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BDBM240239 (S)-2-Methylamino-N—[(S)-1-(2-methyl-naphthalen-1-naphthalen-1 ylmethyl)-2-oxo-5-(pyridine-4-carbonyl)-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl]-propionamide hydrochloride::US10053431, 9

SMILES: CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccncc2)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O

InChI Key: InChIKey=WZIJQOUXQZOANR-LVXARBLLSA-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 = 240239   
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


()
BDBM240239
PNG
((S)-2-Methylamino-N—[(S)-1-(2-methyl-naphthal...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccncc2)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O
Show InChI InChI=1S/C31H31N5O3/c1-20-12-13-22-8-4-5-9-24(22)25(20)18-35-27-10-6-7-11-28(27)36(30(38)23-14-16-33-17-15-23)19-26(31(35)39)34-29(37)21(2)32-3/h4-17,21,26,32H,18-19H2,1-3H3,(H,34,37)/t21-,26-/m0/s1
PDB

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


()
BDBM240239
PNG
((S)-2-Methylamino-N—[(S)-1-(2-methyl-naphthal...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccncc2)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O
Show InChI InChI=1S/C31H31N5O3/c1-20-12-13-22-8-4-5-9-24(22)25(20)18-35-27-10-6-7-11-28(27)36(30(38)23-14-16-33-17-15-23)19-26(31(35)39)34-29(37)21(2)32-3/h4-17,21,26,32H,18-19H2,1-3H3,(H,34,37)/t21-,26-/m0/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 520n/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