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BDBM241212 US10053431, 98e

SMILES: CN[C@@H](C)C(=O)N[C@H]1CN(c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O)S(=O)(=O)c1ccccc1

InChI Key: InChIKey=OFVYHQRRFQEYLE-CUNXSJBXSA-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 = 241212   
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
BIR3


()
BDBM241212
PNG
(US10053431, 98e)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C31H32N4O4S/c1-21-17-18-23-11-7-8-14-25(23)26(21)19-34-28-15-9-10-16-29(28)35(40(38,39)24-12-5-4-6-13-24)20-27(31(34)37)33-30(36)22(2)32-3/h4-18,22,27,32H,19-20H2,1-3H3,(H,33,36)/t22-,27-/m0/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 3.16E+4n/an/an/an/a7.525



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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM241212
PNG
(US10053431, 98e)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C31H32N4O4S/c1-21-17-18-23-11-7-8-14-25(23)26(21)19-34-28-15-9-10-16-29(28)35(40(38,39)24-12-5-4-6-13-24)20-27(31(34)37)33-30(36)22(2)32-3/h4-18,22,27,32H,19-20H2,1-3H3,(H,33,36)/t22-,27-/m0/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 133n/an/an/an/a7.525



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 US10053431 (2018)

More data for this
Ligand-Target Pair