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BDBM178855 US9125913, 427

SMILES: CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4CCOCC4)c(Cl)c3)c(Oc3cccc4[nH]ncc34)c2)=C(C1)c1ccc(Cl)cc1

InChI Key: InChIKey=NHEBRQDYIXTJOA-UHFFFAOYSA-N

Data: 2 KI

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

Found 2 hits for monomerid = 178855   
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
Apoptosis regulator Bcl-2


(Mus musculus (Mouse))
BDBM178855
PNG
(US9125913, 427)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4CCOCC4)c(Cl)c3)c(Oc3cccc4[nH]ncc34)c2)=C(C1)c1ccc(Cl)cc1 |c:55|
Show InChI InChI=1S/C44H48Cl2N6O6S/c1-44(2)15-12-31(36(24-44)30-6-8-32(45)9-7-30)27-51-16-18-52(19-17-51)33-10-11-35(41(22-33)58-40-5-3-4-39-37(40)26-48-49-39)42(53)50-59(54,55)34-23-38(46)43(47-25-34)57-28-29-13-20-56-21-14-29/h3-11,22-23,25-26,29H,12-21,24,27-28H2,1-2H3,(H,48,49)(H,50,53)
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
0.00200n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
The inhibition constant (Ki) is the dissociation constant of an enzyme-inhibitor complex or a protein/small molecule complex, wherein the small molec...


US Patent US9125913 (2015)


BindingDB Entry DOI: 10.7270/Q29Z93PP
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178855
PNG
(US9125913, 427)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3cnc(OCC4CCOCC4)c(Cl)c3)c(Oc3cccc4[nH]ncc34)c2)=C(C1)c1ccc(Cl)cc1 |c:55|
Show InChI InChI=1S/C44H48Cl2N6O6S/c1-44(2)15-12-31(36(24-44)30-6-8-32(45)9-7-30)27-51-16-18-52(19-17-51)33-10-11-35(41(22-33)58-40-5-3-4-39-37(40)26-48-49-39)42(53)50-59(54,55)34-23-38(46)43(47-25-34)57-28-29-13-20-56-21-14-29/h3-11,22-23,25-26,29H,12-21,24,27-28H2,1-2H3,(H,48,49)(H,50,53)
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
85.6n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
The inhibition constant (Ki) is the dissociation constant of an enzyme-inhibitor complex or a protein/small molecule complex, wherein the small molec...


US Patent US9125913 (2015)


BindingDB Entry DOI: 10.7270/Q29Z93PP
More data for this
Ligand-Target Pair