UCSF

ZINC03960063

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 25th, 2005 32 Yes

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

CAS Numbers: 762274-49-7 , [762274-49-7] , [845745-37-1]

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) 1.53 -2.79 -44.61 4 7 1 95 443.612 7 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 3.62e-02 g/l DrugBank-experimental

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 700 0.27 Binding ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 990 0.26 Functional ≤ 10μM
Z80488-2-O SK-MEL-5 (Melanoma Cells) (cluster #2 Of 3), Other Other 1300 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
XIAP_HUMAN P98170 Inhibitor Of Apoptosis Protein 3, Human 10 0.35 Binding ≤ 1μM
XIAP_HUMAN P98170 Inhibitor Of Apoptosis Protein 3, Human 10 0.35 Binding ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 990 0.26 Functional ≤ 10μM
Z80488 Z80488 SK-MEL-5 (Melanoma Cells) 1300 0.26 Functional ≤ 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% )