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BDBM50157395 CHEMBL3780663

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](C)NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc(Br)cc3)C(N)=O)[C@@]1([H])NC(=O)N2

InChI Key: InChIKey=BYRFILWBJACCDX-JTRDXIIDNA-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 = 50157395   
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))
BDBM50157395
PNG
(CHEMBL3780663)
Show SMILES C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(N)=O
Show InChI InChI=1/C61H85BrN12O14S/c1-36(65-58(85)45(32-37-14-6-5-7-15-37)70-55(82)39-22-24-40(62)25-23-39)54(81)69-46(33-38-20-26-41(76)27-21-38)59(86)67-43(17-11-13-31-74(2,3)4)56(83)71-47(34-75)60(87)68-44(28-29-51(78)79)57(84)66-42(53(63)80)16-10-12-30-64-50(77)19-9-8-18-49-52-48(35-89-49)72-61(88)73-52/h5-7,14-15,20-27,36,42-49,52,75H,8-13,16-19,28-35H2,1-4H3,(H13-,63,64,65,66,67,68,69,70,71,72,73,76,77,78,79,80,81,82,83,84,85,86,87,88)/p+1/t36-,42-,43-,44-,45-,46-,47-,48-,49-,52-/s2
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 160n/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)


Article DOI: 10.1021/acsmedchemlett.5b00378
BindingDB Entry DOI: 10.7270/Q2222WNZ
More data for this
Ligand-Target Pair
Chromobox protein homolog 6


(Homo sapiens (Human))
BDBM50157395
PNG
(CHEMBL3780663)
Show SMILES C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(N)=O
Show InChI InChI=1/C61H85BrN12O14S/c1-36(65-58(85)45(32-37-14-6-5-7-15-37)70-55(82)39-22-24-40(62)25-23-39)54(81)69-46(33-38-20-26-41(76)27-21-38)59(86)67-43(17-11-13-31-74(2,3)4)56(83)71-47(34-75)60(87)68-44(28-29-51(78)79)57(84)66-42(53(63)80)16-10-12-30-64-50(77)19-9-8-18-49-52-48(35-89-49)72-61(88)73-52/h5-7,14-15,20-27,36,42-49,52,75H,8-13,16-19,28-35H2,1-4H3,(H13-,63,64,65,66,67,68,69,70,71,72,73,76,77,78,79,80,81,82,83,84,85,86,87,88)/p+1/t36-,42-,43-,44-,45-,46-,47-,48-,49-,52-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 110n/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)


Article DOI: 10.1021/acsmedchemlett.5b00378
BindingDB Entry DOI: 10.7270/Q2222WNZ
More data for this
Ligand-Target Pair
Chromobox protein homolog 7


(Homo sapiens (Human))
BDBM50157395
PNG
(CHEMBL3780663)
Show SMILES C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(N)=O
Show InChI InChI=1/C61H85BrN12O14S/c1-36(65-58(85)45(32-37-14-6-5-7-15-37)70-55(82)39-22-24-40(62)25-23-39)54(81)69-46(33-38-20-26-41(76)27-21-38)59(86)67-43(17-11-13-31-74(2,3)4)56(83)71-47(34-75)60(87)68-44(28-29-51(78)79)57(84)66-42(53(63)80)16-10-12-30-64-50(77)19-9-8-18-49-52-48(35-89-49)72-61(88)73-52/h5-7,14-15,20-27,36,42-49,52,75H,8-13,16-19,28-35H2,1-4H3,(H13-,63,64,65,66,67,68,69,70,71,72,73,76,77,78,79,80,81,82,83,84,85,86,87,88)/p+1/t36-,42-,43-,44-,45-,46-,47-,48-,49-,52-/s2
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 290n/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)


Article DOI: 10.1021/acsmedchemlett.5b00378
BindingDB Entry DOI: 10.7270/Q2222WNZ
More data for this
Ligand-Target Pair