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BDBM50246102 CHEMBL4096939

SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@]1(C)CCCCCCCCCCCC[C@](C)(NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(O)=O)C(=O)N1)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C(O)=O)C(O)=O)C(N)=O

InChI Key: InChIKey=MRZXQMDKRBKBNK-BXOHVBLJSA-N

Data: 2 IC50  1 Kd

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50246102   
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
14-3-3 protein zeta/delta


(Homo sapiens)
BDBM50246102
PNG
(CHEMBL4096939)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@]1(C)CCCCCCCCCCCC[C@](C)(NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(O)=O)C(=O)N1)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C(O)=O)C(O)=O)C(N)=O
Show InChI InChI=1S/C68H109N13O21/c1-35(2)23-45(57(92)72-37(5)55(90)74-44(54(70)89)28-42(62(97)98)63(99)100)75-59(94)47(29-51(85)86)76-58(93)46(24-36(3)4)78-64(101)67(8)22-18-16-14-12-10-9-11-13-15-17-21-66(7,80-50(84)34-71-56(91)43(73-38(6)82)19-20-49(69)83)65(102)79-53(61(96)77-48(30-52(87)88)60(95)81-67)68-31-39-25-40(32-68)27-41(26-39)33-68/h35-37,39-48,53H,9-34H2,1-8H3,(H2,69,83)(H2,70,89)(H,71,91)(H,72,92)(H,73,82)(H,74,90)(H,75,94)(H,76,93)(H,77,96)(H,78,101)(H,79,102)(H,80,84)(H,81,95)(H,85,86)(H,87,88)(H,97,98)(H,99,100)/t37-,39?,40?,41?,43-,44-,45-,46-,47-,48-,53+,66-,67-,68?/m0/s1
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Article
PubMed
n/an/an/a 38n/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Binding affinity to 14-3-3zeta (1 to 230 residues) (unknown origin) after 1 hr using FITC labeled compound by fluorescence polarization assay


J Med Chem 60: 8982-8988 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01221
BindingDB Entry DOI: 10.7270/Q2ZW1PBD
More data for this
Ligand-Target Pair
14-3-3 protein zeta/delta


(Homo sapiens)
BDBM50246102
PNG
(CHEMBL4096939)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@]1(C)CCCCCCCCCCCC[C@](C)(NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(O)=O)C(=O)N1)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C(O)=O)C(O)=O)C(N)=O
Show InChI InChI=1S/C68H109N13O21/c1-35(2)23-45(57(92)72-37(5)55(90)74-44(54(70)89)28-42(62(97)98)63(99)100)75-59(94)47(29-51(85)86)76-58(93)46(24-36(3)4)78-64(101)67(8)22-18-16-14-12-10-9-11-13-15-17-21-66(7,80-50(84)34-71-56(91)43(73-38(6)82)19-20-49(69)83)65(102)79-53(61(96)77-48(30-52(87)88)60(95)81-67)68-31-39-25-40(32-68)27-41(26-39)33-68/h35-37,39-48,53H,9-34H2,1-8H3,(H2,69,83)(H2,70,89)(H,71,91)(H,72,92)(H,73,82)(H,74,90)(H,75,94)(H,76,93)(H,77,96)(H,78,101)(H,79,102)(H,80,84)(H,81,95)(H,85,86)(H,87,88)(H,97,98)(H,99,100)/t37-,39?,40?,41?,43-,44-,45-,46-,47-,48-,53+,66-,67-,68?/m0/s1
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PubMed
n/an/a 8.60E+3n/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Inhibition of 14-3-3zeta (unknown origin) in human U87 cells assessed as decrease in exogenous 14-3-3zeta-induced MMP1 mRNA levels after 24 hrs by RT...


J Med Chem 60: 8982-8988 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01221
BindingDB Entry DOI: 10.7270/Q2ZW1PBD
More data for this
Ligand-Target Pair
14-3-3 protein zeta/delta


(Homo sapiens)
BDBM50246102
PNG
(CHEMBL4096939)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@]1(C)CCCCCCCCCCCC[C@](C)(NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(O)=O)C(=O)N1)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C(O)=O)C(O)=O)C(N)=O
Show InChI InChI=1S/C68H109N13O21/c1-35(2)23-45(57(92)72-37(5)55(90)74-44(54(70)89)28-42(62(97)98)63(99)100)75-59(94)47(29-51(85)86)76-58(93)46(24-36(3)4)78-64(101)67(8)22-18-16-14-12-10-9-11-13-15-17-21-66(7,80-50(84)34-71-56(91)43(73-38(6)82)19-20-49(69)83)65(102)79-53(61(96)77-48(30-52(87)88)60(95)81-67)68-31-39-25-40(32-68)27-41(26-39)33-68/h35-37,39-48,53H,9-34H2,1-8H3,(H2,69,83)(H2,70,89)(H,71,91)(H,72,92)(H,73,82)(H,74,90)(H,75,94)(H,76,93)(H,77,96)(H,78,101)(H,79,102)(H,80,84)(H,81,95)(H,85,86)(H,87,88)(H,97,98)(H,99,100)/t37-,39?,40?,41?,43-,44-,45-,46-,47-,48-,53+,66-,67-,68?/m0/s1
PDB

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Article
PubMed
n/an/a 830n/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Inhibition of TAMRA-labeled cRaf peptide binding to 14-3-3zeta (1 to 230 residues) (unknown origin) after 1 hr by fluorescence polarization assay


J Med Chem 60: 8982-8988 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01221
BindingDB Entry DOI: 10.7270/Q2ZW1PBD
More data for this
Ligand-Target Pair