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BDBM240892 US9409888, 19

SMILES: CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cnc(cn2)C(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4cc(Br)ccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O

InChI Key: InChIKey=GXFYCRZLAIFTMD-XAGGQHATSA-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 = 240892   
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)
BDBM240892
PNG
(US9409888, 19)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cnc(cn2)C(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4cc(Br)ccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C56H54Br2N10O8/c1-31(59-3)51(69)63-43-29-67(47-13-9-7-11-45(47)65(55(43)73)27-39-37-19-17-35(57)23-33(37)15-21-49(39)75-5)53(71)41-25-62-42(26-61-41)54(72)68-30-44(64-52(70)32(2)60-4)56(74)66(46-12-8-10-14-48(46)68)28-40-38-20-18-36(58)24-34(38)16-22-50(40)76-6/h7-26,31-32,43-44,59-60H,27-30H2,1-6H3,(H,63,69)(H,64,70)/t31-,32-,43-,44-/m0/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 572n/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)
BDBM240892
PNG
(US9409888, 19)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cnc(cn2)C(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4cc(Br)ccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C56H54Br2N10O8/c1-31(59-3)51(69)63-43-29-67(47-13-9-7-11-45(47)65(55(43)73)27-39-37-19-17-35(57)23-33(37)15-21-49(39)75-5)53(71)41-25-62-42(26-61-41)54(72)68-30-44(64-52(70)32(2)60-4)56(74)66(46-12-8-10-14-48(46)68)28-40-38-20-18-36(58)24-34(38)16-22-50(40)76-6/h7-26,31-32,43-44,59-60H,27-30H2,1-6H3,(H,63,69)(H,64,70)/t31-,32-,43-,44-/m0/s1
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 0.325n/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