BindingDB logo
myBDB logout

BDBM178616 US10213433, Compound 20::US9125913, 179::US9174982, 20

SMILES: COCCNc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1ccc2[nH]ccc2c1)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1

InChI Key: InChIKey=KHCRXKZHBLEMMC-UHFFFAOYSA-N

Data: 4 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 4 hits for monomerid = 178616   
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))
BDBM178616
PNG
(US10213433, Compound 20 | US9125913, 179 | US91749...)
Show SMILES COCCNc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1ccc2[nH]ccc2c1)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C43H47ClN6O7S/c1-43(2)16-14-31(37(27-43)29-4-6-32(44)7-5-29)28-48-19-21-49(22-20-48)33-8-11-36(41(25-33)57-34-9-12-38-30(24-34)15-17-45-38)42(51)47-58(54,55)35-10-13-39(46-18-23-56-3)40(26-35)50(52)53/h4-13,15,17,24-26,45-46H,14,16,18-23,27-28H2,1-3H3,(H,47,51)
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
0.181n/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-2


(Homo sapiens (Human))
BDBM178616
PNG
(US10213433, Compound 20 | US9125913, 179 | US91749...)
Show SMILES COCCNc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1ccc2[nH]ccc2c1)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C43H47ClN6O7S/c1-43(2)16-14-31(37(27-43)29-4-6-32(44)7-5-29)28-48-19-21-49(22-20-48)33-8-11-36(41(25-33)57-34-9-12-38-30(24-34)15-17-45-38)42(51)47-58(54,55)35-10-13-39(46-18-23-56-3)40(26-35)50(52)53/h4-13,15,17,24-26,45-46H,14,16,18-23,27-28H2,1-3H3,(H,47,51)
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
US Patent
0.181n/an/an/an/an/an/an/an/a



AbbVie Inc

US Patent


Assay Description
TR-FRET (Time-Resolved Fluorescence-Resonance-Energy-Transfer) assay.


US Patent US10213433 (2019)


Article DOI: 10.1021/jm070034i
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM178616
PNG
(US10213433, Compound 20 | US9125913, 179 | US91749...)
Show SMILES COCCNc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1ccc2[nH]ccc2c1)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C43H47ClN6O7S/c1-43(2)16-14-31(37(27-43)29-4-6-32(44)7-5-29)28-48-19-21-49(22-20-48)33-8-11-36(41(25-33)57-34-9-12-38-30(24-34)15-17-45-38)42(51)47-58(54,55)35-10-13-39(46-18-23-56-3)40(26-35)50(52)53/h4-13,15,17,24-26,45-46H,14,16,18-23,27-28H2,1-3H3,(H,47,51)
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
0.181 -13.3n/an/an/an/an/an/a25



AbbVie Inc

US Patent


Assay Description
Representative compounds were serially diluted in dimethyl sulfoxide (DMSO) starting at 50 uM (2x starting concentration; 10% DMSO) and 10 uL were tr...


US Patent US9174982 (2015)


BindingDB Entry DOI: 10.7270/Q2RB73D5
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-XL


(Mus musculus (Mouse))
BDBM178616
PNG
(US10213433, Compound 20 | US9125913, 179 | US91749...)
Show SMILES COCCNc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1Oc1ccc2[nH]ccc2c1)N1CCN(CC2=C(CC(C)(C)CC2)c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C43H47ClN6O7S/c1-43(2)16-14-31(37(27-43)29-4-6-32(44)7-5-29)28-48-19-21-49(22-20-48)33-8-11-36(41(25-33)57-34-9-12-38-30(24-34)15-17-45-38)42(51)47-58(54,55)35-10-13-39(46-18-23-56-3)40(26-35)50(52)53/h4-13,15,17,24-26,45-46H,14,16,18-23,27-28H2,1-3H3,(H,47,51)
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
>660n/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