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BDBM26204 (3S,6S,7R,9aS)-6-[(2S)-2-aminobutanamido]-7-(aminomethyl)-N-(diphenylmethyl)-5-oxo-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide::BMC175834 Compound 4a::Smac010

SMILES: CC[C@H](N)C(=O)N[C@H]1[C@@H](CN)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1

InChI Key: InChIKey=XXJHZERDDCOFPK-MWLDLXFENA-N

Data: 1 KI  3 IC50

PDB links: 1 PDB ID matches this monomer. 1 PDB ID contains this monomer as substructures. 1 PDB ID contains inhibitors having a similarity of 90% to this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 26204   
Target
(Institution)
LigandTarget
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
pHTemp
°C
XIAP-BIR3


(Homo sapiens (human))
BDBM26204
PNG
((3S,6S,7R,9aS)-6-[(2S)-2-aminobutanamido]-7-(amino...)
Show SMILES CC[C@H](N)C(=O)N[C@H]1[C@@H](CN)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1/C28H37N5O3/c1-2-22(30)26(34)32-25-20(17-29)13-14-21-15-16-23(33(21)28(25)36)27(35)31-24(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20-25H,2,13-17,29-30H2,1H3,(H,31,35)(H,32,34)/t20-,21+,22+,23+,25+/s2
PDB
MMDB

KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
MMDB
PDB
Article
PubMed
870 -8.18 970n/an/an/an/a7.522



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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
XIAP-BIR3


(Homo sapiens (Human))
BDBM26204
PNG
((3S,6S,7R,9aS)-6-[(2S)-2-aminobutanamido]-7-(amino...)
Show SMILES CC[C@H](N)C(=O)N[C@H]1[C@@H](CN)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1/C28H37N5O3/c1-2-22(30)26(34)32-25-20(17-29)13-14-21-15-16-23(33(21)28(25)36)27(35)31-24(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20-25H,2,13-17,29-30H2,1H3,(H,31,35)(H,32,34)/t20-,21+,22+,23+,25+/s2
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
Article
PubMed
n/an/a 970n/an/an/an/a7.523



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)

More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM26204
PNG
((3S,6S,7R,9aS)-6-[(2S)-2-aminobutanamido]-7-(amino...)
Show SMILES CC[C@H](N)C(=O)N[C@H]1[C@@H](CN)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1/C28H37N5O3/c1-2-22(30)26(34)32-25-20(17-29)13-14-21-15-16-23(33(21)28(25)36)27(35)31-24(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20-25H,2,13-17,29-30H2,1H3,(H,31,35)(H,32,34)/t20-,21+,22+,23+,25+/s2
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
PDB
Article
PubMed
n/an/a 110n/an/an/an/a7.523



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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)