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BDBM50194478 CHEMBL3907836

SMILES: COC(=O)[C@H](CO)NC(=O)[C@H](CCCCNC1CCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1ccccc1

InChI Key: InChIKey=MMWLBTJJFYOMCF-ZAVVLHGINA-N

Data: 5 IC50

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 = 50194478   
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
E3 SUMO-protein ligase CBX4


(Homo sapiens (Human))
BDBM50194478
PNG
(CHEMBL3907836)
Show SMILES COC(=O)[C@H](CO)NC(=O)[C@H](CCCCNC1CCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1ccccc1 |r|
Show InChI InChI=1/C42H61N7O9/c1-27(2)23-33(41(56)47-32(39(54)49-35(26-50)42(57)58-4)21-13-14-22-43-31-19-11-12-20-31)48-37(52)28(3)45-40(55)34(24-29-15-7-5-8-16-29)46-36(51)25-44-38(53)30-17-9-6-10-18-30/h5-10,15-18,27-28,31-35,43,50H,11-14,19-26H2,1-4H3,(H,44,53)(H,45,55)(H,46,51)(H,47,56)(H,48,52)(H,49,54)/t28-,32-,33-,34-,35-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>6.00E+4n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human N-terminal His-tagged CBX4 chromodomain (8 to 65 residues) expressed in Escherichia coli Rosetta BL21(DE3)pL...


J Med Chem 59: 8913-8923 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00801
More data for this
Ligand-Target Pair
Chromodomain Y-like protein 2


(Homo sapiens (Human))
BDBM50194478
PNG
(CHEMBL3907836)
Show SMILES COC(=O)[C@H](CO)NC(=O)[C@H](CCCCNC1CCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1ccccc1 |r|
Show InChI InChI=1/C42H61N7O9/c1-27(2)23-33(41(56)47-32(39(54)49-35(26-50)42(57)58-4)21-13-14-22-43-31-19-11-12-20-31)48-37(52)28(3)45-40(55)34(24-29-15-7-5-8-16-29)46-36(51)25-44-38(53)30-17-9-6-10-18-30/h5-10,15-18,27-28,31-35,43,50H,11-14,19-26H2,1-4H3,(H,44,53)(H,45,55)(H,46,51)(H,47,56)(H,48,52)(H,49,54)/t28-,32-,33-,34-,35-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.00E+3n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human C-terminal His-tagged CDYL2 chromodomain (1 to 75 residues) expressed in Escherichia coli Rosetta BL21(DE3)p...


J Med Chem 59: 8913-8923 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00801
More data for this
Ligand-Target Pair
Chromobox protein homolog 7


(Homo sapiens (Human))
BDBM50194478
PNG
(CHEMBL3907836)
Show SMILES COC(=O)[C@H](CO)NC(=O)[C@H](CCCCNC1CCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1ccccc1 |r|
Show InChI InChI=1/C42H61N7O9/c1-27(2)23-33(41(56)47-32(39(54)49-35(26-50)42(57)58-4)21-13-14-22-43-31-19-11-12-20-31)48-37(52)28(3)45-40(55)34(24-29-15-7-5-8-16-29)46-36(51)25-44-38(53)30-17-9-6-10-18-30/h5-10,15-18,27-28,31-35,43,50H,11-14,19-26H2,1-4H3,(H,44,53)(H,45,55)(H,46,51)(H,47,56)(H,48,52)(H,49,54)/t28-,32-,33-,34-,35-/s2
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>6.00E+4n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human C-terminal His-tagged CBX7 chromodomain (8 to 62 residues) expressed in Escherichia coli Rosetta BL21(DE3)pL...


J Med Chem 59: 8913-8923 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00801
More data for this
Ligand-Target Pair
Chromobox protein homolog 8


(Homo sapiens (Human))
BDBM50194478
PNG
(CHEMBL3907836)
Show SMILES COC(=O)[C@H](CO)NC(=O)[C@H](CCCCNC1CCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1ccccc1 |r|
Show InChI InChI=1/C42H61N7O9/c1-27(2)23-33(41(56)47-32(39(54)49-35(26-50)42(57)58-4)21-13-14-22-43-31-19-11-12-20-31)48-37(52)28(3)45-40(55)34(24-29-15-7-5-8-16-29)46-36(51)25-44-38(53)30-17-9-6-10-18-30/h5-10,15-18,27-28,31-35,43,50H,11-14,19-26H2,1-4H3,(H,44,53)(H,45,55)(H,46,51)(H,47,56)(H,48,52)(H,49,54)/t28-,32-,33-,34-,35-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>6.00E+4n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human N-terminal His-tagged CBX8 chromodomain (8 to 61 residues) expressed in Escherichia coli Rosetta BL21(DE3)pL...


J Med Chem 59: 8913-8923 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00801
More data for this
Ligand-Target Pair
Chromobox protein homolog 5


(Homo sapiens (Human))
BDBM50194478
PNG
(CHEMBL3907836)
Show SMILES COC(=O)[C@H](CO)NC(=O)[C@H](CCCCNC1CCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1ccccc1 |r|
Show InChI InChI=1/C42H61N7O9/c1-27(2)23-33(41(56)47-32(39(54)49-35(26-50)42(57)58-4)21-13-14-22-43-31-19-11-12-20-31)48-37(52)28(3)45-40(55)34(24-29-15-7-5-8-16-29)46-36(51)25-44-38(53)30-17-9-6-10-18-30/h5-10,15-18,27-28,31-35,43,50H,11-14,19-26H2,1-4H3,(H,44,53)(H,45,55)(H,46,51)(H,47,56)(H,48,52)(H,49,54)/t28-,32-,33-,34-,35-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>6.00E+4n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human N-terminal His-tagged CBX5 chromodomain (18 to 75 residues) expressed in Escherichia coli Rosetta BL21(DE3)p...


J Med Chem 59: 8913-8923 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00801
More data for this
Ligand-Target Pair