UCSF

ZINC14951816

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 18th, 2008 27 Yes

Popular Name: (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methyl-butanoyl]-N-(cyclohexylmethyl)pyrrolidine-2-c (2S)-1-[(2S)-2-[[(2S)-2-aminopro…

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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) 0.87 4.94 -50.03 5 7 1 106 381.541 7 ↓
Hi High (pH 8-9.5) 0.87 4.86 -14.06 4 7 0 105 380.533 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
XIAP-1-E Inhibitor Of Apoptosis Protein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 1270 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
XIAP_HUMAN P98170 Inhibitor Of Apoptosis Protein 3, Human 1270 0.31 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
deactivation of the beta-catenin transactivating complex
SMAC binds to IAPs
SMAC-mediated dissociation of IAP:caspase complexes

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