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BDBM50078007 CHEMBL3417384

SMILES: CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(O)=O

InChI Key: InChIKey=LMQDMZSFVLWHRX-CFQBONLKSA-N

Data: 1 KI  1 IC50  5 EC50

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 = 50078007   
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
Apelin receptor


(Homo sapiens)
BDBM50078007
PNG
(CHEMBL3417384)
Show SMILES CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(O)=O
Show InChI InChI=1S/C77H116N22O17/c1-4-5-18-53(73(112)99-36-15-24-61(99)72(111)95-57(75(114)115)38-46-25-27-49(28-26-46)116-43-47-16-7-6-8-17-47)92-70(109)59-22-13-34-97(59)63(102)41-86-64(103)50(19-9-10-31-78)89-68(107)56(39-48-40-83-44-87-48)94-69(108)58(42-100)96-67(106)55(37-45(2)3)93-65(104)51(20-11-32-84-76(79)80)90-71(110)60-23-14-35-98(60)74(113)54(21-12-33-85-77(81)82)91-66(105)52-29-30-62(101)88-52/h6-8,16-17,25-28,40,44-45,50-61,100H,4-5,9-15,18-24,29-39,41-43,78H2,1-3H3,(H,83,87)(H,86,103)(H,88,101)(H,89,107)(H,90,110)(H,91,105)(H,92,109)(H,93,104)(H,94,108)(H,95,111)(H,96,106)(H,114,115)(H4,79,80,84)(H4,81,82,85)/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-/m0/s1
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n/an/an/an/a 0.350n/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at human APJ receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced intracellular cAMP production incubated ...


J Med Chem 58: 2431-40 (2015)


Article DOI: 10.1021/jm501916k
BindingDB Entry DOI: 10.7270/Q21V5GNR
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50078007
PNG
(CHEMBL3417384)
Show SMILES CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(O)=O
Show InChI InChI=1S/C77H116N22O17/c1-4-5-18-53(73(112)99-36-15-24-61(99)72(111)95-57(75(114)115)38-46-25-27-49(28-26-46)116-43-47-16-7-6-8-17-47)92-70(109)59-22-13-34-97(59)63(102)41-86-64(103)50(19-9-10-31-78)89-68(107)56(39-48-40-83-44-87-48)94-69(108)58(42-100)96-67(106)55(37-45(2)3)93-65(104)51(20-11-32-84-76(79)80)90-71(110)60-23-14-35-98(60)74(113)54(21-12-33-85-77(81)82)91-66(105)52-29-30-62(101)88-52/h6-8,16-17,25-28,40,44-45,50-61,100H,4-5,9-15,18-24,29-39,41-43,78H2,1-3H3,(H,83,87)(H,86,103)(H,88,101)(H,89,107)(H,90,110)(H,91,105)(H,92,109)(H,93,104)(H,94,108)(H,95,111)(H,96,106)(H,114,115)(H4,79,80,84)(H4,81,82,85)/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-/m0/s1
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0.0160n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]apelin-13[Glp65,Nle75,Tyr77] from YFP epitope-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr b...


J Med Chem 58: 2431-40 (2015)


Article DOI: 10.1021/jm501916k
BindingDB Entry DOI: 10.7270/Q21V5GNR
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50078007
PNG
(CHEMBL3417384)
Show SMILES CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(O)=O
Show InChI InChI=1S/C77H116N22O17/c1-4-5-18-53(73(112)99-36-15-24-61(99)72(111)95-57(75(114)115)38-46-25-27-49(28-26-46)116-43-47-16-7-6-8-17-47)92-70(109)59-22-13-34-97(59)63(102)41-86-64(103)50(19-9-10-31-78)89-68(107)56(39-48-40-83-44-87-48)94-69(108)58(42-100)96-67(106)55(37-45(2)3)93-65(104)51(20-11-32-84-76(79)80)90-71(110)60-23-14-35-98(60)74(113)54(21-12-33-85-77(81)82)91-66(105)52-29-30-62(101)88-52/h6-8,16-17,25-28,40,44-45,50-61,100H,4-5,9-15,18-24,29-39,41-43,78H2,1-3H3,(H,83,87)(H,86,103)(H,88,101)(H,89,107)(H,90,110)(H,91,105)(H,92,109)(H,93,104)(H,94,108)(H,95,111)(H,96,106)(H,114,115)(H4,79,80,84)(H4,81,82,85)/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-/m0/s1
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n/an/an/an/a 13n/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at human APJ receptor expressed in HEK293 cells assessed as induction of beta-arrestin-2 recruitment subunit dissociation incubated ...


J Med Chem 58: 2431-40 (2015)


Article DOI: 10.1021/jm501916k
BindingDB Entry DOI: 10.7270/Q21V5GNR
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50078007
PNG
(CHEMBL3417384)
Show SMILES CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(O)=O
Show InChI InChI=1S/C77H116N22O17/c1-4-5-18-53(73(112)99-36-15-24-61(99)72(111)95-57(75(114)115)38-46-25-27-49(28-26-46)116-43-47-16-7-6-8-17-47)92-70(109)59-22-13-34-97(59)63(102)41-86-64(103)50(19-9-10-31-78)89-68(107)56(39-48-40-83-44-87-48)94-69(108)58(42-100)96-67(106)55(37-45(2)3)93-65(104)51(20-11-32-84-76(79)80)90-71(110)60-23-14-35-98(60)74(113)54(21-12-33-85-77(81)82)91-66(105)52-29-30-62(101)88-52/h6-8,16-17,25-28,40,44-45,50-61,100H,4-5,9-15,18-24,29-39,41-43,78H2,1-3H3,(H,83,87)(H,86,103)(H,88,101)(H,89,107)(H,90,110)(H,91,105)(H,92,109)(H,93,104)(H,94,108)(H,95,111)(H,96,106)(H,114,115)(H4,79,80,84)(H4,81,82,85)/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-/m0/s1
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n/an/an/an/a 1.10n/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at human APJ receptor expressed in HEK293 cells assessed as induction of Galphai1 subunit dissociation incubated for 5 mins by BRET ...


J Med Chem 58: 2431-40 (2015)


Article DOI: 10.1021/jm501916k
BindingDB Entry DOI: 10.7270/Q21V5GNR
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50078007
PNG
(CHEMBL3417384)
Show SMILES CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(O)=O
Show InChI InChI=1S/C77H116N22O17/c1-4-5-18-53(73(112)99-36-15-24-61(99)72(111)95-57(75(114)115)38-46-25-27-49(28-26-46)116-43-47-16-7-6-8-17-47)92-70(109)59-22-13-34-97(59)63(102)41-86-64(103)50(19-9-10-31-78)89-68(107)56(39-48-40-83-44-87-48)94-69(108)58(42-100)96-67(106)55(37-45(2)3)93-65(104)51(20-11-32-84-76(79)80)90-71(110)60-23-14-35-98(60)74(113)54(21-12-33-85-77(81)82)91-66(105)52-29-30-62(101)88-52/h6-8,16-17,25-28,40,44-45,50-61,100H,4-5,9-15,18-24,29-39,41-43,78H2,1-3H3,(H,83,87)(H,86,103)(H,88,101)(H,89,107)(H,90,110)(H,91,105)(H,92,109)(H,93,104)(H,94,108)(H,95,111)(H,96,106)(H,114,115)(H4,79,80,84)(H4,81,82,85)/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-/m0/s1
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n/an/an/an/a 7.40n/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at human APJ receptor expressed in HEK293 cells assessed as induction of beta-arrestin-1 recruitment subunit dissociation incubated ...


J Med Chem 58: 2431-40 (2015)


Article DOI: 10.1021/jm501916k
BindingDB Entry DOI: 10.7270/Q21V5GNR
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50078007
PNG
(CHEMBL3417384)
Show SMILES CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(O)=O
Show InChI InChI=1S/C77H116N22O17/c1-4-5-18-53(73(112)99-36-15-24-61(99)72(111)95-57(75(114)115)38-46-25-27-49(28-26-46)116-43-47-16-7-6-8-17-47)92-70(109)59-22-13-34-97(59)63(102)41-86-64(103)50(19-9-10-31-78)89-68(107)56(39-48-40-83-44-87-48)94-69(108)58(42-100)96-67(106)55(37-45(2)3)93-65(104)51(20-11-32-84-76(79)80)90-71(110)60-23-14-35-98(60)74(113)54(21-12-33-85-77(81)82)91-66(105)52-29-30-62(101)88-52/h6-8,16-17,25-28,40,44-45,50-61,100H,4-5,9-15,18-24,29-39,41-43,78H2,1-3H3,(H,83,87)(H,86,103)(H,88,101)(H,89,107)(H,90,110)(H,91,105)(H,92,109)(H,93,104)(H,94,108)(H,95,111)(H,96,106)(H,114,115)(H4,79,80,84)(H4,81,82,85)/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-/m0/s1
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n/an/an/an/a 1.40n/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at human APJ receptor expressed in HEK293 cells assessed as induction of GalphaoA subunit dissociation incubated for 5 mins by BRET ...


J Med Chem 58: 2431-40 (2015)


Article DOI: 10.1021/jm501916k
BindingDB Entry DOI: 10.7270/Q21V5GNR
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50078007
PNG
(CHEMBL3417384)
Show SMILES CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(O)=O
Show InChI InChI=1S/C77H116N22O17/c1-4-5-18-53(73(112)99-36-15-24-61(99)72(111)95-57(75(114)115)38-46-25-27-49(28-26-46)116-43-47-16-7-6-8-17-47)92-70(109)59-22-13-34-97(59)63(102)41-86-64(103)50(19-9-10-31-78)89-68(107)56(39-48-40-83-44-87-48)94-69(108)58(42-100)96-67(106)55(37-45(2)3)93-65(104)51(20-11-32-84-76(79)80)90-71(110)60-23-14-35-98(60)74(113)54(21-12-33-85-77(81)82)91-66(105)52-29-30-62(101)88-52/h6-8,16-17,25-28,40,44-45,50-61,100H,4-5,9-15,18-24,29-39,41-43,78H2,1-3H3,(H,83,87)(H,86,103)(H,88,101)(H,89,107)(H,90,110)(H,91,105)(H,92,109)(H,93,104)(H,94,108)(H,95,111)(H,96,106)(H,114,115)(H4,79,80,84)(H4,81,82,85)/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-/m0/s1
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n/an/a 0.0200n/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]apelin-13[Glp65,Nle75,Tyr77] from YFP epitope-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr b...


J Med Chem 58: 2431-40 (2015)


Article DOI: 10.1021/jm501916k
BindingDB Entry DOI: 10.7270/Q21V5GNR
More data for this
Ligand-Target Pair