new BindingDB logo
myBDB logout

BDBM178836 US9125913, 408

SMILES: CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4(F)CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cccc4[nH]cnc34)c2)=C(C1)c1ccc(Cl)cc1

InChI Key: InChIKey=IFDLWBVFEUMJSQ-UHFFFAOYSA-N

Data: 2 KI

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 = 178836   
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))
BDBM178836
PNG
(US9125913, 408)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4(F)CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cccc4[nH]cnc34)c2)=C(C1)c1ccc(Cl)cc1 |c:58|
Show InChI InChI=1S/C45H48ClFN6O8S/c1-44(2)15-14-31(36(26-44)30-6-8-32(46)9-7-30)27-51-18-20-52(21-19-51)33-10-12-35(41(24-33)61-40-5-3-4-37-42(40)49-29-48-37)43(54)50-62(57,58)34-11-13-39(38(25-34)53(55)56)60-28-45(47)16-22-59-23-17-45/h3-13,24-25,29H,14-23,26-28H2,1-2H3,(H,48,49)(H,50,54)
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))
BDBM178836
PNG
(US9125913, 408)
Show SMILES CC1(C)CCC(CN2CCN(CC2)c2ccc(C(=O)NS(=O)(=O)c3ccc(OCC4(F)CCOCC4)c(c3)[N+]([O-])=O)c(Oc3cccc4[nH]cnc34)c2)=C(C1)c1ccc(Cl)cc1 |c:58|
Show InChI InChI=1S/C45H48ClFN6O8S/c1-44(2)15-14-31(36(26-44)30-6-8-32(46)9-7-30)27-51-18-20-52(21-19-51)33-10-12-35(41(24-33)61-40-5-3-4-37-42(40)49-29-48-37)43(54)50-62(57,58)34-11-13-39(38(25-34)53(55)56)60-28-45(47)16-22-59-23-17-45/h3-13,24-25,29H,14-23,26-28H2,1-2H3,(H,48,49)(H,50,54)
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
28.1n/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