BDBM13211 (3S,6S,9aS)-6-[(2S)-2-aminobutanamido]-N-(diphenylmethyl)-5-oxo-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide::BMC175834 Compound 1a::JMB384673 Smac001::JMC517169 Compound 12::conformationally constrained Smac mimetic 1
SMILES: CC[C@H](N)C(=O)N[C@H]1CCC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1
InChI Key: InChIKey=XWYMWLGPGRAJLM-MLCQCVOFSA-N
PDB links: 4 PDB IDs contain this monomer as substructures. 4 PDB IDs contain inhibitors having a similarity of 90% to this monomer.
Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kcal/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
XIAP-BIR3 (Homo sapiens (Human)) | BDBM13211 ((3S,6S,9aS)-6-[(2S)-2-aminobutanamido]-N-(diphenyl...) | PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet | PC cid PC sid UniChem Patents Similars | Article PubMed | 25 | -10.3 | n/a | n/a | n/a | n/a | n/a | 7.5 | 22 |
University of Michigan | Assay Description A quantitative in vitro binding assay using the fluorescence polarization (FP) based method was developed and used to determine the binding affinity ... | J Med Chem 49: 7916-20 (2006) Article DOI: 10.1021/jm061108d BindingDB Entry DOI: 10.7270/Q2VD6WPH | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (docked) | ||||||||||||
XIAP-BIR3 (Homo sapiens (Human)) | BDBM13211 ((3S,6S,9aS)-6-[(2S)-2-aminobutanamido]-N-(diphenyl...) | PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet | PC cid PC sid UniChem Patents Similars | Article PubMed | 25 | -10.3 | n/a | n/a | n/a | n/a | n/a | 7.5 | 22 |
University of Michigan | Assay Description Fluorescence polarization was measured on an Ultra plate reader at excitation and emission wavelengths of 485 and 530 nm, respectively. The equilibri... | J Med Chem 51: 7169-80 (2008) Article DOI: 10.1021/jm8006849 BindingDB Entry DOI: 10.7270/Q2CZ35G5 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (docked) | ||||||||||||
XIAP-BIR3 (Homo sapiens (Human)) | BDBM13211 ((3S,6S,9aS)-6-[(2S)-2-aminobutanamido]-N-(diphenyl...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem Patents Similars | Article PubMed | 25 | -10.3 | 460 | n/a | n/a | n/a | n/a | 7.5 | 23 |
Universita degli Studi di Milano | Assay Description Fluorescence polarization was measured on an Ultra plate reader (Tecan) at excitation and emission wavelengths of 485 and 530 nm, respectively. The e... | Bioorg Med Chem 17: 5834-56 (2009) Article DOI: 10.1016/j.bmc.2009.07.009 BindingDB Entry DOI: 10.7270/Q28W3BNV | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
XIAP-BIR3 (Homo sapiens (Human)) | BDBM13211 ((3S,6S,9aS)-6-[(2S)-2-aminobutanamido]-N-(diphenyl...) | PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet | PC cid PC sid UniChem Patents Similars | Article PubMed | 420 | -8.61 | 460 | n/a | n/a | n/a | n/a | 7.5 | 22 |
University of Milano | Assay Description Fluorescence polarization was measured on an Ultra plate reader (Tecan) at excitation and emission wavelengths of 485 and 530 nm, respectively. The e... | J Mol Biol 384: 673-89 (2008) Article DOI: 10.1016/j.jmb.2008.09.064 BindingDB Entry DOI: 10.7270/Q2NG4NZ8 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (docked) | ||||||||||||
X-linked inhibitor of apoptosis protein (XIAP) (Homo sapiens (Human)) | BDBM13211 ((3S,6S,9aS)-6-[(2S)-2-aminobutanamido]-N-(diphenyl...) | PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 360 | n/a | n/a | n/a | n/a | n/a | n/a |
Universita degli Studi di Milano | Assay Description Fluorescence polarization was measured on an Ultra plate reader (Tecan) at excitation and emission wavelengths of 485 and 530 nm, respectively. The e... | Bioorg Med Chem 17: 5834-56 (2009) Article DOI: 10.1016/j.bmc.2009.07.009 BindingDB Entry DOI: 10.7270/Q28W3BNV | |||||||||||
More data for this Ligand-Target Pair |