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

8010017

Analogs

21805655
42171261
42171262

Draw Identity 99% 90% 80% 70%

Popular Name: 3-cyclohexyl-N-(4-methyl-3-sulfamoyl-phenyl)-propanamide 3-cyclohexyl-N-(4-methyl-3-sulfa…

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)	3.20	3.88	-13.2	3	5	0	89	324.446	5	↓ MOL2 SDF SMILES Flexibase

35634920

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-cyclohexyl-N-[4-[(1S)-1-(methylamino)ethyl]phenyl]propanamide 3-cyclohexyl-N-[4-[(1S)-1-(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)	4.25	8.67	-40.76	3	3	1	46	289.443	6	↓ MOL2 SDF SMILES Flexibase

35634921

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-cyclohexyl-N-[4-[(1R)-1-(methylamino)ethyl]phenyl]propanamide 3-cyclohexyl-N-[4-[(1R)-1-(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)	4.25	8.67	-41.78	3	3	1	46	289.443	6	↓ MOL2 SDF SMILES Flexibase

35635268

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-cyclohexyl-N-[3-[(1S)-1-(methylamino)ethyl]phenyl]propanamide 3-cyclohexyl-N-[3-[(1S)-1-(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)	4.22	8.67	-44.94	3	3	1	46	289.443	6	↓ MOL2 SDF SMILES Flexibase

35635269

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-cyclohexyl-N-[3-[(1R)-1-(methylamino)ethyl]phenyl]propanamide 3-cyclohexyl-N-[3-[(1R)-1-(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)	4.22	8.68	-45.89	3	3	1	46	289.443	6	↓ MOL2 SDF SMILES Flexibase

35643223

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-cyclohexyl-N-[2-[(1S)-1-(methylamino)ethyl]phenyl]propanamide 3-cyclohexyl-N-[2-[(1S)-1-(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)	4.20	9	-49.62	3	3	1	46	289.443	6	↓ MOL2 SDF SMILES Flexibase

35643226

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-cyclohexyl-N-[2-[(1R)-1-(methylamino)ethyl]phenyl]propanamide 3-cyclohexyl-N-[2-[(1R)-1-(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)	4.20	8.98	-48.11	3	3	1	46	289.443	6	↓ MOL2 SDF SMILES Flexibase

36156941

Analogs

37865146

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-cyano-3-fluoro-phenyl)-3-cyclohexyl-propanamide N-(2-cyano-3-fluoro-phenyl)-3-cy…

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)	3.95	8.63	-7.29	1	3	0	53	274.339	4	↓ MOL2 SDF SMILES Flexibase

36158796

Analogs

37865147

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-carbamothioyl-3-fluoro-phenyl)-3-cyclohexyl-propanamide N-(2-carbamothioyl-3-fluoro-phen…

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)	4.00	7.5	-14.25	3	3	0	55	308.422	5	↓ MOL2 SDF SMILES Flexibase

21144123

Analogs

4371451
4417235
4418663

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-cyclohexylpropanoylamino)-N-isobutyl-benzamide 3-(3-cyclohexylpropanoylamino)-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)	4.42	8.78	-18.18	2	4	0	58	330.472	7	↓ MOL2 SDF SMILES Flexibase

36541846

Analogs

36541847

Draw Identity 99% 90% 80% 70%

Popular Name: (E,2S)-N-tert-butyl-2-[2-chloro-N-(3-cyclohexylpropanoyl)anilino]hept-3-enamide (E,2S)-N-tert-butyl-2-[2-chloro-…

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)	6.81	15.82	-11.41	1	4	0	49	447.063	10	↓ MOL2 SDF SMILES Flexibase

36541847

Analogs

36541846

Draw Identity 99% 90% 80% 70%

Popular Name: (E,2R)-N-tert-butyl-2-[2-chloro-N-(3-cyclohexylpropanoyl)anilino]hept-3-enamide (E,2R)-N-tert-butyl-2-[2-chloro-…

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)	6.81	14.64	-6.74	1	4	0	49	447.063	10	↓ MOL2 SDF SMILES Flexibase

36541851

Analogs

36541852

Draw Identity 99% 90% 80% 70%

Popular Name: (E,2S)-2-[2-chloro-N-(3-cyclohexylpropanoyl)anilino]-N-(1,1,3,3-tetramethylbutyl)hept-3-enamide (E,2S)-2-[2-chloro-N-(3-cyclohex…

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)	8.34	19.19	-9.31	1	4	0	49	503.171	12	↓ MOL2 SDF SMILES Flexibase

36541852

Analogs

36541851

Draw Identity 99% 90% 80% 70%

Popular Name: (E,2R)-2-[2-chloro-N-(3-cyclohexylpropanoyl)anilino]-N-(1,1,3,3-tetramethylbutyl)hept-3-enamide (E,2R)-2-[2-chloro-N-(3-cyclohex…

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)	8.34	18.62	-10.5	1	4	0	49	503.171	12	↓ MOL2 SDF SMILES Flexibase

36541854

Analogs

36541856

Draw Identity 99% 90% 80% 70%

Popular Name: (E,2R)-N-butyl-2-[2-chloro-N-(3-cyclohexylpropanoyl)anilino]hept-3-enamide (E,2R)-N-butyl-2-[2-chloro-N-(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)	7.06	16.51	-12.34	1	4	0	49	447.063	12	↓ MOL2 SDF SMILES Flexibase

36541856

Analogs

36541854

Draw Identity 99% 90% 80% 70%

Popular Name: (E,2S)-N-butyl-2-[2-chloro-N-(3-cyclohexylpropanoyl)anilino]hept-3-enamide (E,2S)-N-butyl-2-[2-chloro-N-(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)	7.06	15.92	-11.14	1	4	0	49	447.063	12	↓ MOL2 SDF SMILES Flexibase

36541865

Analogs

36541866
36541869
36541870
36541871
36541872

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-tert-butyl-2-[2-chloro-N-(3-cyclohexylpropanoyl)anilino]-3-ethyl-pentanamide (2S)-N-tert-butyl-2-[2-chloro-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)	6.74	14.07	-4.63	1	4	0	49	449.079	10	↓ MOL2 SDF SMILES Flexibase

36541866

Analogs

36541869
36541870
36541871
36541872
36541865

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-tert-butyl-2-[2-chloro-N-(3-cyclohexylpropanoyl)anilino]-3-ethyl-pentanamide (2R)-N-tert-butyl-2-[2-chloro-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)	6.74	13.66	-4.83	1	4	0	49	449.079	10	↓ MOL2 SDF SMILES Flexibase

36541869

Analogs

36541870
36541871
36541872
36541866
36541865

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[2-chloro-N-(3-cyclohexylpropanoyl)anilino]-3-ethyl-N-(1,1,3,3-tetramethylbutyl)pentanamide (2S)-2-[2-chloro-N-(3-cyclohexyl…

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)	8.29	17.06	-3.88	1	4	0	49	505.187	12	↓ MOL2 SDF SMILES Flexibase

36541870

Analogs

36541871
36541872
36541866
36541869
36541865

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[2-chloro-N-(3-cyclohexylpropanoyl)anilino]-3-ethyl-N-(1,1,3,3-tetramethylbutyl)pentanamide (2R)-2-[2-chloro-N-(3-cyclohexyl…

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)	8.29	15.57	-3.9	1	4	0	49	505.187	12	↓ MOL2 SDF SMILES Flexibase

36541871

Analogs

36541872
36541866
36541869
36541870
36541865

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-butyl-2-[2-chloro-N-(3-cyclohexylpropanoyl)anilino]-3-ethyl-pentanamide (2R)-N-butyl-2-[2-chloro-N-(3-cy…

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)	6.99	14.75	-6.59	1	4	0	49	449.079	12	↓ MOL2 SDF SMILES Flexibase

36541872

Analogs

36541866
36541869
36541870
36541871
36541865

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-butyl-2-[2-chloro-N-(3-cyclohexylpropanoyl)anilino]-3-ethyl-pentanamide (2S)-N-butyl-2-[2-chloro-N-(3-cy…

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)	6.99	14.36	-4.98	1	4	0	49	449.079	12	↓ MOL2 SDF SMILES Flexibase

36541897

Analogs

36541898
36541899
36541900

Draw Identity 99% 90% 80% 70%

Popular Name: (Z,2S)-N-tert-butyl-2-[2-chloro-N-(3-cyclohexylpropanoyl)anilino]pent-3-enamide (Z,2S)-N-tert-butyl-2-[2-chloro-…

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)	5.51	14.17	-11.69	1	4	0	49	419.009	8	↓ MOL2 SDF SMILES Flexibase

36541898

Analogs

36541899
36541900
36541897

Draw Identity 99% 90% 80% 70%

Popular Name: (E,2S)-N-tert-butyl-2-[2-chloro-N-(3-cyclohexylpropanoyl)anilino]pent-3-enamide (E,2S)-N-tert-butyl-2-[2-chloro-…

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)	5.51	14.02	-10.6	1	4	0	49	419.009	8	↓ MOL2 SDF SMILES Flexibase

36541899

Analogs

36541900
36541897
36541898

Draw Identity 99% 90% 80% 70%

Popular Name: (Z,2R)-N-tert-butyl-2-[2-chloro-N-(3-cyclohexylpropanoyl)anilino]pent-3-enamide (Z,2R)-N-tert-butyl-2-[2-chloro-…

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)	5.51	12.96	-7.43	1	4	0	49	419.009	8	↓ MOL2 SDF SMILES Flexibase

36541900

Analogs

36541897
36541898
36541899

Draw Identity 99% 90% 80% 70%

Popular Name: (E,2R)-N-tert-butyl-2-[2-chloro-N-(3-cyclohexylpropanoyl)anilino]pent-3-enamide (E,2R)-N-tert-butyl-2-[2-chloro-…

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)	5.51	14.48	-11.4	1	4	0	49	419.009	8	↓ MOL2 SDF SMILES Flexibase

36541909

Analogs

36541910
36541911
36541912

Draw Identity 99% 90% 80% 70%

Popular Name: (Z,2S)-2-[2-chloro-N-(3-cyclohexylpropanoyl)anilino]-N-(1,1,3,3-tetramethylbutyl)pent-3-enamide (Z,2S)-2-[2-chloro-N-(3-cyclohex…

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)	7.10	17.46	-10.64	1	4	0	49	475.117	10	↓ MOL2 SDF SMILES Flexibase

36541910

Analogs

36541911
36541912
36541909

Draw Identity 99% 90% 80% 70%

Popular Name: (E,2S)-2-[2-chloro-N-(3-cyclohexylpropanoyl)anilino]-N-(1,1,3,3-tetramethylbutyl)pent-3-enamide (E,2S)-2-[2-chloro-N-(3-cyclohex…

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)	7.10	17.65	-9.65	1	4	0	49	475.117	10	↓ MOL2 SDF SMILES Flexibase

36541911

Analogs

36541912
36541909
36541910

Draw Identity 99% 90% 80% 70%

Popular Name: (Z,2R)-2-[2-chloro-N-(3-cyclohexylpropanoyl)anilino]-N-(1,1,3,3-tetramethylbutyl)pent-3-enamide (Z,2R)-2-[2-chloro-N-(3-cyclohex…

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)	7.10	16.32	-6.96	1	4	0	49	475.117	10	↓ MOL2 SDF SMILES Flexibase

36541912

Analogs

36541909
36541910
36541911

Draw Identity 99% 90% 80% 70%

Popular Name: (E,2R)-2-[2-chloro-N-(3-cyclohexylpropanoyl)anilino]-N-(1,1,3,3-tetramethylbutyl)pent-3-enamide (E,2R)-2-[2-chloro-N-(3-cyclohex…

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)	7.10	17.08	-10.76	1	4	0	49	475.117	10	↓ MOL2 SDF SMILES Flexibase

36541913

Analogs

36541914
36541915
36541916

Draw Identity 99% 90% 80% 70%

Popular Name: (Z,2R)-N-butyl-2-[2-chloro-N-(3-cyclohexylpropanoyl)anilino]pent-3-enamide (Z,2R)-N-butyl-2-[2-chloro-N-(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)	5.76	13.15	-7.96	1	4	0	49	419.009	10	↓ MOL2 SDF SMILES Flexibase

36541914

Analogs

36541915
36541916
36541913

Draw Identity 99% 90% 80% 70%

Popular Name: (E,2R)-N-butyl-2-[2-chloro-N-(3-cyclohexylpropanoyl)anilino]pent-3-enamide (E,2R)-N-butyl-2-[2-chloro-N-(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)	5.76	14.96	-12.52	1	4	0	49	419.009	10	↓ MOL2 SDF SMILES Flexibase

36541915

Analogs

36541916
36541913
36541914

Draw Identity 99% 90% 80% 70%

Popular Name: (Z,2S)-N-butyl-2-[2-chloro-N-(3-cyclohexylpropanoyl)anilino]pent-3-enamide (Z,2S)-N-butyl-2-[2-chloro-N-(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)	5.76	14.56	-12.62	1	4	0	49	419.009	10	↓ MOL2 SDF SMILES Flexibase

36541916

Analogs

36541913
36541914
36541915

Draw Identity 99% 90% 80% 70%

Popular Name: (E,2S)-N-butyl-2-[2-chloro-N-(3-cyclohexylpropanoyl)anilino]pent-3-enamide (E,2S)-N-butyl-2-[2-chloro-N-(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)	5.76	14.39	-11.43	1	4	0	49	419.009	10	↓ MOL2 SDF SMILES Flexibase

36541917

Analogs

36541918
36541919
36541920
36541923
36541924

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-tert-butyl-2-[2-chloro-N-(3-cyclohexylpropanoyl)anilino]heptanamide (2S)-N-tert-butyl-2-[2-chloro-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)	7.06	14.84	-9.35	1	4	0	49	449.079	11	↓ MOL2 SDF SMILES Flexibase

36541918

Analogs

36541919
36541920
36541923
36541924
36541917

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-tert-butyl-2-[2-chloro-N-(3-cyclohexylpropanoyl)anilino]heptanamide (2R)-N-tert-butyl-2-[2-chloro-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)	7.06	16.03	-11.26	1	4	0	49	449.079	11	↓ MOL2 SDF SMILES Flexibase

36541921

Analogs

36541922

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[2-chloro-N-(3-cyclohexylpropanoyl)anilino]-N-(1,1,3,3-tetramethylbutyl)heptanamide (2S)-2-[2-chloro-N-(3-cyclohexyl…

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)	8.51	18.64	-7.29	1	4	0	49	505.187	13	↓ MOL2 SDF SMILES Flexibase

36541922

Analogs

36541921

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[2-chloro-N-(3-cyclohexylpropanoyl)anilino]-N-(1,1,3,3-tetramethylbutyl)heptanamide (2R)-2-[2-chloro-N-(3-cyclohexyl…

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)	8.51	18.67	-10.6	1	4	0	49	505.187	13	↓ MOL2 SDF SMILES Flexibase

36541923

Analogs

36541924
36541917
36541918
36541919
36541920

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-butyl-2-[2-chloro-N-(3-cyclohexylpropanoyl)anilino]heptanamide (2S)-N-butyl-2-[2-chloro-N-(3-cy…

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)	7.31	15.08	-9.98	1	4	0	49	449.079	13	↓ MOL2 SDF SMILES Flexibase

36541924

Analogs

36541917
36541918
36541919
36541920
36541923

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-butyl-2-[2-chloro-N-(3-cyclohexylpropanoyl)anilino]heptanamide (2R)-N-butyl-2-[2-chloro-N-(3-cy…

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)	7.31	16.4	-12.55	1	4	0	49	449.079	13	↓ MOL2 SDF SMILES Flexibase

13008008

Analogs

37000373
37001914
37001924
37001941
37001942

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)	4.14	8.95	-9.86	1	4	0	55	325.355	6	↓ MOL2 SDF SMILES Flexibase

13014017

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3-cyclohexylpropanoylamino)-N,N-dimethyl-benzamide 4-(3-cyclohexylpropanoylamino)-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)	3.10	8.06	-13.46	1	4	0	49	302.418	5	↓ MOL2 SDF SMILES Flexibase

13258404

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-(3-cyclohexylpropanoylamino)benzoyl]amino]acetic 2-[[4-(3-cyclohexylpropanoylamin…

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)	1.66	6.38	-51.06	2	6	-1	98	331.392	7	↓ MOL2 SDF SMILES Flexibase

13259486

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-cyclohexylpropanoylamino)benzoic 3-(3-cyclohexylpropanoylamino)be…

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)	4.01	7.78	-65.23	1	4	-1	69	274.34	5	↓ MOL2 SDF SMILES Flexibase

13260181

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-(3-cyclohexylpropanoylamino)benzoic 5-chloro-2-(3-cyclohexylpropanoy…

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)	4.83	8.58	-42.79	1	4	-1	69	308.785	5	↓ MOL2 SDF SMILES Flexibase

13260929

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-cyclohexylpropanoylamino)-4,5-dimethoxy-benzoic 2-(3-cyclohexylpropanoylamino)-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)	3.79	8.29	-44.83	1	6	-1	88	334.392	7	↓ MOL2 SDF SMILES Flexibase

13261143

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-4-(3-cyclohexylpropanoylamino)-2-methoxy-benzoic 5-chloro-4-(3-cyclohexylpropanoy…

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)	4.71	9.43	-53.65	1	5	-1	78	338.811	6	↓ MOL2 SDF SMILES Flexibase

13404313

Analogs

37855721

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[4-(3-cyclohexylpropanoylamino)phenyl]prop-2-enoic (E)-3-[4-(3-cyclohexylpropanoyla…

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)	4.10	9	-57.62	1	4	-1	69	300.378	6	↓ MOL2 SDF SMILES Flexibase

13428487

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-cyclohexylpropanoylamino)-4-fluoro-benzoic 2-(3-cyclohexylpropanoylamino)-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)	4.31	8.21	-41.74	1	4	-1	69	292.33	5	↓ MOL2 SDF SMILES Flexibase

14804621

Analogs

21692359
36982309
36982331
37019894
37019895

Draw Identity 99% 90% 80% 70%

Popular Name: 3-cyclohexyl-N-(4-ethylsulfonylphenyl)propanamide 3-cyclohexyl-N-(4-ethylsulfonylp…

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)	3.37	6.57	-14.77	1	4	0	63	323.458	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 5837
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 = 5837 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=5837&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": "5837"        

    });
</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