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BDBM50499066 CHEMBL4299371

SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI Key: InChIKey=VQUPRWGMQYINPZ-CTZPLLSNSA-N

Data: 4 KI  6 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 10 hits for monomerid = 50499066   
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
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50499066
PNG
(CHEMBL4299371)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C57H67F6N9O8/c1-31(2)19-45(53(78)69-46(25-37-29-65-44-16-11-10-15-41(37)44)52(77)66-28-36-22-38(56(58,59)60)26-39(23-36)57(61,62)63)70-54(79)47-17-12-18-72(47)55(80)48(24-35-13-8-7-9-14-35)71(6)49(74)30-67-50(75)34(5)68-51(76)43(64)27-42-32(3)20-40(73)21-33(42)4/h7-11,13-16,20-23,26,29,31,34,43,45-48,65,73H,12,17-19,24-25,27-28,30,64H2,1-6H3,(H,66,77)(H,67,75)(H,68,76)(H,69,78)(H,70,79)/t34-,43-,45-,46-,47-,48-/m0/s1
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1n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity to mu opioid receptor (unknown origin)


J Med Chem 58: 8573-83 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01170
BindingDB Entry DOI: 10.7270/Q2VT1W34
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Homo sapiens (Human))
BDBM50499066
PNG
(CHEMBL4299371)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C57H67F6N9O8/c1-31(2)19-45(53(78)69-46(25-37-29-65-44-16-11-10-15-41(37)44)52(77)66-28-36-22-38(56(58,59)60)26-39(23-36)57(61,62)63)70-54(79)47-17-12-18-72(47)55(80)48(24-35-13-8-7-9-14-35)71(6)49(74)30-67-50(75)34(5)68-51(76)43(64)27-42-32(3)20-40(73)21-33(42)4/h7-11,13-16,20-23,26,29,31,34,43,45-48,65,73H,12,17-19,24-25,27-28,30,64H2,1-6H3,(H,66,77)(H,67,75)(H,68,76)(H,69,78)(H,70,79)/t34-,43-,45-,46-,47-,48-/m0/s1
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2.20n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]SP from recombinant human neurokinin-1 receptor expressed in CHO cells incubated for 20 mins by liquid scintillation counting


J Med Chem 58: 8573-83 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01170
BindingDB Entry DOI: 10.7270/Q2VT1W34
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50499066
PNG
(CHEMBL4299371)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C57H67F6N9O8/c1-31(2)19-45(53(78)69-46(25-37-29-65-44-16-11-10-15-41(37)44)52(77)66-28-36-22-38(56(58,59)60)26-39(23-36)57(61,62)63)70-54(79)47-17-12-18-72(47)55(80)48(24-35-13-8-7-9-14-35)71(6)49(74)30-67-50(75)34(5)68-51(76)43(64)27-42-32(3)20-40(73)21-33(42)4/h7-11,13-16,20-23,26,29,31,34,43,45-48,65,73H,12,17-19,24-25,27-28,30,64H2,1-6H3,(H,66,77)(H,67,75)(H,68,76)(H,69,78)(H,70,79)/t34-,43-,45-,46-,47-,48-/m0/s1
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5n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity to delta opioid receptor (unknown origin)


J Med Chem 58: 8573-83 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01170
BindingDB Entry DOI: 10.7270/Q2VT1W34
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50499066
PNG
(CHEMBL4299371)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C57H67F6N9O8/c1-31(2)19-45(53(78)69-46(25-37-29-65-44-16-11-10-15-41(37)44)52(77)66-28-36-22-38(56(58,59)60)26-39(23-36)57(61,62)63)70-54(79)47-17-12-18-72(47)55(80)48(24-35-13-8-7-9-14-35)71(6)49(74)30-67-50(75)34(5)68-51(76)43(64)27-42-32(3)20-40(73)21-33(42)4/h7-11,13-16,20-23,26,29,31,34,43,45-48,65,73H,12,17-19,24-25,27-28,30,64H2,1-6H3,(H,66,77)(H,67,75)(H,68,76)(H,69,78)(H,70,79)/t34-,43-,45-,46-,47-,48-/m0/s1
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48n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]SP from rat neurokinin-1 receptor expressed in CHO cells incubated for 20 mins by liquid scintillation counting


J Med Chem 58: 8573-83 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01170
BindingDB Entry DOI: 10.7270/Q2VT1W34
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50499066
PNG
(CHEMBL4299371)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C57H67F6N9O8/c1-31(2)19-45(53(78)69-46(25-37-29-65-44-16-11-10-15-41(37)44)52(77)66-28-36-22-38(56(58,59)60)26-39(23-36)57(61,62)63)70-54(79)47-17-12-18-72(47)55(80)48(24-35-13-8-7-9-14-35)71(6)49(74)30-67-50(75)34(5)68-51(76)43(64)27-42-32(3)20-40(73)21-33(42)4/h7-11,13-16,20-23,26,29,31,34,43,45-48,65,73H,12,17-19,24-25,27-28,30,64H2,1-6H3,(H,66,77)(H,67,75)(H,68,76)(H,69,78)(H,70,79)/t34-,43-,45-,46-,47-,48-/m0/s1
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n/an/a 39n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Agonist activity at mu opioid receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation by bi...


J Med Chem 58: 8573-83 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01170
BindingDB Entry DOI: 10.7270/Q2VT1W34
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50499066
PNG
(CHEMBL4299371)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C57H67F6N9O8/c1-31(2)19-45(53(78)69-46(25-37-29-65-44-16-11-10-15-41(37)44)52(77)66-28-36-22-38(56(58,59)60)26-39(23-36)57(61,62)63)70-54(79)47-17-12-18-72(47)55(80)48(24-35-13-8-7-9-14-35)71(6)49(74)30-67-50(75)34(5)68-51(76)43(64)27-42-32(3)20-40(73)21-33(42)4/h7-11,13-16,20-23,26,29,31,34,43,45-48,65,73H,12,17-19,24-25,27-28,30,64H2,1-6H3,(H,66,77)(H,67,75)(H,68,76)(H,69,78)(H,70,79)/t34-,43-,45-,46-,47-,48-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity to delta opioid receptor (unknown origin)


J Med Chem 58: 8573-83 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01170
BindingDB Entry DOI: 10.7270/Q2VT1W34
More data for this
Ligand-Target Pair
Opioid receptors; mu and delta


(MOUSE)
BDBM50499066
PNG
(CHEMBL4299371)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C57H67F6N9O8/c1-31(2)19-45(53(78)69-46(25-37-29-65-44-16-11-10-15-41(37)44)52(77)66-28-36-22-38(56(58,59)60)26-39(23-36)57(61,62)63)70-54(79)47-17-12-18-72(47)55(80)48(24-35-13-8-7-9-14-35)71(6)49(74)30-67-50(75)34(5)68-51(76)43(64)27-42-32(3)20-40(73)21-33(42)4/h7-11,13-16,20-23,26,29,31,34,43,45-48,65,73H,12,17-19,24-25,27-28,30,64H2,1-6H3,(H,66,77)(H,67,75)(H,68,76)(H,69,78)(H,70,79)/t34-,43-,45-,46-,47-,48-/m0/s1
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n/an/a 31n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Agonist activity at delta opioid receptor in ICR mouse isolated vas deferens assessed as inhibition of electrically-stimulated muscle contraction


J Med Chem 58: 8573-83 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01170
BindingDB Entry DOI: 10.7270/Q2VT1W34
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50499066
PNG
(CHEMBL4299371)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C57H67F6N9O8/c1-31(2)19-45(53(78)69-46(25-37-29-65-44-16-11-10-15-41(37)44)52(77)66-28-36-22-38(56(58,59)60)26-39(23-36)57(61,62)63)70-54(79)47-17-12-18-72(47)55(80)48(24-35-13-8-7-9-14-35)71(6)49(74)30-67-50(75)34(5)68-51(76)43(64)27-42-32(3)20-40(73)21-33(42)4/h7-11,13-16,20-23,26,29,31,34,43,45-48,65,73H,12,17-19,24-25,27-28,30,64H2,1-6H3,(H,66,77)(H,67,75)(H,68,76)(H,69,78)(H,70,79)/t34-,43-,45-,46-,47-,48-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Agonist activity at delta receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation by biolum...


J Med Chem 58: 8573-83 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01170
BindingDB Entry DOI: 10.7270/Q2VT1W34
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50499066
PNG
(CHEMBL4299371)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C57H67F6N9O8/c1-31(2)19-45(53(78)69-46(25-37-29-65-44-16-11-10-15-41(37)44)52(77)66-28-36-22-38(56(58,59)60)26-39(23-36)57(61,62)63)70-54(79)47-17-12-18-72(47)55(80)48(24-35-13-8-7-9-14-35)71(6)49(74)30-67-50(75)34(5)68-51(76)43(64)27-42-32(3)20-40(73)21-33(42)4/h7-11,13-16,20-23,26,29,31,34,43,45-48,65,73H,12,17-19,24-25,27-28,30,64H2,1-6H3,(H,66,77)(H,67,75)(H,68,76)(H,69,78)(H,70,79)/t34-,43-,45-,46-,47-,48-/m0/s1
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n/an/a 21n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Agonist activity at mu opioid receptor in Hartley guniea pig isolated ileum assessed as inhibition of electrically-stimulated muscle contraction


J Med Chem 58: 8573-83 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01170
BindingDB Entry DOI: 10.7270/Q2VT1W34
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50499066
PNG
(CHEMBL4299371)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C57H67F6N9O8/c1-31(2)19-45(53(78)69-46(25-37-29-65-44-16-11-10-15-41(37)44)52(77)66-28-36-22-38(56(58,59)60)26-39(23-36)57(61,62)63)70-54(79)47-17-12-18-72(47)55(80)48(24-35-13-8-7-9-14-35)71(6)49(74)30-67-50(75)34(5)68-51(76)43(64)27-42-32(3)20-40(73)21-33(42)4/h7-11,13-16,20-23,26,29,31,34,43,45-48,65,73H,12,17-19,24-25,27-28,30,64H2,1-6H3,(H,66,77)(H,67,75)(H,68,76)(H,69,78)(H,70,79)/t34-,43-,45-,46-,47-,48-/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity to mu opioid receptor (unknown origin)


J Med Chem 58: 8573-83 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01170
BindingDB Entry DOI: 10.7270/Q2VT1W34
More data for this
Ligand-Target Pair