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BDBM50463100 CHEMBL4249790

SMILES: O[C@@H]1[C@@H](O)[C@H](OC(=O)c2c[nH]c3cc(Cl)c(cc23)-c2ccc(cc2)C2(O)CCC2)O[C@@H]([C@H]1O)C(O)=O

InChI Key: InChIKey=LTLTUJCGZGVBTO-DCIKREJASA-N

Data: 1 IC50  1 Kd  5 EC50

PDB links: 1 PDB ID matches this monomer.

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 7 hits for monomerid = 50463100   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
AMPK alpha1/beta2/gamma1


(Homo sapiens (Human))
BDBM50463100
PNG
(CHEMBL4249790)
Show SMILES O[C@@H]1[C@@H](O)[C@H](OC(=O)c2c[nH]c3cc(Cl)c(cc23)-c2ccc(cc2)C2(O)CCC2)O[C@@H]([C@H]1O)C(O)=O
Show InChI InChI=1S/C25H24ClNO9/c26-16-9-17-14(8-13(16)11-2-4-12(5-3-11)25(34)6-1-7-25)15(10-27-17)23(33)36-24-20(30)18(28)19(29)21(35-24)22(31)32/h2-5,8-10,18-21,24,27-30,34H,1,6-7H2,(H,31,32)/t18-,19-,20+,21-,24-/m0/s1
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n/an/an/an/a>4.00E+4n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of full-length recombinant N-terminal His-tagged human AMPKalpha1beta2gamma1 expressed in Escherichia coli BL21 cells using Cy-5 SAMS pept...


J Med Chem 61: 7273-7288 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00807
BindingDB Entry DOI: 10.7270/Q2Q242WT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM50463100
PNG
(CHEMBL4249790)
Show SMILES O[C@@H]1[C@@H](O)[C@H](OC(=O)c2c[nH]c3cc(Cl)c(cc23)-c2ccc(cc2)C2(O)CCC2)O[C@@H]([C@H]1O)C(O)=O
Show InChI InChI=1S/C25H24ClNO9/c26-16-9-17-14(8-13(16)11-2-4-12(5-3-11)25(34)6-1-7-25)15(10-27-17)23(33)36-24-20(30)18(28)19(29)21(35-24)22(31)32/h2-5,8-10,18-21,24,27-30,34H,1,6-7H2,(H,31,32)/t18-,19-,20+,21-,24-/m0/s1
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n/an/an/an/a 38n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of full-length recombinant N-terminal His-tagged human AMPKalpha1beta1gamma1 expressed in Escherichia coli BL21 cells using Cy-5 SAMS pept...


J Med Chem 61: 7273-7288 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00807
BindingDB Entry DOI: 10.7270/Q2Q242WT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM50463100
PNG
(CHEMBL4249790)
Show SMILES O[C@@H]1[C@@H](O)[C@H](OC(=O)c2c[nH]c3cc(Cl)c(cc23)-c2ccc(cc2)C2(O)CCC2)O[C@@H]([C@H]1O)C(O)=O
Show InChI InChI=1S/C25H24ClNO9/c26-16-9-17-14(8-13(16)11-2-4-12(5-3-11)25(34)6-1-7-25)15(10-27-17)23(33)36-24-20(30)18(28)19(29)21(35-24)22(31)32/h2-5,8-10,18-21,24,27-30,34H,1,6-7H2,(H,31,32)/t18-,19-,20+,21-,24-/m0/s1
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n/an/an/a 113n/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to Bap-tagged human AMPKalpha1beta1gamma1 expressed in Escherichia coli BL21 cells by SPR analysis


J Med Chem 61: 7273-7288 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00807
BindingDB Entry DOI: 10.7270/Q2Q242WT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
AMPK alpha2/beta2/gamma3


(Homo sapiens (Human))
BDBM50463100
PNG
(CHEMBL4249790)
Show SMILES O[C@@H]1[C@@H](O)[C@H](OC(=O)c2c[nH]c3cc(Cl)c(cc23)-c2ccc(cc2)C2(O)CCC2)O[C@@H]([C@H]1O)C(O)=O
Show InChI InChI=1S/C25H24ClNO9/c26-16-9-17-14(8-13(16)11-2-4-12(5-3-11)25(34)6-1-7-25)15(10-27-17)23(33)36-24-20(30)18(28)19(29)21(35-24)22(31)32/h2-5,8-10,18-21,24,27-30,34H,1,6-7H2,(H,31,32)/t18-,19-,20+,21-,24-/m0/s1
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n/an/an/an/a>4.00E+4n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of full-length recombinant N-terminal His-tagged human AMPKalpha2beta2gamma3 expressed in Escherichia coli BL21 cells using Cy-5 SAMS pept...


J Med Chem 61: 7273-7288 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00807
BindingDB Entry DOI: 10.7270/Q2Q242WT
More data for this
Ligand-Target Pair
AMPK alpha2/beta1/gamma1


(Homo sapiens (Human))
BDBM50463100
PNG
(CHEMBL4249790)
Show SMILES O[C@@H]1[C@@H](O)[C@H](OC(=O)c2c[nH]c3cc(Cl)c(cc23)-c2ccc(cc2)C2(O)CCC2)O[C@@H]([C@H]1O)C(O)=O
Show InChI InChI=1S/C25H24ClNO9/c26-16-9-17-14(8-13(16)11-2-4-12(5-3-11)25(34)6-1-7-25)15(10-27-17)23(33)36-24-20(30)18(28)19(29)21(35-24)22(31)32/h2-5,8-10,18-21,24,27-30,34H,1,6-7H2,(H,31,32)/t18-,19-,20+,21-,24-/m0/s1
PDB

KEGG

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antibodypedia
antibodypedia
antibodypedia
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PC sid
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PDB
Article
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n/an/an/an/a 275n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of full-length recombinant N-terminal His-tagged human AMPKalpha2beta1gamma1 expressed in Escherichia coli BL21 cells using Cy-5 SAMS pept...


J Med Chem 61: 7273-7288 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00807
BindingDB Entry DOI: 10.7270/Q2Q242WT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5'-AMP-activated protein kinase subunit gamma-1


(Homo sapiens (Human))
BDBM50463100
PNG
(CHEMBL4249790)
Show SMILES O[C@@H]1[C@@H](O)[C@H](OC(=O)c2c[nH]c3cc(Cl)c(cc23)-c2ccc(cc2)C2(O)CCC2)O[C@@H]([C@H]1O)C(O)=O
Show InChI InChI=1S/C25H24ClNO9/c26-16-9-17-14(8-13(16)11-2-4-12(5-3-11)25(34)6-1-7-25)15(10-27-17)23(33)36-24-20(30)18(28)19(29)21(35-24)22(31)32/h2-5,8-10,18-21,24,27-30,34H,1,6-7H2,(H,31,32)/t18-,19-,20+,21-,24-/m0/s1
PDB

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n/an/an/an/a>4.00E+4n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of full-length recombinant N-terminal His-tagged human AMPKalpha2beta2gamma1 expressed in Escherichia coli BL21 cells using Cy-5 SAMS pept...


J Med Chem 61: 7273-7288 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00807
BindingDB Entry DOI: 10.7270/Q2Q242WT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5'-AMP-activated protein kinase subunit beta-1


(Homo sapiens (Human))
BDBM50463100
PNG
(CHEMBL4249790)
Show SMILES O[C@@H]1[C@@H](O)[C@H](OC(=O)c2c[nH]c3cc(Cl)c(cc23)-c2ccc(cc2)C2(O)CCC2)O[C@@H]([C@H]1O)C(O)=O
Show InChI InChI=1S/C25H24ClNO9/c26-16-9-17-14(8-13(16)11-2-4-12(5-3-11)25(34)6-1-7-25)15(10-27-17)23(33)36-24-20(30)18(28)19(29)21(35-24)22(31)32/h2-5,8-10,18-21,24,27-30,34H,1,6-7H2,(H,31,32)/t18-,19-,20+,21-,24-/m0/s1
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n/an/a 1.10E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of recombinant AMPKbeta1 in cryopreserved human hepatocytes assessed as reduction in 14C-2-acetic acid incorporation after 1 hr by scintil...


J Med Chem 61: 7273-7288 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00807
BindingDB Entry DOI: 10.7270/Q2Q242WT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)