UCSF

ZINC27332386

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 15th, 2009 30 No

Popular Name: (3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl (3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-1…

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Download: MOL2 SDF SMILES Flexibase

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) -2.88 5.46 -63.07 2 11 -1 156 423.446 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CEL2A-2-E Elastase 2A (cluster #2 Of 2), Eukaryotic Eukaryotes 690 0.29 Binding ≤ 10μM
CELA1-1-E Elastase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 690 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CELA1_PIG P00772 Elastase 1, Pig 690 0.29 Binding ≤ 1μM
CEL2A_PIG P08419 Elastase 2A, Pig 690 0.29 Binding ≤ 1μM
CELA1_PIG P00772 Elastase 1, Pig 690 0.29 Binding ≤ 10μM
CEL2A_PIG P08419 Elastase 2A, Pig 690 0.29 Binding ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )