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BDBM50007212 CHEMBL3237924

SMILES: CCCC[C@@H](N1C(=O)C(=N[C@@]11CC[C@@H](CC1)C(C)(C)C)c1cc(Cl)cc(Cl)c1)c1ccc(cc1)C(=O)NCc1nn[nH]n1

InChI Key: InChIKey=FZPPAVQOCMHNEY-CZWFEPJWSA-N

Data: 4 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 4 hits for monomerid = 50007212   
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
Glucagon receptor


(Homo sapiens (Human))
BDBM50007212
PNG
(CHEMBL3237924)
Show SMILES CCCC[C@@H](N1C(=O)C(=N[C@@]11CC[C@@H](CC1)C(C)(C)C)c1cc(Cl)cc(Cl)c1)c1ccc(cc1)C(=O)NCc1nn[nH]n1 |r,wU:13.17,4.3,wD:10.11,c:8,(5.36,-28.28,;5.34,-26.74,;6.67,-25.96,;6.65,-24.42,;7.97,-23.63,;7.92,-22.1,;9.13,-21.15,;10.61,-21.56,;8.6,-19.7,;7.05,-19.76,;6.64,-21.24,;5.45,-20.25,;4,-20.78,;3.74,-22.3,;4.93,-23.29,;6.38,-22.75,;2.3,-22.83,;1.12,-21.85,;.86,-23.37,;2.04,-24.35,;9.37,-18.37,;8.61,-17.03,;9.39,-15.7,;8.62,-14.37,;10.93,-15.71,;11.69,-17.05,;13.23,-17.06,;10.92,-18.38,;9.3,-24.42,;9.28,-25.96,;10.6,-26.75,;11.95,-26,;11.97,-24.46,;10.64,-23.67,;13.27,-26.79,;13.25,-28.33,;14.61,-26.03,;15.94,-26.82,;17.28,-26.06,;18.67,-26.7,;19.72,-25.57,;18.96,-24.23,;17.45,-24.53,)|
Show InChI InChI=1S/C32H39Cl2N7O2/c1-5-6-7-26(20-8-10-21(11-9-20)29(42)35-19-27-37-39-40-38-27)41-30(43)28(22-16-24(33)18-25(34)17-22)36-32(41)14-12-23(13-15-32)31(2,3)4/h8-11,16-18,23,26H,5-7,12-15,19H2,1-4H3,(H,35,42)(H,37,38,39,40)/t23-,26-,32-/m1/s1
PDB
MMDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 23n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-glucagon from recombinant human GCGR expressed in CHO cells after 60 mins by scintillation counting analysis


J Med Chem 57: 2601-10 (2014)


Article DOI: 10.1021/jm401858f
BindingDB Entry DOI: 10.7270/Q20V8F9P
More data for this
Ligand-Target Pair
Glucagon-like peptide 1 receptor (GLP-1)


(Homo sapiens (Human))
BDBM50007212
PNG
(CHEMBL3237924)
Show SMILES CCCC[C@@H](N1C(=O)C(=N[C@@]11CC[C@@H](CC1)C(C)(C)C)c1cc(Cl)cc(Cl)c1)c1ccc(cc1)C(=O)NCc1nn[nH]n1 |r,wU:13.17,4.3,wD:10.11,c:8,(5.36,-28.28,;5.34,-26.74,;6.67,-25.96,;6.65,-24.42,;7.97,-23.63,;7.92,-22.1,;9.13,-21.15,;10.61,-21.56,;8.6,-19.7,;7.05,-19.76,;6.64,-21.24,;5.45,-20.25,;4,-20.78,;3.74,-22.3,;4.93,-23.29,;6.38,-22.75,;2.3,-22.83,;1.12,-21.85,;.86,-23.37,;2.04,-24.35,;9.37,-18.37,;8.61,-17.03,;9.39,-15.7,;8.62,-14.37,;10.93,-15.71,;11.69,-17.05,;13.23,-17.06,;10.92,-18.38,;9.3,-24.42,;9.28,-25.96,;10.6,-26.75,;11.95,-26,;11.97,-24.46,;10.64,-23.67,;13.27,-26.79,;13.25,-28.33,;14.61,-26.03,;15.94,-26.82,;17.28,-26.06,;18.67,-26.7,;19.72,-25.57,;18.96,-24.23,;17.45,-24.53,)|
Show InChI InChI=1S/C32H39Cl2N7O2/c1-5-6-7-26(20-8-10-21(11-9-20)29(42)35-19-27-37-39-40-38-27)41-30(43)28(22-16-24(33)18-25(34)17-22)36-32(41)14-12-23(13-15-32)31(2,3)4/h8-11,16-18,23,26H,5-7,12-15,19H2,1-4H3,(H,35,42)(H,37,38,39,40)/t23-,26-,32-/m1/s1
PDB

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antibodypedia
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PC sid
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PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human GLP-1R expressed in CHO cells assessed as inhibition of GLP-1-stimulated cAMP production preincubated for 30 mins follow...


J Med Chem 57: 2601-10 (2014)


Article DOI: 10.1021/jm401858f
BindingDB Entry DOI: 10.7270/Q20V8F9P
More data for this
Ligand-Target Pair
Glucagon receptor


(Homo sapiens (Human))
BDBM50007212
PNG
(CHEMBL3237924)
Show SMILES CCCC[C@@H](N1C(=O)C(=N[C@@]11CC[C@@H](CC1)C(C)(C)C)c1cc(Cl)cc(Cl)c1)c1ccc(cc1)C(=O)NCc1nn[nH]n1 |r,wU:13.17,4.3,wD:10.11,c:8,(5.36,-28.28,;5.34,-26.74,;6.67,-25.96,;6.65,-24.42,;7.97,-23.63,;7.92,-22.1,;9.13,-21.15,;10.61,-21.56,;8.6,-19.7,;7.05,-19.76,;6.64,-21.24,;5.45,-20.25,;4,-20.78,;3.74,-22.3,;4.93,-23.29,;6.38,-22.75,;2.3,-22.83,;1.12,-21.85,;.86,-23.37,;2.04,-24.35,;9.37,-18.37,;8.61,-17.03,;9.39,-15.7,;8.62,-14.37,;10.93,-15.71,;11.69,-17.05,;13.23,-17.06,;10.92,-18.38,;9.3,-24.42,;9.28,-25.96,;10.6,-26.75,;11.95,-26,;11.97,-24.46,;10.64,-23.67,;13.27,-26.79,;13.25,-28.33,;14.61,-26.03,;15.94,-26.82,;17.28,-26.06,;18.67,-26.7,;19.72,-25.57,;18.96,-24.23,;17.45,-24.53,)|
Show InChI InChI=1S/C32H39Cl2N7O2/c1-5-6-7-26(20-8-10-21(11-9-20)29(42)35-19-27-37-39-40-38-27)41-30(43)28(22-16-24(33)18-25(34)17-22)36-32(41)14-12-23(13-15-32)31(2,3)4/h8-11,16-18,23,26H,5-7,12-15,19H2,1-4H3,(H,35,42)(H,37,38,39,40)/t23-,26-,32-/m1/s1
PDB
MMDB

UniProtKB/SwissProt

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

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Article
PubMed
n/an/a 380n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins follo...


J Med Chem 57: 2601-10 (2014)


Article DOI: 10.1021/jm401858f
BindingDB Entry DOI: 10.7270/Q20V8F9P
More data for this
Ligand-Target Pair
Glucagon receptor


(Mus musculus)
BDBM50007212
PNG
(CHEMBL3237924)
Show SMILES CCCC[C@@H](N1C(=O)C(=N[C@@]11CC[C@@H](CC1)C(C)(C)C)c1cc(Cl)cc(Cl)c1)c1ccc(cc1)C(=O)NCc1nn[nH]n1 |r,wU:13.17,4.3,wD:10.11,c:8,(5.36,-28.28,;5.34,-26.74,;6.67,-25.96,;6.65,-24.42,;7.97,-23.63,;7.92,-22.1,;9.13,-21.15,;10.61,-21.56,;8.6,-19.7,;7.05,-19.76,;6.64,-21.24,;5.45,-20.25,;4,-20.78,;3.74,-22.3,;4.93,-23.29,;6.38,-22.75,;2.3,-22.83,;1.12,-21.85,;.86,-23.37,;2.04,-24.35,;9.37,-18.37,;8.61,-17.03,;9.39,-15.7,;8.62,-14.37,;10.93,-15.71,;11.69,-17.05,;13.23,-17.06,;10.92,-18.38,;9.3,-24.42,;9.28,-25.96,;10.6,-26.75,;11.95,-26,;11.97,-24.46,;10.64,-23.67,;13.27,-26.79,;13.25,-28.33,;14.61,-26.03,;15.94,-26.82,;17.28,-26.06,;18.67,-26.7,;19.72,-25.57,;18.96,-24.23,;17.45,-24.53,)|
Show InChI InChI=1S/C32H39Cl2N7O2/c1-5-6-7-26(20-8-10-21(11-9-20)29(42)35-19-27-37-39-40-38-27)41-30(43)28(22-16-24(33)18-25(34)17-22)36-32(41)14-12-23(13-15-32)31(2,3)4/h8-11,16-18,23,26H,5-7,12-15,19H2,1-4H3,(H,35,42)(H,37,38,39,40)/t23-,26-,32-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 420n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-glucagon from GCGR in mouse liver membranes after 60 mins by scintillation counting analysis


J Med Chem 57: 2601-10 (2014)


Article DOI: 10.1021/jm401858f
BindingDB Entry DOI: 10.7270/Q20V8F9P
More data for this
Ligand-Target Pair