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

40333827

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(5-chloro-2-thienyl)methyl]-N-ethyl-1H-pyrrole-2-carboxamide 4-amino-N-[(5-chloro-2-thienyl)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)	2.42	5.63	-9.41	3	4	0	62	283.784	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	4.63	-50.83	3	4	1	60	284.792	4	↓ MOL2 SDF SMILES Flexibase

40333830

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(5-chloro-2-thienyl)methyl]-N-ethyl-1-methyl-pyrrole-2-carboxamide 4-amino-N-[(5-chloro-2-thienyl)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)	2.48	6.29	-7.55	2	4	0	51	297.811	4	↓ MOL2 SDF SMILES Flexibase

40333833

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(5-chloro-2-thienyl)methyl]-N,1-diethyl-pyrrole-2-carboxamide 4-amino-N-[(5-chloro-2-thienyl)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)	2.86	7.19	-9.32	2	4	0	51	311.838	5	↓ MOL2 SDF SMILES Flexibase

40333834

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(5-chloro-2-thienyl)methyl]-N-ethyl-1-propyl-pyrrole-2-carboxamide 4-amino-N-[(5-chloro-2-thienyl)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)	3.36	7.93	-9.24	2	4	0	51	325.865	6	↓ MOL2 SDF SMILES Flexibase

40333835

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(5-chloro-2-thienyl)methyl]-N-ethyl-1-isopropyl-pyrrole-2-carboxamide 4-amino-N-[(5-chloro-2-thienyl)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)	3.22	7.73	-7.27	2	4	0	51	325.865	5	↓ MOL2 SDF SMILES Flexibase

40333872

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(5-chloro-2-thienyl)methyl]-N-methyl-1H-pyrrole-2-carboxamide 4-amino-N-[(5-chloro-2-thienyl)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)	2.04	4.42	-10.13	3	4	0	62	269.757	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.60	3.14	-51.05	3	4	1	60	270.765	3	↓ MOL2 SDF SMILES Flexibase

40333873

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(5-chloro-2-thienyl)methyl]-N,1-dimethyl-pyrrole-2-carboxamide 4-amino-N-[(5-chloro-2-thienyl)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)	2.11	5.46	-10.57	2	4	0	51	283.784	3	↓ MOL2 SDF SMILES Flexibase

40333874

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(5-chloro-2-thienyl)methyl]-1-ethyl-N-methyl-pyrrole-2-carboxamide 4-amino-N-[(5-chloro-2-thienyl)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)	2.48	6.34	-9.72	2	4	0	51	297.811	4	↓ MOL2 SDF SMILES Flexibase

40333875

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(5-chloro-2-thienyl)methyl]-N-methyl-1-propyl-pyrrole-2-carboxamide 4-amino-N-[(5-chloro-2-thienyl)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)	2.99	7.09	-9.5	2	4	0	51	311.838	5	↓ MOL2 SDF SMILES Flexibase

40333876

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(5-chloro-2-thienyl)methyl]-1-isopropyl-N-methyl-pyrrole-2-carboxamide 4-amino-N-[(5-chloro-2-thienyl)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)	2.85	6.9	-10.1	2	4	0	51	311.838	4	↓ MOL2 SDF SMILES Flexibase

40333917

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-allyl-4-amino-N-[(5-chloro-2-thienyl)methyl]-1H-pyrrole-2-carboxamide N-allyl-4-amino-N-[(5-chloro-2-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)	2.69	6.29	-8.85	3	4	0	62	295.795	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.24	5.58	-51.37	3	4	1	60	296.803	5	↓ MOL2 SDF SMILES Flexibase

40333919

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-allyl-4-amino-N-[(5-chloro-2-thienyl)methyl]-1-methyl-pyrrole-2-carboxamide N-allyl-4-amino-N-[(5-chloro-2-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)	2.75	6.79	-9.58	2	4	0	51	309.822	5	↓ MOL2 SDF SMILES Flexibase

40333922

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-allyl-4-amino-N-[(5-chloro-2-thienyl)methyl]-1-ethyl-pyrrole-2-carboxamide N-allyl-4-amino-N-[(5-chloro-2-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)	3.13	7.72	-8.76	2	4	0	51	323.849	6	↓ MOL2 SDF SMILES Flexibase

40334032

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(5-bromo-2-thienyl)methyl]-N-ethyl-1H-pyrrole-2-carboxamide 4-amino-N-[(5-bromo-2-thienyl)me…

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)	2.55	5.74	-9.42	3	4	0	62	328.235	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	4.73	-50.84	3	4	1	60	329.243	4	↓ MOL2 SDF SMILES Flexibase

40334033

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(5-bromo-2-thienyl)methyl]-N-ethyl-1-methyl-pyrrole-2-carboxamide 4-amino-N-[(5-bromo-2-thienyl)me…

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	6.39	-7.59	2	4	0	51	342.262	4	↓ MOL2 SDF SMILES Flexibase

40334034

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(5-bromo-2-thienyl)methyl]-N,1-diethyl-pyrrole-2-carboxamide 4-amino-N-[(5-bromo-2-thienyl)me…

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)	2.99	7.29	-9.34	2	4	0	51	356.289	5	↓ MOL2 SDF SMILES Flexibase

40334035

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(5-bromo-2-thienyl)methyl]-N-ethyl-1-propyl-pyrrole-2-carboxamide 4-amino-N-[(5-bromo-2-thienyl)me…

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)	3.49	8.04	-9.28	2	4	0	51	370.316	6	↓ MOL2 SDF SMILES Flexibase

40334036

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(5-bromo-2-thienyl)methyl]-N-ethyl-1-isopropyl-pyrrole-2-carboxamide 4-amino-N-[(5-bromo-2-thienyl)me…

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)	3.35	7.83	-7.28	2	4	0	51	370.316	5	↓ MOL2 SDF SMILES Flexibase

40335506

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(5-bromo-2-thienyl)methyl]-1H-pyrrole-2-carboxamide 4-amino-N-[(5-bromo-2-thienyl)me…

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)	1.93	2.13	-8.59	4	4	0	71	300.181	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.49	0.28	-51.02	4	4	1	69	301.189	3	↓ MOL2 SDF SMILES Flexibase

40335507

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(5-bromo-2-thienyl)methyl]-1-methyl-pyrrole-2-carboxamide 4-amino-N-[(5-bromo-2-thienyl)me…

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)	1.99	3.75	-6.72	3	4	0	60	314.208	3	↓ MOL2 SDF SMILES Flexibase

40335508

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(5-bromo-2-thienyl)methyl]-1-ethyl-pyrrole-2-carboxamide 4-amino-N-[(5-bromo-2-thienyl)me…

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)	2.37	4.63	-6.31	3	4	0	60	328.235	4	↓ MOL2 SDF SMILES Flexibase

40335509

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(5-bromo-2-thienyl)methyl]-1-propyl-pyrrole-2-carboxamide 4-amino-N-[(5-bromo-2-thienyl)me…

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	5.38	-6.19	3	4	0	60	342.262	5	↓ MOL2 SDF SMILES Flexibase

40335510

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(5-bromo-2-thienyl)methyl]-1-isopropyl-pyrrole-2-carboxamide 4-amino-N-[(5-bromo-2-thienyl)me…

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)	2.73	5.2	-6.29	3	4	0	60	342.262	4	↓ MOL2 SDF SMILES Flexibase

53464539

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5-chloro-2-thienyl)methyl]-N,1-dimethyl-4-(methylsulfamoyl)pyrrole-2-carboxamide N-[(5-chloro-2-thienyl)methyl]-N…

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	3.71	-16.09	1	6	0	71	361.876	5	↓ MOL2 SDF SMILES Flexibase

36863133

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-1-isopropyl-N-methyl-N-(2-thienylmethyl)pyrrole-2-carboxamide 4-amino-1-isopropyl-N-methyl-N-(…

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)	2.05	6.27	-10.24	2	4	0	51	277.393	4	↓ MOL2 SDF SMILES Flexibase

36863134

Analogs

42352734

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-methyl-N-(2-thienylmethyl)-1H-pyrrole-2-carboxamide 4-amino-N-methyl-N-(2-thienylmet…

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	3.79	-11.13	3	4	0	62	235.312	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.80	2.51	-51.31	3	4	1	60	236.32	3	↓ MOL2 SDF SMILES Flexibase

36863135

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-1-ethyl-N-methyl-N-(2-thienylmethyl)pyrrole-2-carboxamide 4-amino-1-ethyl-N-methyl-N-(2-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)	1.68	5.71	-9.76	2	4	0	51	263.366	4	↓ MOL2 SDF SMILES Flexibase

36863137

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N,1-dimethyl-N-(2-thienylmethyl)pyrrole-2-carboxamide 4-amino-N,1-dimethyl-N-(2-thieny…

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	4.84	-10.61	2	4	0	51	249.339	3	↓ MOL2 SDF SMILES Flexibase

36863138

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-methyl-1-propyl-N-(2-thienylmethyl)pyrrole-2-carboxamide 4-amino-N-methyl-1-propyl-N-(2-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)	2.19	6.46	-9.67	2	4	0	51	277.393	5	↓ MOL2 SDF SMILES Flexibase

36863181

Analogs

9051434
9051438

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-1-isopropyl-N-[(1S)-1-(2-thienyl)ethyl]pyrrole-2-carboxamide 4-amino-1-isopropyl-N-[(1S)-1-(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)	2.36	5.31	-6.6	3	4	0	60	277.393	4	↓ MOL2 SDF SMILES Flexibase

36863182

Analogs

9051434
9051438

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-1-isopropyl-N-[(1R)-1-(2-thienyl)ethyl]pyrrole-2-carboxamide 4-amino-1-isopropyl-N-[(1R)-1-(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)	2.36	5.32	-6.71	3	4	0	60	277.393	4	↓ MOL2 SDF SMILES Flexibase

36863183

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(1S)-1-(2-thienyl)ethyl]-1H-pyrrole-2-carboxamide 4-amino-N-[(1S)-1-(2-thienyl)eth…

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)	1.55	2.22	-8.66	4	4	0	71	235.312	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.11	0.37	-50.59	4	4	1	69	236.32	3	↓ MOL2 SDF SMILES Flexibase

36863184

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(1R)-1-(2-thienyl)ethyl]-1H-pyrrole-2-carboxamide 4-amino-N-[(1R)-1-(2-thienyl)eth…

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)	1.55	2.22	-8.66	4	4	0	71	235.312	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.11	0.37	-50.56	4	4	1	69	236.32	3	↓ MOL2 SDF SMILES Flexibase

36863185

Analogs

9051434
9051438

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-1-ethyl-N-[(1S)-1-(2-thienyl)ethyl]pyrrole-2-carboxamide 4-amino-1-ethyl-N-[(1S)-1-(2-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)	2.00	4.73	-6.76	3	4	0	60	263.366	4	↓ MOL2 SDF SMILES Flexibase

36863186

Analogs

9051434
9051438

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-1-ethyl-N-[(1R)-1-(2-thienyl)ethyl]pyrrole-2-carboxamide 4-amino-1-ethyl-N-[(1R)-1-(2-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)	2.00	4.73	-6.66	3	4	0	60	263.366	4	↓ MOL2 SDF SMILES Flexibase

36863189

Analogs

9051434
9051438

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-1-methyl-N-[(1S)-1-(2-thienyl)ethyl]pyrrole-2-carboxamide 4-amino-1-methyl-N-[(1S)-1-(2-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)	1.62	3.87	-6.95	3	4	0	60	249.339	3	↓ MOL2 SDF SMILES Flexibase

36863190

Analogs

9051434
9051438

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-1-methyl-N-[(1R)-1-(2-thienyl)ethyl]pyrrole-2-carboxamide 4-amino-1-methyl-N-[(1R)-1-(2-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)	1.62	3.88	-6.97	3	4	0	60	249.339	3	↓ MOL2 SDF SMILES Flexibase

36863191

Analogs

9051434
9051438

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-1-propyl-N-[(1S)-1-(2-thienyl)ethyl]pyrrole-2-carboxamide 4-amino-1-propyl-N-[(1S)-1-(2-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)	2.50	5.49	-6.65	3	4	0	60	277.393	5	↓ MOL2 SDF SMILES Flexibase

36863192

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-1-propyl-N-[(1R)-1-(2-thienyl)ethyl]pyrrole-2-carboxamide 4-amino-1-propyl-N-[(1R)-1-(2-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)	2.50	5.49	-6.5	3	4	0	60	277.393	5	↓ MOL2 SDF SMILES Flexibase

25464949

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-allyl-1-methyl-4-(methylsulfamoyl)-N-(2-thienylmethyl)pyrrole-2-carboxamide N-allyl-1-methyl-4-(methylsulfam…

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	4.42	-14.69	1	6	0	71	353.469	7	↓ MOL2 SDF SMILES Flexibase

57290555

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: isopropyl isopropyl

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)	3.30	10.02	-12.7	1	5	0	62	348.468	6	↓ MOL2 SDF SMILES Flexibase

57290744

Analogs

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)	3.13	9	-15.7	1	5	0	62	334.441	6	↓ MOL2 SDF SMILES Flexibase

55108146

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-hydroxypropyl)-1-methyl-N-[(5-methyl-2-thienyl)methyl]pyrrole-2-carboxamide N-(3-hydroxypropyl)-1-methyl-N-[…

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)	1.75	6.02	-10.51	1	4	0	45	292.404	6	↓ MOL2 SDF SMILES Flexibase

55119485

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-methoxyethyl)-N-[(3-methyl-2-thienyl)methyl]-1H-pyrrole-2-carboxamide N-(2-methoxyethyl)-N-[(3-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)	2.19	6.78	-12.59	1	4	0	45	278.377	6	↓ MOL2 SDF SMILES Flexibase

65538225

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-allyl-4-bromo-N-(2-thienylmethyl)-1H-pyrrole-2-carboxamide N-allyl-4-bromo-N-(2-thienylmeth…

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)	3.21	8.43	-8.59	1	3	0	36	325.231	5	↓ MOL2 SDF SMILES Flexibase

48793683

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-N-[(4-bromo-2-thienyl)methyl]-1H-pyrrole-2-carboxamide 4-bromo-N-[(4-bromo-2-thienyl)me…

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)	3.06	4.76	-8.73	2	3	0	45	364.062	3	↓ MOL2 SDF SMILES Flexibase

48793685

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-bromo-2-thienyl)methyl]-4-chloro-1H-pyrrole-2-carboxamide N-[(4-bromo-2-thienyl)methyl]-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)	2.93	4.66	-8.82	2	3	0	45	319.611	3	↓ MOL2 SDF SMILES Flexibase

48793694

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-bromo-2-thienyl)methyl]-4-chloro-1-methyl-pyrrole-2-carboxamide N-[(4-bromo-2-thienyl)methyl]-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)	2.99	6.3	-6.23	1	3	0	34	333.638	3	↓ MOL2 SDF SMILES Flexibase

48793773

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-bromo-2-thienyl)methyl]-4,5-dichloro-1-methyl-pyrrole-2-carboxamide N-[(4-bromo-2-thienyl)methyl]-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)	3.80	6.65	-5.42	1	3	0	34	368.083	3	↓ MOL2 SDF SMILES Flexibase

48941495

Analogs

37844347
37844346

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-N-[(1S)-2,2-dimethyl-1-(2-thienyl)propyl]-1H-pyrrole-2-carboxamide 4-bromo-N-[(1S)-2,2-dimethyl-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)	4.21	6.72	-7.72	2	3	0	45	341.274	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 15766
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 = 15766 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=15766&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": "15766"        

    });
</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