UCSF

ZINC13445493

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 19th, 2008 35 No

Popular Name: (4S)-4-[[(2S,3S)-2-acetamido-3-methyl-pentanoyl]amino]-5-[(2S)-2-[[(1S)-1-formyl-3-hydroxy-3-oxo-pro (4S)-4-[[(2S,3S)-2-acetamido-3-m…

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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) -1.88 5.38 -124.28 3 13 -2 205 496.517 14 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GRAB-1-E Granzyme B (cluster #1 Of 1), Eukaryotic Eukaryotes 80 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GRAB_HUMAN P10144 Granzyme B, Human 80 0.28 Binding ≤ 1μM
GRAB_HUMAN P10144 Granzyme B, Human 80 0.28 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation, myristolyation of BID and translocation to mitochondria
NOTCH2 intracellular domain regulates transcription

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

No pre-computed analogs available. Try a structural similarity search.