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BDBM50078005 CHEMBL3417386

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](C\C=C\c1ccccc1)C(O)=O

InChI Key: InChIKey=BTJKTFFTDMMWKG-WBKVLSSRSA-N

Data: 1 KI  1 IC50  2 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 4 hits for monomerid = 50078005   
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)
BDBM50078005
PNG
(CHEMBL3417386)
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](C\C=C\c1ccccc1)C(O)=O
Show InChI InChI=1S/C72H112N22O16/c1-4-5-20-48(68(107)94-35-16-27-56(94)67(106)88-50(70(109)110)22-11-19-43-17-7-6-8-18-43)87-65(104)54-25-14-33-92(54)58(97)39-81-59(98)45(21-9-10-30-73)84-63(102)52(37-44-38-78-41-82-44)90-64(103)53(40-95)91-62(101)51(36-42(2)3)89-60(99)46(23-12-31-79-71(74)75)85-66(105)55-26-15-34-93(55)69(108)49(24-13-32-80-72(76)77)86-61(100)47-28-29-57(96)83-47/h6-8,11,17-19,38,41-42,45-56,95H,4-5,9-10,12-16,20-37,39-40,73H2,1-3H3,(H,78,82)(H,81,98)(H,83,96)(H,84,102)(H,85,105)(H,86,100)(H,87,104)(H,88,106)(H,89,99)(H,90,103)(H,91,101)(H,109,110)(H4,74,75,79)(H4,76,77,80)/b19-11+/t45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m0/s1
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Article
PubMed
1.20n/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)
BDBM50078005
PNG
(CHEMBL3417386)
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](C\C=C\c1ccccc1)C(O)=O
Show InChI InChI=1S/C72H112N22O16/c1-4-5-20-48(68(107)94-35-16-27-56(94)67(106)88-50(70(109)110)22-11-19-43-17-7-6-8-18-43)87-65(104)54-25-14-33-92(54)58(97)39-81-59(98)45(21-9-10-30-73)84-63(102)52(37-44-38-78-41-82-44)90-64(103)53(40-95)91-62(101)51(36-42(2)3)89-60(99)46(23-12-31-79-71(74)75)85-66(105)55-26-15-34-93(55)69(108)49(24-13-32-80-72(76)77)86-61(100)47-28-29-57(96)83-47/h6-8,11,17-19,38,41-42,45-56,95H,4-5,9-10,12-16,20-37,39-40,73H2,1-3H3,(H,78,82)(H,81,98)(H,83,96)(H,84,102)(H,85,105)(H,86,100)(H,87,104)(H,88,106)(H,89,99)(H,90,103)(H,91,101)(H,109,110)(H4,74,75,79)(H4,76,77,80)/b19-11+/t45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m0/s1
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Article
PubMed
n/an/an/an/a 3.40n/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 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)
BDBM50078005
PNG
(CHEMBL3417386)
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](C\C=C\c1ccccc1)C(O)=O
Show InChI InChI=1S/C72H112N22O16/c1-4-5-20-48(68(107)94-35-16-27-56(94)67(106)88-50(70(109)110)22-11-19-43-17-7-6-8-18-43)87-65(104)54-25-14-33-92(54)58(97)39-81-59(98)45(21-9-10-30-73)84-63(102)52(37-44-38-78-41-82-44)90-64(103)53(40-95)91-62(101)51(36-42(2)3)89-60(99)46(23-12-31-79-71(74)75)85-66(105)55-26-15-34-93(55)69(108)49(24-13-32-80-72(76)77)86-61(100)47-28-29-57(96)83-47/h6-8,11,17-19,38,41-42,45-56,95H,4-5,9-10,12-16,20-37,39-40,73H2,1-3H3,(H,78,82)(H,81,98)(H,83,96)(H,84,102)(H,85,105)(H,86,100)(H,87,104)(H,88,106)(H,89,99)(H,90,103)(H,91,101)(H,109,110)(H4,74,75,79)(H4,76,77,80)/b19-11+/t45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m0/s1
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Article
PubMed
n/an/a 1.5n/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)
BDBM50078005
PNG
(CHEMBL3417386)
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](C\C=C\c1ccccc1)C(O)=O
Show InChI InChI=1S/C72H112N22O16/c1-4-5-20-48(68(107)94-35-16-27-56(94)67(106)88-50(70(109)110)22-11-19-43-17-7-6-8-18-43)87-65(104)54-25-14-33-92(54)58(97)39-81-59(98)45(21-9-10-30-73)84-63(102)52(37-44-38-78-41-82-44)90-64(103)53(40-95)91-62(101)51(36-42(2)3)89-60(99)46(23-12-31-79-71(74)75)85-66(105)55-26-15-34-93(55)69(108)49(24-13-32-80-72(76)77)86-61(100)47-28-29-57(96)83-47/h6-8,11,17-19,38,41-42,45-56,95H,4-5,9-10,12-16,20-37,39-40,73H2,1-3H3,(H,78,82)(H,81,98)(H,83,96)(H,84,102)(H,85,105)(H,86,100)(H,87,104)(H,88,106)(H,89,99)(H,90,103)(H,91,101)(H,109,110)(H4,74,75,79)(H4,76,77,80)/b19-11+/t45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m0/s1
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Article
PubMed
n/an/an/an/a 0.630n/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