new BindingDB logo
myBDB logout

BDBM50078155 CHEMBL3417697

SMILES: Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(O)=O)n(CCN3CCOCC3)c12

InChI Key: InChIKey=CQDRSEXLCHYADG-UHFFFAOYSA-N

Data: 5 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 5 hits for monomerid = 50078155   
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))
BDBM50078155
PNG
(CHEMBL3417697)
Show SMILES Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(O)=O)n(CCN3CCOCC3)c12 |(-7.41,-13.93,;-6.18,-13.93,;-5.27,-15.18,;-3.8,-14.7,;-2.8,-15.42,;-3.8,-13.16,;-2.81,-12.42,;-5.26,-12.7,;-5.75,-11.24,;-7.28,-10.92,;-7.77,-9.46,;-6.73,-8.28,;-5.22,-8.61,;-3.98,-7.73,;-3.99,-6.18,;-2.65,-5.41,;-2.66,-3.86,;-1.33,-3.08,;-1.33,-1.54,;-2.69,-.77,;-2.69,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.67,.77,;2.67,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.58,;-1.29,-8.07,;-.35,-8.87,;-1.06,-6.85,;-3.2,-10.06,;-2.28,-11.29,;-.75,-11.11,;.17,-12.35,;1.71,-12.18,;2.63,-13.42,;2.01,-14.83,;.48,-15.01,;-.44,-13.77,;-4.74,-10.07,)|
Show InChI InChI=1S/C34H38N4O4/c1-23-31(24(2)36(3)35-23)29-13-7-12-27-28(14-8-20-42-30-15-6-10-25-9-4-5-11-26(25)30)33(34(39)40)38(32(27)29)17-16-37-18-21-41-22-19-37/h4-7,9-13,15H,8,14,16-22H2,1-3H3,(H,39,40)
PDB
MMDB

NCI pathway
KEGG

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.5n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078155
PNG
(CHEMBL3417697)
Show SMILES Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(O)=O)n(CCN3CCOCC3)c12 |(-7.41,-13.93,;-6.18,-13.93,;-5.27,-15.18,;-3.8,-14.7,;-2.8,-15.42,;-3.8,-13.16,;-2.81,-12.42,;-5.26,-12.7,;-5.75,-11.24,;-7.28,-10.92,;-7.77,-9.46,;-6.73,-8.28,;-5.22,-8.61,;-3.98,-7.73,;-3.99,-6.18,;-2.65,-5.41,;-2.66,-3.86,;-1.33,-3.08,;-1.33,-1.54,;-2.69,-.77,;-2.69,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.67,.77,;2.67,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.58,;-1.29,-8.07,;-.35,-8.87,;-1.06,-6.85,;-3.2,-10.06,;-2.28,-11.29,;-.75,-11.11,;.17,-12.35,;1.71,-12.18,;2.63,-13.42,;2.01,-14.83,;.48,-15.01,;-.44,-13.77,;-4.74,-10.07,)|
Show InChI InChI=1S/C34H38N4O4/c1-23-31(24(2)36(3)35-23)29-13-7-12-27-28(14-8-20-42-30-15-6-10-25-9-4-5-11-26(25)30)33(34(39)40)38(32(27)29)17-16-37-18-21-41-22-19-37/h4-7,9-13,15H,8,14,16-22H2,1-3H3,(H,39,40)
PDB
MMDB

NCI pathway
KEGG

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
4n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of fluorescent labeled NOXA peptide from recombinant human MCL1 by fluorescence polarization assay in presence of 1% human serum


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078155
PNG
(CHEMBL3417697)
Show SMILES Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(O)=O)n(CCN3CCOCC3)c12 |(-7.41,-13.93,;-6.18,-13.93,;-5.27,-15.18,;-3.8,-14.7,;-2.8,-15.42,;-3.8,-13.16,;-2.81,-12.42,;-5.26,-12.7,;-5.75,-11.24,;-7.28,-10.92,;-7.77,-9.46,;-6.73,-8.28,;-5.22,-8.61,;-3.98,-7.73,;-3.99,-6.18,;-2.65,-5.41,;-2.66,-3.86,;-1.33,-3.08,;-1.33,-1.54,;-2.69,-.77,;-2.69,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.67,.77,;2.67,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.58,;-1.29,-8.07,;-.35,-8.87,;-1.06,-6.85,;-3.2,-10.06,;-2.28,-11.29,;-.75,-11.11,;.17,-12.35,;1.71,-12.18,;2.63,-13.42,;2.01,-14.83,;.48,-15.01,;-.44,-13.77,;-4.74,-10.07,)|
Show InChI InChI=1S/C34H38N4O4/c1-23-31(24(2)36(3)35-23)29-13-7-12-27-28(14-8-20-42-30-15-6-10-25-9-4-5-11-26(25)30)33(34(39)40)38(32(27)29)17-16-37-18-21-41-22-19-37/h4-7,9-13,15H,8,14,16-22H2,1-3H3,(H,39,40)
PDB
MMDB

NCI pathway
KEGG

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
<10n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of fluorescent labeled NOXA peptide from recombinant human MCL1 by fluorescence polarization assay


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50078155
PNG
(CHEMBL3417697)
Show SMILES Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(O)=O)n(CCN3CCOCC3)c12 |(-7.41,-13.93,;-6.18,-13.93,;-5.27,-15.18,;-3.8,-14.7,;-2.8,-15.42,;-3.8,-13.16,;-2.81,-12.42,;-5.26,-12.7,;-5.75,-11.24,;-7.28,-10.92,;-7.77,-9.46,;-6.73,-8.28,;-5.22,-8.61,;-3.98,-7.73,;-3.99,-6.18,;-2.65,-5.41,;-2.66,-3.86,;-1.33,-3.08,;-1.33,-1.54,;-2.69,-.77,;-2.69,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.67,.77,;2.67,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.58,;-1.29,-8.07,;-.35,-8.87,;-1.06,-6.85,;-3.2,-10.06,;-2.28,-11.29,;-.75,-11.11,;.17,-12.35,;1.71,-12.18,;2.63,-13.42,;2.01,-14.83,;.48,-15.01,;-.44,-13.77,;-4.74,-10.07,)|
Show InChI InChI=1S/C34H38N4O4/c1-23-31(24(2)36(3)35-23)29-13-7-12-27-28(14-8-20-42-30-15-6-10-25-9-4-5-11-26(25)30)33(34(39)40)38(32(27)29)17-16-37-18-21-41-22-19-37/h4-7,9-13,15H,8,14,16-22H2,1-3H3,(H,39,40)
PDB
MMDB

NCI pathway
KEGG

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
35n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide) from MCL1 (unknown origin) after 1 hr by TR-FRET assay in presence of 10% human serum


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair
Serum albumin


(Homo sapiens (Human))
BDBM50078155
PNG
(CHEMBL3417697)
Show SMILES Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(O)=O)n(CCN3CCOCC3)c12 |(-7.41,-13.93,;-6.18,-13.93,;-5.27,-15.18,;-3.8,-14.7,;-2.8,-15.42,;-3.8,-13.16,;-2.81,-12.42,;-5.26,-12.7,;-5.75,-11.24,;-7.28,-10.92,;-7.77,-9.46,;-6.73,-8.28,;-5.22,-8.61,;-3.98,-7.73,;-3.99,-6.18,;-2.65,-5.41,;-2.66,-3.86,;-1.33,-3.08,;-1.33,-1.54,;-2.69,-.77,;-2.69,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.67,.77,;2.67,-.77,;1.33,-1.54,;,-.77,;-2.74,-8.58,;-1.29,-8.07,;-.35,-8.87,;-1.06,-6.85,;-3.2,-10.06,;-2.28,-11.29,;-.75,-11.11,;.17,-12.35,;1.71,-12.18,;2.63,-13.42,;2.01,-14.83,;.48,-15.01,;-.44,-13.77,;-4.74,-10.07,)|
Show InChI InChI=1S/C34H38N4O4/c1-23-31(24(2)36(3)35-23)29-13-7-12-27-28(14-8-20-42-30-15-6-10-25-9-4-5-11-26(25)30)33(34(39)40)38(32(27)29)17-16-37-18-21-41-22-19-37/h4-7,9-13,15H,8,14,16-22H2,1-3H3,(H,39,40)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.45E+3n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Displacement of probe S1 from recombinant human serum albumin domain 3 after 5 mins by fluorescence polarization assay


J Med Chem 58: 2180-94 (2015)


Article DOI: 10.1021/jm501258m
BindingDB Entry DOI: 10.7270/Q2HX1FC8
More data for this
Ligand-Target Pair