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BDBM50194254 CHEMBL3908012

SMILES: COC(=O)[C@H](CO)NC(=O)[C@H](CCCCNC1CN2CCC1CC2)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=DFYGXOYGRGSTSI-IKNBFCAVNA-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 = 50194254   
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
Chromobox protein homolog 7


(Homo sapiens (Human))
BDBM50194254
PNG
(CHEMBL3908012)
Show SMILES COC(=O)[C@H](CO)NC(=O)[C@H](CCCCNC1CN2CCC1CC2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1ccccc1 |r,wU:40.42,27.29,4.4,wD:35.37,10.10,(30.05,-20.96,;28.71,-20.19,;27.38,-20.97,;27.39,-22.51,;26.05,-20.2,;26.04,-18.66,;27.37,-17.89,;24.72,-20.98,;23.38,-20.21,;23.37,-18.67,;22.05,-20.99,;22.05,-22.53,;23.39,-23.29,;23.4,-24.83,;24.73,-25.6,;24.74,-27.14,;26.08,-27.9,;26.07,-29.44,;27.4,-30.2,;28.74,-29.44,;28.73,-27.89,;27.4,-27.12,;28.02,-28.16,;28.02,-29.32,;20.71,-20.22,;19.38,-21,;19.39,-22.54,;18.04,-20.23,;18.04,-18.69,;19.37,-17.92,;19.36,-16.38,;20.71,-18.68,;16.71,-21.01,;15.38,-20.24,;15.37,-18.7,;14.05,-21.02,;14.05,-22.56,;12.71,-20.25,;11.38,-21.03,;11.39,-22.57,;10.04,-20.26,;10.03,-18.72,;9.28,-17.38,;10.07,-16.06,;9.32,-14.72,;7.77,-14.7,;6.99,-16.03,;7.75,-17.37,;8.71,-21.04,;7.38,-20.27,;7.37,-18.73,;6.04,-21.05,;4.71,-20.28,;3.38,-21.06,;3.38,-22.6,;2.04,-20.29,;2.04,-18.75,;.71,-17.99,;-.64,-18.76,;-.62,-20.31,;.72,-21.07,)|
Show InChI InChI=1/C44H64N8O9/c1-28(2)23-34(43(59)49-33(41(57)51-37(27-53)44(60)61-4)17-11-12-20-45-36-26-52-21-18-31(36)19-22-52)50-39(55)29(3)47-42(58)35(24-30-13-7-5-8-14-30)48-38(54)25-46-40(56)32-15-9-6-10-16-32/h5-10,13-16,28-29,31,33-37,45,53H,11-12,17-27H2,1-4H3,(H,46,56)(H,47,58)(H,48,54)(H,49,59)(H,50,55)(H,51,57)/t29-,33-,34-,35-,36?,37-/s2
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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 5


(Homo sapiens (Human))
BDBM50194254
PNG
(CHEMBL3908012)
Show SMILES COC(=O)[C@H](CO)NC(=O)[C@H](CCCCNC1CN2CCC1CC2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1ccccc1 |r,wU:40.42,27.29,4.4,wD:35.37,10.10,(30.05,-20.96,;28.71,-20.19,;27.38,-20.97,;27.39,-22.51,;26.05,-20.2,;26.04,-18.66,;27.37,-17.89,;24.72,-20.98,;23.38,-20.21,;23.37,-18.67,;22.05,-20.99,;22.05,-22.53,;23.39,-23.29,;23.4,-24.83,;24.73,-25.6,;24.74,-27.14,;26.08,-27.9,;26.07,-29.44,;27.4,-30.2,;28.74,-29.44,;28.73,-27.89,;27.4,-27.12,;28.02,-28.16,;28.02,-29.32,;20.71,-20.22,;19.38,-21,;19.39,-22.54,;18.04,-20.23,;18.04,-18.69,;19.37,-17.92,;19.36,-16.38,;20.71,-18.68,;16.71,-21.01,;15.38,-20.24,;15.37,-18.7,;14.05,-21.02,;14.05,-22.56,;12.71,-20.25,;11.38,-21.03,;11.39,-22.57,;10.04,-20.26,;10.03,-18.72,;9.28,-17.38,;10.07,-16.06,;9.32,-14.72,;7.77,-14.7,;6.99,-16.03,;7.75,-17.37,;8.71,-21.04,;7.38,-20.27,;7.37,-18.73,;6.04,-21.05,;4.71,-20.28,;3.38,-21.06,;3.38,-22.6,;2.04,-20.29,;2.04,-18.75,;.71,-17.99,;-.64,-18.76,;-.62,-20.31,;.72,-21.07,)|
Show InChI InChI=1/C44H64N8O9/c1-28(2)23-34(43(59)49-33(41(57)51-37(27-53)44(60)61-4)17-11-12-20-45-36-26-52-21-18-31(36)19-22-52)50-39(55)29(3)47-42(58)35(24-30-13-7-5-8-14-30)48-38(54)25-46-40(56)32-15-9-6-10-16-32/h5-10,13-16,28-29,31,33-37,45,53H,11-12,17-27H2,1-4H3,(H,46,56)(H,47,58)(H,48,54)(H,49,59)(H,50,55)(H,51,57)/t29-,33-,34-,35-,36?,37-/s2
PDB

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PC cid
PC sid
UniChem
Article
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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
E3 SUMO-protein ligase CBX4


(Homo sapiens (Human))
BDBM50194254
PNG
(CHEMBL3908012)
Show SMILES COC(=O)[C@H](CO)NC(=O)[C@H](CCCCNC1CN2CCC1CC2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1ccccc1 |r,wU:40.42,27.29,4.4,wD:35.37,10.10,(30.05,-20.96,;28.71,-20.19,;27.38,-20.97,;27.39,-22.51,;26.05,-20.2,;26.04,-18.66,;27.37,-17.89,;24.72,-20.98,;23.38,-20.21,;23.37,-18.67,;22.05,-20.99,;22.05,-22.53,;23.39,-23.29,;23.4,-24.83,;24.73,-25.6,;24.74,-27.14,;26.08,-27.9,;26.07,-29.44,;27.4,-30.2,;28.74,-29.44,;28.73,-27.89,;27.4,-27.12,;28.02,-28.16,;28.02,-29.32,;20.71,-20.22,;19.38,-21,;19.39,-22.54,;18.04,-20.23,;18.04,-18.69,;19.37,-17.92,;19.36,-16.38,;20.71,-18.68,;16.71,-21.01,;15.38,-20.24,;15.37,-18.7,;14.05,-21.02,;14.05,-22.56,;12.71,-20.25,;11.38,-21.03,;11.39,-22.57,;10.04,-20.26,;10.03,-18.72,;9.28,-17.38,;10.07,-16.06,;9.32,-14.72,;7.77,-14.7,;6.99,-16.03,;7.75,-17.37,;8.71,-21.04,;7.38,-20.27,;7.37,-18.73,;6.04,-21.05,;4.71,-20.28,;3.38,-21.06,;3.38,-22.6,;2.04,-20.29,;2.04,-18.75,;.71,-17.99,;-.64,-18.76,;-.62,-20.31,;.72,-21.07,)|
Show InChI InChI=1/C44H64N8O9/c1-28(2)23-34(43(59)49-33(41(57)51-37(27-53)44(60)61-4)17-11-12-20-45-36-26-52-21-18-31(36)19-22-52)50-39(55)29(3)47-42(58)35(24-30-13-7-5-8-14-30)48-38(54)25-46-40(56)32-15-9-6-10-16-32/h5-10,13-16,28-29,31,33-37,45,53H,11-12,17-27H2,1-4H3,(H,46,56)(H,47,58)(H,48,54)(H,49,59)(H,50,55)(H,51,57)/t29-,33-,34-,35-,36?,37-/s2
PDB
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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
Chromobox protein homolog 8


(Homo sapiens (Human))
BDBM50194254
PNG
(CHEMBL3908012)
Show SMILES COC(=O)[C@H](CO)NC(=O)[C@H](CCCCNC1CN2CCC1CC2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1ccccc1 |r,wU:40.42,27.29,4.4,wD:35.37,10.10,(30.05,-20.96,;28.71,-20.19,;27.38,-20.97,;27.39,-22.51,;26.05,-20.2,;26.04,-18.66,;27.37,-17.89,;24.72,-20.98,;23.38,-20.21,;23.37,-18.67,;22.05,-20.99,;22.05,-22.53,;23.39,-23.29,;23.4,-24.83,;24.73,-25.6,;24.74,-27.14,;26.08,-27.9,;26.07,-29.44,;27.4,-30.2,;28.74,-29.44,;28.73,-27.89,;27.4,-27.12,;28.02,-28.16,;28.02,-29.32,;20.71,-20.22,;19.38,-21,;19.39,-22.54,;18.04,-20.23,;18.04,-18.69,;19.37,-17.92,;19.36,-16.38,;20.71,-18.68,;16.71,-21.01,;15.38,-20.24,;15.37,-18.7,;14.05,-21.02,;14.05,-22.56,;12.71,-20.25,;11.38,-21.03,;11.39,-22.57,;10.04,-20.26,;10.03,-18.72,;9.28,-17.38,;10.07,-16.06,;9.32,-14.72,;7.77,-14.7,;6.99,-16.03,;7.75,-17.37,;8.71,-21.04,;7.38,-20.27,;7.37,-18.73,;6.04,-21.05,;4.71,-20.28,;3.38,-21.06,;3.38,-22.6,;2.04,-20.29,;2.04,-18.75,;.71,-17.99,;-.64,-18.76,;-.62,-20.31,;.72,-21.07,)|
Show InChI InChI=1/C44H64N8O9/c1-28(2)23-34(43(59)49-33(41(57)51-37(27-53)44(60)61-4)17-11-12-20-45-36-26-52-21-18-31(36)19-22-52)50-39(55)29(3)47-42(58)35(24-30-13-7-5-8-14-30)48-38(54)25-46-40(56)32-15-9-6-10-16-32/h5-10,13-16,28-29,31,33-37,45,53H,11-12,17-27H2,1-4H3,(H,46,56)(H,47,58)(H,48,54)(H,49,59)(H,50,55)(H,51,57)/t29-,33-,34-,35-,36?,37-/s2
PDB
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UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
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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
Chromodomain Y-like protein 2


(Homo sapiens (Human))
BDBM50194254
PNG
(CHEMBL3908012)
Show SMILES COC(=O)[C@H](CO)NC(=O)[C@H](CCCCNC1CN2CCC1CC2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1ccccc1 |r,wU:40.42,27.29,4.4,wD:35.37,10.10,(30.05,-20.96,;28.71,-20.19,;27.38,-20.97,;27.39,-22.51,;26.05,-20.2,;26.04,-18.66,;27.37,-17.89,;24.72,-20.98,;23.38,-20.21,;23.37,-18.67,;22.05,-20.99,;22.05,-22.53,;23.39,-23.29,;23.4,-24.83,;24.73,-25.6,;24.74,-27.14,;26.08,-27.9,;26.07,-29.44,;27.4,-30.2,;28.74,-29.44,;28.73,-27.89,;27.4,-27.12,;28.02,-28.16,;28.02,-29.32,;20.71,-20.22,;19.38,-21,;19.39,-22.54,;18.04,-20.23,;18.04,-18.69,;19.37,-17.92,;19.36,-16.38,;20.71,-18.68,;16.71,-21.01,;15.38,-20.24,;15.37,-18.7,;14.05,-21.02,;14.05,-22.56,;12.71,-20.25,;11.38,-21.03,;11.39,-22.57,;10.04,-20.26,;10.03,-18.72,;9.28,-17.38,;10.07,-16.06,;9.32,-14.72,;7.77,-14.7,;6.99,-16.03,;7.75,-17.37,;8.71,-21.04,;7.38,-20.27,;7.37,-18.73,;6.04,-21.05,;4.71,-20.28,;3.38,-21.06,;3.38,-22.6,;2.04,-20.29,;2.04,-18.75,;.71,-17.99,;-.64,-18.76,;-.62,-20.31,;.72,-21.07,)|
Show InChI InChI=1/C44H64N8O9/c1-28(2)23-34(43(59)49-33(41(57)51-37(27-53)44(60)61-4)17-11-12-20-45-36-26-52-21-18-31(36)19-22-52)50-39(55)29(3)47-42(58)35(24-30-13-7-5-8-14-30)48-38(54)25-46-40(56)32-15-9-6-10-16-32/h5-10,13-16,28-29,31,33-37,45,53H,11-12,17-27H2,1-4H3,(H,46,56)(H,47,58)(H,48,54)(H,49,59)(H,50,55)(H,51,57)/t29-,33-,34-,35-,36?,37-/s2
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n/an/a 2.40E+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 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