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BDBM240886 US9409888, 4

SMILES: CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@H](C[C@H]1C(=O)NC1CCCCC1)NC(=O)c1ccc(cc1)C(=O)N1C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc12

InChI Key: InChIKey=DUMCUFNHQURVRM-MUUCLWMVSA-N

Data: 2 IC50

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 2 hits for monomerid = 240886   
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)
BDBM240886
PNG
(US9409888, 4)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@H](C[C@H]1C(=O)NC1CCCCC1)NC(=O)c1ccc(cc1)C(=O)N1C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc12
Show InChI InChI=1S/C56H70BrN9O8/c1-33(58-3)50(67)62-44-32-66(46-19-13-12-18-45(46)65(55(44)72)31-43-42-26-25-39(57)28-38(42)24-27-48(43)74-5)54(71)37-22-20-36(21-23-37)52(69)61-41-29-47(53(70)60-40-16-10-7-11-17-40)64(30-41)56(73)49(35-14-8-6-9-15-35)63-51(68)34(2)59-4/h12-13,18-28,33-35,40-41,44,47,49,58-59H,6-11,14-17,29-32H2,1-5H3,(H,60,70)(H,61,69)(H,62,67)(H,63,68)/t33-,34-,41-,44-,47-,49-/m0/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 471n/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)
BDBM240886
PNG
(US9409888, 4)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@H](C[C@H]1C(=O)NC1CCCCC1)NC(=O)c1ccc(cc1)C(=O)N1C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc12
Show InChI InChI=1S/C56H70BrN9O8/c1-33(58-3)50(67)62-44-32-66(46-19-13-12-18-45(46)65(55(44)72)31-43-42-26-25-39(57)28-38(42)24-27-48(43)74-5)54(71)37-22-20-36(21-23-37)52(69)61-41-29-47(53(70)60-40-16-10-7-11-17-40)64(30-41)56(73)49(35-14-8-6-9-15-35)63-51(68)34(2)59-4/h12-13,18-28,33-35,40-41,44,47,49,58-59H,6-11,14-17,29-32H2,1-5H3,(H,60,70)(H,61,69)(H,62,67)(H,63,68)/t33-,34-,41-,44-,47-,49-/m0/s1
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 4.58n/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