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BDBM50078006 CHEMBL3417385

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(cc1)C(=O)c1ccccc1)C(O)=O

InChI Key: InChIKey=YIASTNCJNBIHGL-DUUIKECUSA-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 = 50078006   
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)
BDBM50078006
PNG
(CHEMBL3417385)
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(cc1)C(=O)c1ccccc1)C(O)=O
Show InChI InChI=1S/C77H114N22O17/c1-4-5-18-52(73(113)99-36-15-24-60(99)72(112)95-56(75(115)116)38-45-25-27-47(28-26-45)63(103)46-16-7-6-8-17-46)92-70(110)58-22-13-34-97(58)62(102)41-86-64(104)49(19-9-10-31-78)89-68(108)55(39-48-40-83-43-87-48)94-69(109)57(42-100)96-67(107)54(37-44(2)3)93-65(105)50(20-11-32-84-76(79)80)90-71(111)59-23-14-35-98(59)74(114)53(21-12-33-85-77(81)82)91-66(106)51-29-30-61(101)88-51/h6-8,16-17,25-28,40,43-44,49-60,100H,4-5,9-15,18-24,29-39,41-42,78H2,1-3H3,(H,83,87)(H,86,104)(H,88,101)(H,89,108)(H,90,111)(H,91,106)(H,92,110)(H,93,105)(H,94,109)(H,95,112)(H,96,107)(H,115,116)(H4,79,80,84)(H4,81,82,85)/t49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1
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Article
PubMed
0.380n/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)
BDBM50078006
PNG
(CHEMBL3417385)
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(cc1)C(=O)c1ccccc1)C(O)=O
Show InChI InChI=1S/C77H114N22O17/c1-4-5-18-52(73(113)99-36-15-24-60(99)72(112)95-56(75(115)116)38-45-25-27-47(28-26-45)63(103)46-16-7-6-8-17-46)92-70(110)58-22-13-34-97(58)62(102)41-86-64(104)49(19-9-10-31-78)89-68(108)55(39-48-40-83-43-87-48)94-69(109)57(42-100)96-67(107)54(37-44(2)3)93-65(105)50(20-11-32-84-76(79)80)90-71(111)59-23-14-35-98(59)74(114)53(21-12-33-85-77(81)82)91-66(106)51-29-30-61(101)88-51/h6-8,16-17,25-28,40,43-44,49-60,100H,4-5,9-15,18-24,29-39,41-42,78H2,1-3H3,(H,83,87)(H,86,104)(H,88,101)(H,89,108)(H,90,111)(H,91,106)(H,92,110)(H,93,105)(H,94,109)(H,95,112)(H,96,107)(H,115,116)(H4,79,80,84)(H4,81,82,85)/t49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1
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Article
PubMed
n/an/an/an/a 0.910n/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)
BDBM50078006
PNG
(CHEMBL3417385)
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(cc1)C(=O)c1ccccc1)C(O)=O
Show InChI InChI=1S/C77H114N22O17/c1-4-5-18-52(73(113)99-36-15-24-60(99)72(112)95-56(75(115)116)38-45-25-27-47(28-26-45)63(103)46-16-7-6-8-17-46)92-70(110)58-22-13-34-97(58)62(102)41-86-64(104)49(19-9-10-31-78)89-68(108)55(39-48-40-83-43-87-48)94-69(109)57(42-100)96-67(107)54(37-44(2)3)93-65(105)50(20-11-32-84-76(79)80)90-71(111)59-23-14-35-98(59)74(114)53(21-12-33-85-77(81)82)91-66(106)51-29-30-61(101)88-51/h6-8,16-17,25-28,40,43-44,49-60,100H,4-5,9-15,18-24,29-39,41-42,78H2,1-3H3,(H,83,87)(H,86,104)(H,88,101)(H,89,108)(H,90,111)(H,91,106)(H,92,110)(H,93,105)(H,94,109)(H,95,112)(H,96,107)(H,115,116)(H4,79,80,84)(H4,81,82,85)/t49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1
PDB

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UniChem

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Article
PubMed
n/an/a 0.480n/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)
BDBM50078006
PNG
(CHEMBL3417385)
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(cc1)C(=O)c1ccccc1)C(O)=O
Show InChI InChI=1S/C77H114N22O17/c1-4-5-18-52(73(113)99-36-15-24-60(99)72(112)95-56(75(115)116)38-45-25-27-47(28-26-45)63(103)46-16-7-6-8-17-46)92-70(110)58-22-13-34-97(58)62(102)41-86-64(104)49(19-9-10-31-78)89-68(108)55(39-48-40-83-43-87-48)94-69(109)57(42-100)96-67(107)54(37-44(2)3)93-65(105)50(20-11-32-84-76(79)80)90-71(111)59-23-14-35-98(59)74(114)53(21-12-33-85-77(81)82)91-66(106)51-29-30-61(101)88-51/h6-8,16-17,25-28,40,43-44,49-60,100H,4-5,9-15,18-24,29-39,41-42,78H2,1-3H3,(H,83,87)(H,86,104)(H,88,101)(H,89,108)(H,90,111)(H,91,106)(H,92,110)(H,93,105)(H,94,109)(H,95,112)(H,96,107)(H,115,116)(H4,79,80,84)(H4,81,82,85)/t49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1
PDB

Reactome pathway
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UniProtKB/SwissProt

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UniChem

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Article
PubMed
n/an/an/an/a 0.0400n/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