyl)methyl]-N-methyl-thiophene-2-carboxamide 5-bromo-N-[(2-ethoxyphenyl)methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.99	9.59	-8.11	0	3	0	30	354.269	5	↓ MOL2 SDF SMILES Flexibase

40232170

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-amino-2-oxo-ethyl)-5-bromo-N-[(4-bromophenyl)methyl]thiophene-2-carboxamide N-(2-amino-2-oxo-ethyl)-5-bromo-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.15	5.79	-14.37	2	4	0	63	432.137	5	↓ MOL2 SDF SMILES Flexibase

40232182

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-N-[(4-hydroxy-3-methoxy-phenyl)methyl]-N-methyl-thiophene-2-carboxamide 5-bromo-N-[(4-hydroxy-3-methoxy-…

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)	2.95	5.15	-11.72	1	4	0	50	356.241	4	↓ MOL2 SDF SMILES Flexibase

40232187

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-N-[(2-hydroxyphenyl)methyl]-N-methyl-thiophene-2-carboxamide 5-bromo-N-[(2-hydroxyphenyl)meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.55	6.72	-9.02	1	3	0	41	326.215	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.55	7.73	-53.26	0	3	-1	43	325.207	3	↓ MOL2 SDF SMILES Flexibase

40232196

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-N-[(3-hydroxyphenyl)methyl]-N-methyl-thiophene-2-carboxamide 5-bromo-N-[(3-hydroxyphenyl)meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.10	5.16	-10.85	1	3	0	41	326.215	3	↓ MOL2 SDF SMILES Flexibase

40232198

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide 5-bromo-N-(2-hydroxyethyl)-N-[(2…

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)	2.98	6.76	-12.06	1	4	0	50	370.268	6	↓ MOL2 SDF SMILES Flexibase

40232241

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-N-ethyl-N-[(1S)-1-(3-hydroxyphenyl)ethyl]thiophene-2-carboxamide 5-bromo-N-ethyl-N-[(1S)-1-(3-hyd…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.04	6.67	-7.77	1	3	0	41	354.269	4	↓ MOL2 SDF SMILES Flexibase

40232243

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-N-ethyl-N-[(1R)-1-(3-hydroxyphenyl)ethyl]thiophene-2-carboxamide 5-bromo-N-ethyl-N-[(1R)-1-(3-hyd…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.04	6.35	-11.07	1	3	0	41	354.269	4	↓ MOL2 SDF SMILES Flexibase

40232305

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-hydroxyprop-1-ynyl)-N-[(1S)-1-phenylethyl]thiophene-2-carboxamide 5-(3-hydroxyprop-1-ynyl)-N-[(1S)…

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)	2.80	5.44	-9.95	2	3	0	49	285.368	3	↓ MOL2 SDF SMILES Flexibase

40232307

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-hydroxyprop-1-ynyl)-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide 5-(3-hydroxyprop-1-ynyl)-N-[(1R)…

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)	2.80	5.44	-9.96	2	3	0	49	285.368	3	↓ MOL2 SDF SMILES Flexibase

40232309

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-hydroxybut-1-ynyl)-N-[(1S)-1-phenylethyl]thiophene-2-carboxamide 5-(4-hydroxybut-1-ynyl)-N-[(1S)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.07	6.21	-8.14	2	3	0	49	299.395	4	↓ MOL2 SDF SMILES Flexibase

40232311

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-hydroxybut-1-ynyl)-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide 5-(4-hydroxybut-1-ynyl)-N-[(1R)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.07	6.22	-8.19	2	3	0	49	299.395	4	↓ MOL2 SDF SMILES Flexibase

40232499

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide N-benzyl-5-(3-hydroxyprop-1-ynyl…

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)	2.24	4.6	-9.76	2	3	0	49	271.341	3	↓ MOL2 SDF SMILES Flexibase

40232501

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide N-benzyl-5-(4-hydroxybut-1-ynyl)…

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)	2.51	5.38	-8.01	2	3	0	49	285.368	4	↓ MOL2 SDF SMILES Flexibase

40232546

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-hydroxyprop-1-ynyl)-N-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide 5-(3-hydroxyprop-1-ynyl)-N-[(2-m…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.24	3.93	-11.54	2	4	0	59	301.367	4	↓ MOL2 SDF SMILES Flexibase

40232598

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-chlorophenyl)methyl]-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide N-[(2-chlorophenyl)methyl]-5-(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)	2.87	5.02	-10.56	2	3	0	49	305.786	3	↓ MOL2 SDF SMILES Flexibase

40232600

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-chlorophenyl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide N-[(2-chlorophenyl)methyl]-5-(4-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.14	5.79	-8.78	2	3	0	49	319.813	4	↓ MOL2 SDF SMILES Flexibase

40232602

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-hydroxyprop-1-ynyl)-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide 5-(3-hydroxyprop-1-ynyl)-N-[(4-m…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.29	3.89	-10.99	2	4	0	59	301.367	4	↓ MOL2 SDF SMILES Flexibase

40232632

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-5-(3-hydroxyprop-1-ynyl)-N-methyl-thiophene-2-carboxamide N-benzyl-5-(3-hydroxyprop-1-ynyl…

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)	2.48	6.3	-12.37	1	3	0	41	285.368	3	↓ MOL2 SDF SMILES Flexibase

40232634

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-5-(4-hydroxybut-1-ynyl)-N-methyl-thiophene-2-carboxamide N-benzyl-5-(4-hydroxybut-1-ynyl)…

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)	2.75	7.08	-10.36	1	3	0	41	299.395	4	↓ MOL2 SDF SMILES Flexibase

40232753

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-fluorophenyl)methyl]-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide N-[(4-fluorophenyl)methyl]-5-(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)	2.40	4.66	-10.25	2	3	0	49	289.331	3	↓ MOL2 SDF SMILES Flexibase

40232755

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-fluorophenyl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide N-[(4-fluorophenyl)methyl]-5-(4-…

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)	2.67	5.42	-8.45	2	3	0	49	303.358	4	↓ MOL2 SDF SMILES Flexibase

40232790

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-fluorophenyl)methyl]-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide N-[(2-fluorophenyl)methyl]-5-(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)	2.35	4.61	-11.43	2	3	0	49	289.331	3	↓ MOL2 SDF SMILES Flexibase

40232792

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-fluorophenyl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide N-[(2-fluorophenyl)methyl]-5-(4-…

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)	2.62	5.38	-9.48	2	3	0	49	303.358	4	↓ MOL2 SDF SMILES Flexibase

40232884

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-hydroxyprop-1-ynyl)-N-(p-tolylmethyl)thiophene-2-carboxamide 5-(3-hydroxyprop-1-ynyl)-N-(p-to…

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)	2.68	5.27	-9.77	2	3	0	49	285.368	3	↓ MOL2 SDF SMILES Flexibase

40232886

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-hydroxybut-1-ynyl)-N-(p-tolylmethyl)thiophene-2-carboxamide 5-(4-hydroxybut-1-ynyl)-N-(p-tol…

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)	2.96	6.03	-7.92	2	3	0	49	299.395	4	↓ MOL2 SDF SMILES Flexibase

40233027

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-chlorophenyl)methyl]-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide N-[(4-chlorophenyl)methyl]-5-(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)	2.91	5.11	-9.82	2	3	0	49	305.786	3	↓ MOL2 SDF SMILES Flexibase

40233029

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-chlorophenyl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide N-[(4-chlorophenyl)methyl]-5-(4-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.18	5.88	-7.93	2	3	0	49	319.813	4	↓ MOL2 SDF SMILES Flexibase

40233282

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-ethyl-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide N-benzyl-N-ethyl-5-(3-hydroxypro…

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)	2.86	7.1	-11.94	1	3	0	41	299.395	4	↓ MOL2 SDF SMILES Flexibase

40233427

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-hydroxyprop-1-ynyl)-N-methyl-N-(p-tolylmethyl)thiophene-2-carboxamide 5-(3-hydroxyprop-1-ynyl)-N-methy…

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)	2.93	6.98	-12.15	1	3	0	41	299.395	3	↓ MOL2 SDF SMILES Flexibase

40233432

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-fluorophenyl)methyl]-5-(3-hydroxyprop-1-ynyl)-N-methyl-thiophene-2-carboxamide N-[(3-fluorophenyl)methyl]-5-(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)	2.62	6.37	-15.19	1	3	0	41	303.358	3	↓ MOL2 SDF SMILES Flexibase

40233512

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-fluorophenyl)methyl]-5-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide N-[(3-fluorophenyl)methyl]-5-(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)	2.38	4.67	-10.65	2	3	0	49	289.331	3	↓ MOL2 SDF SMILES Flexibase

40233514

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-fluorophenyl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide N-[(3-fluorophenyl)methyl]-5-(4-…

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)	2.65	5.44	-8.72	2	3	0	49	303.358	4	↓ MOL2 SDF SMILES Flexibase

40233621

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-hydroxyprop-1-ynyl)-N-(o-tolylmethyl)thiophene-2-carboxamide 5-(3-hydroxyprop-1-ynyl)-N-(o-to…

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)	2.64	5.38	-9.65	2	3	0	49	285.368	3	↓ MOL2 SDF SMILES Flexibase

40233623

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-hydroxybut-1-ynyl)-N-(o-tolylmethyl)thiophene-2-carboxamide 5-(4-hydroxybut-1-ynyl)-N-(o-tol…

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)	2.91	6.15	-7.81	2	3	0	49	299.395	4	↓ MOL2 SDF SMILES Flexibase

40233625

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-hydroxyprop-1-ynyl)-N-(m-tolylmethyl)thiophene-2-carboxamide 5-(3-hydroxyprop-1-ynyl)-N-(m-to…

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)	2.66	5.27	-9.75	2	3	0	49	285.368	3	↓ MOL2 SDF SMILES Flexibase

40233626

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-hydroxybut-1-ynyl)-N-(m-tolylmethyl)thiophene-2-carboxamide 5-(4-hydroxybut-1-ynyl)-N-(m-tol…

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)	2.93	6.03	-7.97	2	3	0	49	299.395	4	↓ MOL2 SDF SMILES Flexibase

40233671

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-hydroxyprop-1-ynyl)-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide 5-(3-hydroxyprop-1-ynyl)-N-[(3-m…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.27	3.89	-11.19	2	4	0	59	301.367	4	↓ MOL2 SDF SMILES Flexibase

40332877

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(1S)-1-(2-hydroxyphenyl)ethyl]-N,5-dimethyl-thiophene-2-carboxamide 4-amino-N-[(1S)-1-(2-hydroxyphen…

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)	2.81	3.57	-10.54	3	4	0	67	290.388	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.81	3.35	-45.93	4	4	1	68	291.396	3	↓ MOL2 SDF SMILES Flexibase

40332878

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(1R)-1-(2-hydroxyphenyl)ethyl]-N,5-dimethyl-thiophene-2-carboxamide 4-amino-N-[(1R)-1-(2-hydroxyphen…

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)	2.81	3.63	-10.34	3	4	0	67	290.388	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.81	3.43	-47.15	4	4	1	68	291.396	3	↓ MOL2 SDF SMILES Flexibase

40332879

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-[(1S)-1-(2-hydroxyphenyl)ethyl]-N-methyl-thiophene-2-carboxamide 3-amino-N-[(1S)-1-(2-hydroxyphen…

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)	2.58	2.98	-10.24	3	4	0	67	276.361	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.58	2.9	-34.39	4	4	1	68	277.369	3	↓ MOL2 SDF SMILES Flexibase

40332880

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-[(1R)-1-(2-hydroxyphenyl)ethyl]-N-methyl-thiophene-2-carboxamide 3-amino-N-[(1R)-1-(2-hydroxyphen…

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)	2.58	2.87	-10.15	3	4	0	67	276.361	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.58	2.73	-36.23	4	4	1	68	277.369	3	↓ MOL2 SDF SMILES Flexibase

40333014

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-ethyl-N-[(1S)-1-(3-hydroxyphenyl)ethyl]-5-methyl-thiophene-2-carboxamide 4-amino-N-ethyl-N-[(1S)-1-(3-hyd…

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)	2.74	4.7	-9.2	3	4	0	67	304.415	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.74	4.49	-46.56	4	4	1	68	305.423	4	↓ MOL2 SDF SMILES Flexibase

40333015

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-ethyl-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-5-methyl-thiophene-2-carboxamide 4-amino-N-ethyl-N-[(1R)-1-(3-hyd…

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)	2.74	4.37	-12.2	3	4	0	67	304.415	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.74	4.17	-48.39	4	4	1	68	305.423	4	↓ MOL2 SDF SMILES Flexibase

40333016

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-ethyl-N-[(1S)-1-(3-hydroxyphenyl)ethyl]thiophene-2-carboxamide 3-amino-N-ethyl-N-[(1S)-1-(3-hyd…

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)	2.52	3.94	-9.06	3	4	0	67	290.388	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.52	3.86	-36.71	4	4	1	68	291.396	4	↓ MOL2 SDF SMILES Flexibase

40333017

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-ethyl-N-[(1R)-1-(3-hydroxyphenyl)ethyl]thiophene-2-carboxamide 3-amino-N-ethyl-N-[(1R)-1-(3-hyd…

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)	2.52	3.62	-11.83	3	4	0	67	290.388	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.52	3.52	-36.33	4	4	1	68	291.396	4	↓ MOL2 SDF SMILES Flexibase

40333265

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(3-methoxyphenyl)methyl]-N,5-dimethyl-thiophene-2-carboxamide 4-amino-N-[(3-methoxyphenyl)meth…

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)	2.34	5.31	-9.51	2	4	0	56	290.388	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.34	5.1	-45.98	3	4	1	57	291.396	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 3328
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 = 3328 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=3328&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": "3328"        

    });
</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