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BDBM50157400 CHEMBL3781600

SMILES: [H][C@]12CS[C@@H](CCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc(Br)cc3)C(C)C)C(N)=O)[C@@]1([H])NC(=O)N2

InChI Key: InChIKey=WLBAULDKQUJLST-MKZMWYSTNA-O

Data: 3 Kd

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 3 hits for monomerid = 50157400   
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))
BDBM50157400
PNG
(CHEMBL3781600)
Show SMILES [H][C@]12CS[C@@H](CCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc(Br)cc3)C(C)C)C(N)=O)[C@@]1([H])NC(=O)N2 |r|
Show InChI InChI=1/C63H89BrN12O14S/c1-37(2)53(74-60(87)47(33-38-15-7-6-8-16-38)70-56(83)40-23-25-41(64)26-24-40)62(89)71-46(34-39-21-27-42(78)28-22-39)59(86)68-44(18-12-14-32-76(3,4)5)57(84)72-48(35-77)61(88)69-45(29-30-52(80)81)58(85)67-43(55(65)82)17-11-13-31-66-51(79)20-10-9-19-50-54-49(36-91-50)73-63(90)75-54/h6-8,15-16,21-28,37,43-50,53-54,77H,9-14,17-20,29-36H2,1-5H3,(H13-,65,66,67,68,69,70,71,72,73,74,75,78,79,80,81,82,83,84,85,86,87,88,89,90)/p+1/t43-,44-,45-,46-,47-,48-,49-,50-,53-,54-/s2
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Patents

PubMed
n/an/an/a 3.40E+4n/an/an/an/an/a



University of Victoria

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal His6-tagged human CBX7 (8 to 62 residues) expressed in Escherichia coli BL21 by surface plasmon resonance assay


ACS Med Chem Lett 7: 139-44 (2016)


BindingDB Entry DOI: 10.7270/Q2222WNZ
More data for this
Ligand-Target Pair
Chromobox protein homolog 6


(Homo sapiens (Human))
BDBM50157400
PNG
(CHEMBL3781600)
Show SMILES [H][C@]12CS[C@@H](CCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc(Br)cc3)C(C)C)C(N)=O)[C@@]1([H])NC(=O)N2 |r|
Show InChI InChI=1/C63H89BrN12O14S/c1-37(2)53(74-60(87)47(33-38-15-7-6-8-16-38)70-56(83)40-23-25-41(64)26-24-40)62(89)71-46(34-39-21-27-42(78)28-22-39)59(86)68-44(18-12-14-32-76(3,4)5)57(84)72-48(35-77)61(88)69-45(29-30-52(80)81)58(85)67-43(55(65)82)17-11-13-31-66-51(79)20-10-9-19-50-54-49(36-91-50)73-63(90)75-54/h6-8,15-16,21-28,37,43-50,53-54,77H,9-14,17-20,29-36H2,1-5H3,(H13-,65,66,67,68,69,70,71,72,73,74,75,78,79,80,81,82,83,84,85,86,87,88,89,90)/p+1/t43-,44-,45-,46-,47-,48-,49-,50-,53-,54-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Patents

PubMed
n/an/an/a 910n/an/an/an/an/a



University of Victoria

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal His6-tagged human CBX6 (8 to 65 residues) expressed in Escherichia coli BL21 by surface plasmon resonance assay


ACS Med Chem Lett 7: 139-44 (2016)


BindingDB Entry DOI: 10.7270/Q2222WNZ
More data for this
Ligand-Target Pair
Chromobox protein homolog 7


(Homo sapiens (Human))
BDBM50157400
PNG
(CHEMBL3781600)
Show SMILES [H][C@]12CS[C@@H](CCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc(Br)cc3)C(C)C)C(N)=O)[C@@]1([H])NC(=O)N2 |r|
Show InChI InChI=1/C63H89BrN12O14S/c1-37(2)53(74-60(87)47(33-38-15-7-6-8-16-38)70-56(83)40-23-25-41(64)26-24-40)62(89)71-46(34-39-21-27-42(78)28-22-39)59(86)68-44(18-12-14-32-76(3,4)5)57(84)72-48(35-77)61(88)69-45(29-30-52(80)81)58(85)67-43(55(65)82)17-11-13-31-66-51(79)20-10-9-19-50-54-49(36-91-50)73-63(90)75-54/h6-8,15-16,21-28,37,43-50,53-54,77H,9-14,17-20,29-36H2,1-5H3,(H13-,65,66,67,68,69,70,71,72,73,74,75,78,79,80,81,82,83,84,85,86,87,88,89,90)/p+1/t43-,44-,45-,46-,47-,48-,49-,50-,53-,54-/s2
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Patents

PubMed
n/an/an/a 2.40E+4n/an/an/an/an/a



University of Victoria

Curated by ChEMBL


Assay Description
Binding affinity to human CBX7 V13A mutant expressed in Escherichia coli BL21 by surface plasmon resonance assay


ACS Med Chem Lett 7: 139-44 (2016)


BindingDB Entry DOI: 10.7270/Q2222WNZ
More data for this
Ligand-Target Pair