BDBM13212 (3S,6S,9aS)-N-(diphenylmethyl)-6-[(2S)-2-(methylamino)butanamido]-5-oxo-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide::(3S,6S,9aS)-N-benzhydryl-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide::BMC175834 Compound 1b::JMC517169 Compound 13::JMC517352 Compound 1::SM-131::conformationally constrained Smac mimetic 2
SMILES: CC[C@H](NC)C(=O)N[C@H]1CCC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1
InChI Key: InChIKey=UKNQPDHAXSCGKL-ZJZGAYNASA-N
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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
cIAP-1 BIR3 (Homo sapiens (Human)) | BDBM13212 ((3S,6S,9aS)-N-(diphenylmethyl)-6-[(2S)-2-(methylam...) | PDB MMDB Reactome pathway KEGG B.MOAD GoogleScholar AffyNet | PC cid PC sid UniChem Patents Similars | Article PubMed | 1.30 | -12.0 | n/a | n/a | n/a | n/a | n/a | 7.5 | 22 |
Shanghai Institute of Organic Chemistry | 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: 7352-5 (2008) Article DOI: 10.1021/jm801146d BindingDB Entry DOI: 10.7270/Q2HQ3X7Z | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
cIAP-2 BIR3 (Homo sapiens (Human)) | BDBM13212 ((3S,6S,9aS)-N-(diphenylmethyl)-6-[(2S)-2-(methylam...) | PDB MMDB KEGG B.MOAD GoogleScholar AffyNet | PC cid PC sid UniChem Patents Similars | Article PubMed | 4.80 | -11.2 | n/a | n/a | n/a | n/a | n/a | 7.5 | 22 |
Shanghai Institute of Organic Chemistry | 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: 7352-5 (2008) Article DOI: 10.1021/jm801146d BindingDB Entry DOI: 10.7270/Q2HQ3X7Z | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
XIAP-BIR3 (Homo sapiens (Human)) | BDBM13212 ((3S,6S,9aS)-N-(diphenylmethyl)-6-[(2S)-2-(methylam...) | PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet | PC cid PC sid UniChem Patents Similars | Article PubMed | 61 | -9.74 | 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)) | BDBM13212 ((3S,6S,9aS)-N-(diphenylmethyl)-6-[(2S)-2-(methylam...) | PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet | PC cid PC sid UniChem Patents Similars | Article PubMed | 61 | -9.74 | 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)) | BDBM13212 ((3S,6S,9aS)-N-(diphenylmethyl)-6-[(2S)-2-(methylam...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem Patents Similars | Article PubMed | 61 | -9.77 | 530 | 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)) | BDBM13212 ((3S,6S,9aS)-N-(diphenylmethyl)-6-[(2S)-2-(methylam...) | PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet | PC cid PC sid UniChem Patents Similars | Article PubMed | 61 | -9.74 | n/a | n/a | n/a | n/a | n/a | 7.5 | 22 |
Shanghai Institute of Organic Chemistry | 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: 7352-5 (2008) Article DOI: 10.1021/jm801146d BindingDB Entry DOI: 10.7270/Q2HQ3X7Z | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (docked) | ||||||||||||
X-linked inhibitor of apoptosis protein (XIAP) (Homo sapiens (Human)) | BDBM13212 ((3S,6S,9aS)-N-(diphenylmethyl)-6-[(2S)-2-(methylam...) | PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 420 | 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 |