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BDBM50199489 3-(4-(1-((1r,4r)-4-tert-butylcyclohexyl)-3-(4-(trifluoromethoxy)phenyl)ureido)chroman-7-carboxamido)propanoic acid::CHEMBL395759

SMILES: CC(C)(C)[C@H]1CC[C@@H](CC1)N(C1CCOc2cc(ccc12)C(=O)NCCC(O)=O)C(=O)Nc1ccc(OC(F)(F)F)cc1

InChI Key: InChIKey=QCXYVMFKAJYFNH-DUNBPCILSA-N

Data: 5 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 5 hits for monomerid = 50199489   
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))
BDBM50199489
PNG
(3-(4-(1-((1r,4r)-4-tert-butylcyclohexyl)-3-(4-(tri...)
Show SMILES CC(C)(C)[C@H]1CC[C@@H](CC1)N(C1CCOc2cc(ccc12)C(=O)NCCC(O)=O)C(=O)Nc1ccc(OC(F)(F)F)cc1 |w:11.11,wU:7.10,wD:4.3,(.09,-52.81,;.1,-51.28,;1.64,-51.28,;-1.44,-51.28,;.1,-49.74,;1.44,-48.97,;1.44,-47.42,;.12,-46.66,;-1.23,-47.43,;-1.23,-48.96,;.12,-45.12,;1.45,-44.34,;1.44,-42.8,;2.79,-42.03,;4.13,-42.81,;4.12,-44.35,;5.44,-45.1,;5.44,-46.65,;4.11,-47.42,;2.78,-46.66,;2.78,-45.12,;6.78,-47.42,;6.78,-48.96,;8.11,-46.65,;9.45,-47.41,;10.78,-46.64,;12.11,-47.41,;13.45,-46.63,;12.12,-48.95,;-1.22,-44.35,;-1.22,-42.81,;-2.55,-45.12,;-3.89,-44.35,;-5.23,-45.13,;-6.56,-44.36,;-6.56,-42.81,;-7.89,-42.04,;-7.89,-40.5,;-7.91,-38.96,;-6.35,-40.5,;-9.43,-40.51,;-5.23,-42.04,;-3.89,-42.8,)|
Show InChI InChI=1S/C31H38F3N3O6/c1-30(2,3)20-5-9-22(10-6-20)37(29(41)36-21-7-11-23(12-8-21)43-31(32,33)34)25-15-17-42-26-18-19(4-13-24(25)26)28(40)35-16-14-27(38)39/h4,7-8,11-13,18,20,22,25H,5-6,9-10,14-17H2,1-3H3,(H,35,40)(H,36,41)(H,38,39)/t20-,22-,25?
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n/an/a 218n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125]glucagon from human glucagon receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 587-92 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.014
BindingDB Entry DOI: 10.7270/Q2N58M0Q
More data for this
Ligand-Target Pair
Glucagon receptor


(Homo sapiens (Human))
BDBM50199489
PNG
(3-(4-(1-((1r,4r)-4-tert-butylcyclohexyl)-3-(4-(tri...)
Show SMILES CC(C)(C)[C@H]1CC[C@@H](CC1)N(C1CCOc2cc(ccc12)C(=O)NCCC(O)=O)C(=O)Nc1ccc(OC(F)(F)F)cc1 |w:11.11,wU:7.10,wD:4.3,(.09,-52.81,;.1,-51.28,;1.64,-51.28,;-1.44,-51.28,;.1,-49.74,;1.44,-48.97,;1.44,-47.42,;.12,-46.66,;-1.23,-47.43,;-1.23,-48.96,;.12,-45.12,;1.45,-44.34,;1.44,-42.8,;2.79,-42.03,;4.13,-42.81,;4.12,-44.35,;5.44,-45.1,;5.44,-46.65,;4.11,-47.42,;2.78,-46.66,;2.78,-45.12,;6.78,-47.42,;6.78,-48.96,;8.11,-46.65,;9.45,-47.41,;10.78,-46.64,;12.11,-47.41,;13.45,-46.63,;12.12,-48.95,;-1.22,-44.35,;-1.22,-42.81,;-2.55,-45.12,;-3.89,-44.35,;-5.23,-45.13,;-6.56,-44.36,;-6.56,-42.81,;-7.89,-42.04,;-7.89,-40.5,;-7.91,-38.96,;-6.35,-40.5,;-9.43,-40.51,;-5.23,-42.04,;-3.89,-42.8,)|
Show InChI InChI=1S/C31H38F3N3O6/c1-30(2,3)20-5-9-22(10-6-20)37(29(41)36-21-7-11-23(12-8-21)43-31(32,33)34)25-15-17-42-26-18-19(4-13-24(25)26)28(40)35-16-14-27(38)39/h4,7-8,11-13,18,20,22,25H,5-6,9-10,14-17H2,1-3H3,(H,35,40)(H,36,41)(H,38,39)/t20-,22-,25?
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n/an/a 1.01E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human glucagon receptor transfected in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation


Bioorg Med Chem Lett 17: 587-92 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.014
BindingDB Entry DOI: 10.7270/Q2N58M0Q
More data for this
Ligand-Target Pair
Glucagon receptor


(Homo sapiens (Human))
BDBM50199489
PNG
(3-(4-(1-((1r,4r)-4-tert-butylcyclohexyl)-3-(4-(tri...)
Show SMILES CC(C)(C)[C@H]1CC[C@@H](CC1)N(C1CCOc2cc(ccc12)C(=O)NCCC(O)=O)C(=O)Nc1ccc(OC(F)(F)F)cc1 |w:11.11,wU:7.10,wD:4.3,(.09,-52.81,;.1,-51.28,;1.64,-51.28,;-1.44,-51.28,;.1,-49.74,;1.44,-48.97,;1.44,-47.42,;.12,-46.66,;-1.23,-47.43,;-1.23,-48.96,;.12,-45.12,;1.45,-44.34,;1.44,-42.8,;2.79,-42.03,;4.13,-42.81,;4.12,-44.35,;5.44,-45.1,;5.44,-46.65,;4.11,-47.42,;2.78,-46.66,;2.78,-45.12,;6.78,-47.42,;6.78,-48.96,;8.11,-46.65,;9.45,-47.41,;10.78,-46.64,;12.11,-47.41,;13.45,-46.63,;12.12,-48.95,;-1.22,-44.35,;-1.22,-42.81,;-2.55,-45.12,;-3.89,-44.35,;-5.23,-45.13,;-6.56,-44.36,;-6.56,-42.81,;-7.89,-42.04,;-7.89,-40.5,;-7.91,-38.96,;-6.35,-40.5,;-9.43,-40.51,;-5.23,-42.04,;-3.89,-42.8,)|
Show InChI InChI=1S/C31H38F3N3O6/c1-30(2,3)20-5-9-22(10-6-20)37(29(41)36-21-7-11-23(12-8-21)43-31(32,33)34)25-15-17-42-26-18-19(4-13-24(25)26)28(40)35-16-14-27(38)39/h4,7-8,11-13,18,20,22,25H,5-6,9-10,14-17H2,1-3H3,(H,35,40)(H,36,41)(H,38,39)/t20-,22-,25?
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n/an/a 4.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125]glucagon from human glucagon receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 587-92 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.014
BindingDB Entry DOI: 10.7270/Q2N58M0Q
More data for this
Ligand-Target Pair
Gastric inhibitory polypeptide receptor


(Homo sapiens (Human))
BDBM50199489
PNG
(3-(4-(1-((1r,4r)-4-tert-butylcyclohexyl)-3-(4-(tri...)
Show SMILES CC(C)(C)[C@H]1CC[C@@H](CC1)N(C1CCOc2cc(ccc12)C(=O)NCCC(O)=O)C(=O)Nc1ccc(OC(F)(F)F)cc1 |w:11.11,wU:7.10,wD:4.3,(.09,-52.81,;.1,-51.28,;1.64,-51.28,;-1.44,-51.28,;.1,-49.74,;1.44,-48.97,;1.44,-47.42,;.12,-46.66,;-1.23,-47.43,;-1.23,-48.96,;.12,-45.12,;1.45,-44.34,;1.44,-42.8,;2.79,-42.03,;4.13,-42.81,;4.12,-44.35,;5.44,-45.1,;5.44,-46.65,;4.11,-47.42,;2.78,-46.66,;2.78,-45.12,;6.78,-47.42,;6.78,-48.96,;8.11,-46.65,;9.45,-47.41,;10.78,-46.64,;12.11,-47.41,;13.45,-46.63,;12.12,-48.95,;-1.22,-44.35,;-1.22,-42.81,;-2.55,-45.12,;-3.89,-44.35,;-5.23,-45.13,;-6.56,-44.36,;-6.56,-42.81,;-7.89,-42.04,;-7.89,-40.5,;-7.91,-38.96,;-6.35,-40.5,;-9.43,-40.51,;-5.23,-42.04,;-3.89,-42.8,)|
Show InChI InChI=1S/C31H38F3N3O6/c1-30(2,3)20-5-9-22(10-6-20)37(29(41)36-21-7-11-23(12-8-21)43-31(32,33)34)25-15-17-42-26-18-19(4-13-24(25)26)28(40)35-16-14-27(38)39/h4,7-8,11-13,18,20,22,25H,5-6,9-10,14-17H2,1-3H3,(H,35,40)(H,36,41)(H,38,39)/t20-,22-,25?
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n/an/a 217n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human GIP receptor transfected in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation


Bioorg Med Chem Lett 17: 587-92 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.014
BindingDB Entry DOI: 10.7270/Q2N58M0Q
More data for this
Ligand-Target Pair
Glucagon receptor


(Homo sapiens (Human))
BDBM50199489
PNG
(3-(4-(1-((1r,4r)-4-tert-butylcyclohexyl)-3-(4-(tri...)
Show SMILES CC(C)(C)[C@H]1CC[C@@H](CC1)N(C1CCOc2cc(ccc12)C(=O)NCCC(O)=O)C(=O)Nc1ccc(OC(F)(F)F)cc1 |w:11.11,wU:7.10,wD:4.3,(.09,-52.81,;.1,-51.28,;1.64,-51.28,;-1.44,-51.28,;.1,-49.74,;1.44,-48.97,;1.44,-47.42,;.12,-46.66,;-1.23,-47.43,;-1.23,-48.96,;.12,-45.12,;1.45,-44.34,;1.44,-42.8,;2.79,-42.03,;4.13,-42.81,;4.12,-44.35,;5.44,-45.1,;5.44,-46.65,;4.11,-47.42,;2.78,-46.66,;2.78,-45.12,;6.78,-47.42,;6.78,-48.96,;8.11,-46.65,;9.45,-47.41,;10.78,-46.64,;12.11,-47.41,;13.45,-46.63,;12.12,-48.95,;-1.22,-44.35,;-1.22,-42.81,;-2.55,-45.12,;-3.89,-44.35,;-5.23,-45.13,;-6.56,-44.36,;-6.56,-42.81,;-7.89,-42.04,;-7.89,-40.5,;-7.91,-38.96,;-6.35,-40.5,;-9.43,-40.51,;-5.23,-42.04,;-3.89,-42.8,)|
Show InChI InChI=1S/C31H38F3N3O6/c1-30(2,3)20-5-9-22(10-6-20)37(29(41)36-21-7-11-23(12-8-21)43-31(32,33)34)25-15-17-42-26-18-19(4-13-24(25)26)28(40)35-16-14-27(38)39/h4,7-8,11-13,18,20,22,25H,5-6,9-10,14-17H2,1-3H3,(H,35,40)(H,36,41)(H,38,39)/t20-,22-,25?
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n/an/a 44n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human glucagon receptor transfected in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation


Bioorg Med Chem Lett 17: 587-92 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.014
BindingDB Entry DOI: 10.7270/Q2N58M0Q
More data for this
Ligand-Target Pair