User Information

• Synonyms (2)
• Vendors (1)
• Annotations (3)
• Representations (1)
• Notes (0)
• Targets (0)
• Clustered (0)
• Reactome (0)
• Rings (0)
• Analogs (8)

ZINC12502378

• 12502378

Physical Representations

Activity (Go SEA)

• 12502380
  

  Analogs

  12502382

  

  12502384

  

  13581833

  

  13581849

  

  13581855

  

  Popular Name: (S)-1-((S)-3,3-Dimethyl-2-((S)-2-(methylamino)propanamido)butanoyl)-N-((R)-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamidehydrochloride (S)-1-((S)-3,3-Dimethyl-2-((S)-2…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • Tractus

    • TRA0083804
    • TRA0088024

  • ChemDB

    • 7974535

  • PubChem

    • 21157547

  • SureChEMBL

    • SCHEMBL4315737

  Draw Identity 99% 90% 80% 70%

  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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
  Ref Reference (pH 7)	1.53	8.94	-45.23	4	7	1	95	443.612	7	↓ MOL2 SDF SMILES Flexibase

  More about ZINC12502380
• 12502382
  

  Analogs

  12502384

  

  13581833

  

  13581849

  

  13581855

  

  28392050

  

  Popular Name: (S)-1-((S)-3,3-Dimethyl-2-((S)-2-(methylamino)propanamido)butanoyl)-N-((R)-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide (S)-1-((S)-3,3-Dimethyl-2-((S)-2…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • Anward

    • ANW-64886

  • Tractus

    • TRA0083804
    • TRA0088024

  • ChemDB

    • 7974535

  • PubChem

    • 21157547

  And 1 More

  Draw Identity 99% 90% 80% 70%

  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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
  Ref Reference (pH 7)	1.53	9.06	-42.5	4	7	1	95	443.612	7	↓ MOL2 SDF SMILES Flexibase

  More about ZINC12502382
• 12502384
  

  Analogs

  13581833

  

  13581849

  

  13581855

  

  28392050

  

  36489000

  

  Popular Name: (S)-1-((S)-3,3-Dimethyl-2-((S)-2-(methylamino)propanamido)butanoyl)-N-((R)-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamidehydrochloride (S)-1-((S)-3,3-Dimethyl-2-((S)-2…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • Tractus

    • TRA0083804
    • TRA0088024

  • ChemDB

    • 7974535

  • PubChem

    • 21157547

  • SureChEMBL

    • SCHEMBL4315737

  Draw Identity 99% 90% 80% 70%

  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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
  Ref Reference (pH 7)	1.53	9.06	-42.27	4	7	1	95	443.612	7	↓ MOL2 SDF SMILES Flexibase

  More about ZINC12502384
• 13581833
  

  Analogs

  36489000

  

  36489001

  

  3960063

  

  Popular Name: (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-methylaminopropanoyl]amino]butanoyl]-N-[(1S)-tetralin-1-yl]pyrr (2S)-1-[(2S)-3,3-dimethyl-2-[[(2…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • BindingDB.org

    • 13167

  • ChEMBL12

    • CHEMBL188062

  • ChEMBL12 10uM

    • CHEMBL188062

  • ChEMBL19

    • CHEMBL2096803

  • PubChem

    • 448704

  And 2 More

  Draw Identity 99% 90% 80% 70%

  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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
  Ref Reference (pH 7)	1.53	8.4	-44.35	4	7	1	95	443.612	7	↓ MOL2 SDF SMILES Flexibase

  More about ZINC13581833
• 13581849
  

  Analogs

  36489000

  

  36489001

  

  3960063

  

  Popular Name: (2S)-1-[(2S)-2-[[(2S)-2-dimethylaminopropanoyl]amino]-3,3-dimethyl-butanoyl]-N-[(1R)-tetralin-1-yl]p (2S)-1-[(2S)-2-[[(2S)-2-dimethyl…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • BindingDB.org

    • 13177

  • ChEMBL12

    • CHEMBL186871

  • ChEMBL19

    • CHEMBL2371816

  • PubChem

    • 11282499
    • 44396376

  Draw Identity 99% 90% 80% 70%

  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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
  Ref Reference (pH 7)	1.78	10.6	-41.56	3	7	1	83	457.639	7	↓ MOL2 SDF SMILES Flexibase

  More about ZINC13581849
• 13581855
  

  Analogs

  36489000

  

  36489001

  

  3960063

  

  Popular Name: (2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylaminopropanoyl]amino]butanoyl]-N-[(1R)-tetralin-1-yl]pyrr (2S)-1-[(2S)-3,3-dimethyl-2-[[(2…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • BindingDB.org

    • 13180

  • PubChem

    • 11351234

  Draw Identity 99% 90% 80% 70%

  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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
  Ref Reference (pH 7)	1.53	8.78	-44.67	4	7	1	95	443.612	7	↓ MOL2 SDF SMILES Flexibase

  More about ZINC13581855
• 28392050
  

  Analogs

  36489000

  

  36489001

  

  3960063

  

  Popular Name: (2S)-1-[(2S)-2-[[(2R)-2-dimethylaminopropanoyl]amino]-3,3-dimethyl-butanoyl]-N-[(1R)-tetralin-1-yl]p (2S)-1-[(2S)-2-[[(2R)-2-dimethyl…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • ChEMBL12

    • CHEMBL186871

  • PubChem

    • 44396376

  Draw Identity 99% 90% 80% 70%

  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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
  Ref Reference (pH 7)	1.78	10.73	-43.97	3	7	1	83	457.639	7	↓ MOL2 SDF SMILES Flexibase
  Hi High (pH 8-9.5)	1.78	8.36	-16.44	2	7	0	82	456.631	7	↓ MOL2 SDF SMILES Flexibase

  More about ZINC28392050
• 3960063
  

  Analogs

  12502378

  

  12502380

  

  12502382

  

  12502384

  

  13581833

  

  Popular Name: (S)-1-((S)-3,3-Dimethyl-2-((S)-2-(methylamino)propanamido)butanoyl)-N-((R)-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide 2,2,2-trifluoroacetate (S)-1-((S)-3,3-Dimethyl-2-((S)-2…

  Find On: PubMed — Wikipedia — Google

  Vendors

  • AK Scientific

    • 2998AC
    • 1857AC

  • Ark Pharm Building Blocks

    • AK103337

  • BePharm Building Blocks

    • B234876

  • BindingDB.org

    • 13166

  And 10 More

  Draw Identity 99% 90% 80% 70%

  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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
  Ref Reference (pH 7)	1.53	-2.79	-44.61	4	7	1	95	443.612	7	↓ MOL2 SDF SMILES Flexibase

  More about ZINC03960063