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BDBM240902 US9409888, 13

SMILES: CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cc(C)c(cc2C)C(=O)N2C[C@H](NC(=O)[C@H](C)N)C(=O)N(Cc3c(OC)ccc4cc(Br)ccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O

InChI Key: InChIKey=WHHWXTAPRGBQGN-CLBURSBNSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 240902   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
XIAP protein BIR3


(Artificial Sequence)
BDBM240902
PNG
(US9409888, 13)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cc(C)c(cc2C)C(=O)N2C[C@H](NC(=O)[C@H](C)N)C(=O)N(Cc3c(OC)ccc4cc(Br)ccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C59H58Br2N8O8/c1-32-25-43(57(73)69-31-47(65-55(71)35(4)63-5)59(75)67(49-13-9-11-15-51(49)69)29-45-41-21-19-39(61)27-37(41)17-23-53(45)77-7)33(2)24-42(32)56(72)68-30-46(64-54(70)34(3)62)58(74)66(48-12-8-10-14-50(48)68)28-44-40-20-18-38(60)26-36(40)16-22-52(44)76-6/h8-27,34-35,46-47,63H,28-31,62H2,1-7H3,(H,64,70)(H,65,71)/t34-,35-,46-,47-/m0/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a>5.48E+3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)


BindingDB Entry DOI: 10.7270/Q2R78D4N
More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM240902
PNG
(US9409888, 13)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cc(C)c(cc2C)C(=O)N2C[C@H](NC(=O)[C@H](C)N)C(=O)N(Cc3c(OC)ccc4cc(Br)ccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C59H58Br2N8O8/c1-32-25-43(57(73)69-31-47(65-55(71)35(4)63-5)59(75)67(49-13-9-11-15-51(49)69)29-45-41-21-19-39(61)27-37(41)17-23-53(45)77-7)33(2)24-42(32)56(72)68-30-46(64-54(70)34(3)62)58(74)66(48-12-8-10-14-50(48)68)28-44-40-20-18-38(60)26-36(40)16-22-52(44)76-6/h8-27,34-35,46-47,63H,28-31,62H2,1-7H3,(H,64,70)(H,65,71)/t34-,35-,46-,47-/m0/s1
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 0.801n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)


BindingDB Entry DOI: 10.7270/Q2R78D4N
More data for this
Ligand-Target Pair