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BDBM50393832 CHEMBL2159739

SMILES: CCn1c(C)c(C(O)=O)c(c1-c1ccc(Cl)cc1)-c1cccc(c1)N1CCN(CC1)c1ccc(NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c(c2)[N+]([O-])=O)cc1

InChI Key: InChIKey=PYQJFMBPKZZCMB-KXQOOQHDSA-N

Data: 4 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50393832   
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
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM50393832
PNG
(CHEMBL2159739)
Show SMILES CCn1c(C)c(C(O)=O)c(c1-c1ccc(Cl)cc1)-c1cccc(c1)N1CCN(CC1)c1ccc(NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c(c2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C48H52ClN7O6S2/c1-5-55-33(2)45(48(57)58)46(47(55)34-14-16-36(49)17-15-34)35-10-9-11-40(30-35)54-28-26-53(27-29-54)39-20-18-37(19-21-39)51-64(61,62)42-22-23-43(44(31-42)56(59)60)50-38(24-25-52(3)4)32-63-41-12-7-6-8-13-41/h6-23,30-31,38,50-51H,5,24-29,32H2,1-4H3,(H,57,58)/t38-/m1/s1
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>2.00E+3n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His8-tagged Mcl1 expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BID binding aft...


J Med Chem 55: 6149-61 (2012)


Article DOI: 10.1021/jm300608w
BindingDB Entry DOI: 10.7270/Q2J10485
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM50393832
PNG
(CHEMBL2159739)
Show SMILES CCn1c(C)c(C(O)=O)c(c1-c1ccc(Cl)cc1)-c1cccc(c1)N1CCN(CC1)c1ccc(NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c(c2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C48H52ClN7O6S2/c1-5-55-33(2)45(48(57)58)46(47(55)34-14-16-36(49)17-15-34)35-10-9-11-40(30-35)54-28-26-53(27-29-54)39-20-18-37(19-21-39)51-64(61,62)42-22-23-43(44(31-42)56(59)60)50-38(24-25-52(3)4)32-63-41-12-7-6-8-13-41/h6-23,30-31,38,50-51H,5,24-29,32H2,1-4H3,(H,57,58)/t38-/m1/s1
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Article
PubMed
n/an/a 2n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to BCL2 (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 56: 3048-67 (2013)


Article DOI: 10.1021/jm4001105
BindingDB Entry DOI: 10.7270/Q2H41SSV
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens)
BDBM50393832
PNG
(CHEMBL2159739)
Show SMILES CCn1c(C)c(C(O)=O)c(c1-c1ccc(Cl)cc1)-c1cccc(c1)N1CCN(CC1)c1ccc(NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c(c2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C48H52ClN7O6S2/c1-5-55-33(2)45(48(57)58)46(47(55)34-14-16-36(49)17-15-34)35-10-9-11-40(30-35)54-28-26-53(27-29-54)39-20-18-37(19-21-39)51-64(61,62)42-22-23-43(44(31-42)56(59)60)50-38(24-25-52(3)4)32-63-41-12-7-6-8-13-41/h6-23,30-31,38,50-51H,5,24-29,32H2,1-4H3,(H,57,58)/t38-/m1/s1
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Article
PubMed
n/an/a 6.60n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to BCL-XL (unknown origin) after 2 hrs by fluorescence polarization assay


J Med Chem 56: 3048-67 (2013)


Article DOI: 10.1021/jm4001105
BindingDB Entry DOI: 10.7270/Q2H41SSV
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens)
BDBM50393832
PNG
(CHEMBL2159739)
Show SMILES CCn1c(C)c(C(O)=O)c(c1-c1ccc(Cl)cc1)-c1cccc(c1)N1CCN(CC1)c1ccc(NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c(c2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C48H52ClN7O6S2/c1-5-55-33(2)45(48(57)58)46(47(55)34-14-16-36(49)17-15-34)35-10-9-11-40(30-35)54-28-26-53(27-29-54)39-20-18-37(19-21-39)51-64(61,62)42-22-23-43(44(31-42)56(59)60)50-38(24-25-52(3)4)32-63-41-12-7-6-8-13-41/h6-23,30-31,38,50-51H,5,24-29,32H2,1-4H3,(H,57,58)/t38-/m1/s1
PDB
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.60n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BAK binding a...


J Med Chem 55: 6149-61 (2012)


Article DOI: 10.1021/jm300608w
BindingDB Entry DOI: 10.7270/Q2J10485
More data for this
Ligand-Target Pair