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36143533

Analogs

36287345
36287348
13488025

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Popular Name: (2R)-N-[(1R)-1-benzyl-2-oxo-ethyl]-1-(p-tolylsulfonyl)pyrrolidine-2-carboxamide (2R)-N-[(1R)-1-benzyl-2-oxo-ethy…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAN1-1-E	Calpain 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	81	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CAN1_PIG	P35750	Calpain 1, Pig	81	0.35	Binding ≤ 1μM
CAN1_PIG	P35750	Calpain 1, Pig	81	0.35	Binding ≤ 10μM

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	8.64	-23.57	1	6	0	84	400.5	7	↓ MOL2 SDF SMILES Flexibase

25464585

Analogs

33252043
33252044
22357034
22357036

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Popular Name: (2R)-1-(4-bromophenyl)sulfonyl-N-phenethyl-pyrrolidine-2-carboxamide (2R)-1-(4-bromophenyl)sulfonyl-N…

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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	8.48	-21.22	1	5	0	66	437.359	6	↓ MOL2 SDF SMILES Flexibase

25464590

Analogs

33252043
33252044
22357034
22357036

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Popular Name: (2S)-1-(4-bromophenyl)sulfonyl-N-phenethyl-pyrrolidine-2-carboxamide (2S)-1-(4-bromophenyl)sulfonyl-N…

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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	7.26	-20.98	1	5	0	66	437.359	6	↓ MOL2 SDF SMILES Flexibase

25464601

Analogs

32999945
32999946
3405581

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Popular Name: (2R)-1-(2-fluorophenyl)sulfonyl-N-phenethyl-pyrrolidine-2-carboxamide (2R)-1-(2-fluorophenyl)sulfonyl-…

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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	7.61	-24.06	1	5	0	66	376.453	6	↓ MOL2 SDF SMILES Flexibase

25464606

Analogs

32999945
32999946
3405581

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Popular Name: (2S)-1-(2-fluorophenyl)sulfonyl-N-phenethyl-pyrrolidine-2-carboxamide (2S)-1-(2-fluorophenyl)sulfonyl-…

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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	7.6	-24.76	1	5	0	66	376.453	6	↓ MOL2 SDF SMILES Flexibase

57910522

Analogs

25080910
25395898
25395904

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Popular Name: (2S)-N-[2-(3-fluorophenyl)ethyl]-1-(4-fluorophenyl)sulfonyl-pyrrolidine-2-carboxamide (2S)-N-[2-(3-fluorophenyl)ethyl]…

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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	6.79	-20.15	1	5	0	66	394.443	6	↓ MOL2 SDF SMILES Flexibase

57910525

Analogs

25080910
25395898
25395904

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Popular Name: (2R)-N-[2-(3-fluorophenyl)ethyl]-1-(4-fluorophenyl)sulfonyl-pyrrolidine-2-carboxamide (2R)-N-[2-(3-fluorophenyl)ethyl]…

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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	7.99	-21.12	1	5	0	66	394.443	6	↓ MOL2 SDF SMILES Flexibase

1378836

Analogs

25079686
25424026
34952780
34952781
39916605

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Popular Name: (2R)-1-(4-fluorophenyl)sulfonyl-N-homoveratryl-pyrrolidine-2-carboxamide (2R)-1-(4-fluorophenyl)sulfonyl-…

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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	7.12	-24.24	1	7	0	85	436.505	8	↓ MOL2 SDF SMILES Flexibase

1378837

Analogs

25079686
25424026
34952780
34952781
39916605

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Popular Name: (2S)-1-(4-fluorophenyl)sulfonyl-N-homoveratryl-pyrrolidine-2-carboxamide (2S)-1-(4-fluorophenyl)sulfonyl-…

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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	5.92	-23.62	1	7	0	85	436.505	8	↓ MOL2 SDF SMILES Flexibase

1379236

Analogs

25381089
25381095
25388862
25388867
25464601

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Popular Name: (2R)-1-(4-fluorophenyl)sulfonyl-N-phenethyl-pyrrolidine-2-carboxamide (2R)-1-(4-fluorophenyl)sulfonyl-…

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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)	2.71	-3.61	-19.61	1	5	0	66	376.453	6	↓ MOL2 SDF SMILES Flexibase

1379237

Analogs

25381089
25381095
25388862
25388867
25464601

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(4-fluorophenyl)sulfonyl-N-phenethyl-pyrrolidine-2-carboxamide (2S)-1-(4-fluorophenyl)sulfonyl-…

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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)	2.71	-4.47	-19.3	1	5	0	66	376.453	6	↓ MOL2 SDF SMILES Flexibase

1379255

Analogs

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Popular Name: (2R)-N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)sulfonyl-pyrrolidine-2-carboxamide (2R)-N-[2-(4-chlorophenyl)ethyl]…

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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)	3.39	-3.75	-20.15	1	5	0	66	410.898	6	↓ MOL2 SDF SMILES Flexibase

1379256

Analogs

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Popular Name: (2S)-N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)sulfonyl-pyrrolidine-2-carboxamide (2S)-N-[2-(4-chlorophenyl)ethyl]…

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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)	3.39	-4.61	-19.71	1	5	0	66	410.898	6	↓ MOL2 SDF SMILES Flexibase

1379487

Analogs

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Popular Name: (2S)-1-[4-(dimethylsulfamoyl)phenyl]sulfonyl-N-phenethyl-pyrrolidine-2-carboxamide (2S)-1-[4-(dimethylsulfamoyl)phe…

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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)	1.86	-9.2	-23.67	1	8	0	103	465.597	8	↓ MOL2 SDF SMILES Flexibase

1379489

Analogs

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Popular Name: (2R)-1-[4-(dimethylsulfamoyl)phenyl]sulfonyl-N-phenethyl-pyrrolidine-2-carboxamide (2R)-1-[4-(dimethylsulfamoyl)phe…

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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)	1.86	-8.34	-24	1	8	0	103	465.597	8	↓ MOL2 SDF SMILES Flexibase

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