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BDBM50078002 CHEMBL3417389

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@@](C)(Cc1ccccc1)C(O)=O

InChI Key: InChIKey=KQAXOWLELWLFHX-SVYNBKJKSA-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 = 50078002   
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)
BDBM50078002
PNG
(CHEMBL3417389)
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@@](C)(Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C71H112N22O16/c1-5-6-19-47(66(106)93-33-16-25-54(93)65(105)90-71(4,68(108)109)36-42-17-8-7-9-18-42)86-63(103)52-23-14-31-91(52)56(96)38-80-57(97)44(20-10-11-28-72)83-61(101)50(35-43-37-77-40-81-43)88-62(102)51(39-94)89-60(100)49(34-41(2)3)87-58(98)45(21-12-29-78-69(73)74)84-64(104)53-24-15-32-92(53)67(107)48(22-13-30-79-70(75)76)85-59(99)46-26-27-55(95)82-46/h7-9,17-18,37,40-41,44-54,94H,5-6,10-16,19-36,38-39,72H2,1-4H3,(H,77,81)(H,80,97)(H,82,95)(H,83,101)(H,84,104)(H,85,99)(H,86,103)(H,87,98)(H,88,102)(H,89,100)(H,90,105)(H,108,109)(H4,73,74,78)(H4,75,76,79)/t44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,71-/m0/s1
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Similars

Article
PubMed
0.340n/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)
BDBM50078002
PNG
(CHEMBL3417389)
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@@](C)(Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C71H112N22O16/c1-5-6-19-47(66(106)93-33-16-25-54(93)65(105)90-71(4,68(108)109)36-42-17-8-7-9-18-42)86-63(103)52-23-14-31-91(52)56(96)38-80-57(97)44(20-10-11-28-72)83-61(101)50(35-43-37-77-40-81-43)88-62(102)51(39-94)89-60(100)49(34-41(2)3)87-58(98)45(21-12-29-78-69(73)74)84-64(104)53-24-15-32-92(53)67(107)48(22-13-30-79-70(75)76)85-59(99)46-26-27-55(95)82-46/h7-9,17-18,37,40-41,44-54,94H,5-6,10-16,19-36,38-39,72H2,1-4H3,(H,77,81)(H,80,97)(H,82,95)(H,83,101)(H,84,104)(H,85,99)(H,86,103)(H,87,98)(H,88,102)(H,89,100)(H,90,105)(H,108,109)(H4,73,74,78)(H4,75,76,79)/t44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,71-/m0/s1
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Article
PubMed
n/an/an/an/a 2.70n/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)
BDBM50078002
PNG
(CHEMBL3417389)
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@@](C)(Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C71H112N22O16/c1-5-6-19-47(66(106)93-33-16-25-54(93)65(105)90-71(4,68(108)109)36-42-17-8-7-9-18-42)86-63(103)52-23-14-31-91(52)56(96)38-80-57(97)44(20-10-11-28-72)83-61(101)50(35-43-37-77-40-81-43)88-62(102)51(39-94)89-60(100)49(34-41(2)3)87-58(98)45(21-12-29-78-69(73)74)84-64(104)53-24-15-32-92(53)67(107)48(22-13-30-79-70(75)76)85-59(99)46-26-27-55(95)82-46/h7-9,17-18,37,40-41,44-54,94H,5-6,10-16,19-36,38-39,72H2,1-4H3,(H,77,81)(H,80,97)(H,82,95)(H,83,101)(H,84,104)(H,85,99)(H,86,103)(H,87,98)(H,88,102)(H,89,100)(H,90,105)(H,108,109)(H4,73,74,78)(H4,75,76,79)/t44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,71-/m0/s1
PDB

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UniChem

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Article
PubMed
n/an/a 0.430n/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)
BDBM50078002
PNG
(CHEMBL3417389)
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@@](C)(Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C71H112N22O16/c1-5-6-19-47(66(106)93-33-16-25-54(93)65(105)90-71(4,68(108)109)36-42-17-8-7-9-18-42)86-63(103)52-23-14-31-91(52)56(96)38-80-57(97)44(20-10-11-28-72)83-61(101)50(35-43-37-77-40-81-43)88-62(102)51(39-94)89-60(100)49(34-41(2)3)87-58(98)45(21-12-29-78-69(73)74)84-64(104)53-24-15-32-92(53)67(107)48(22-13-30-79-70(75)76)85-59(99)46-26-27-55(95)82-46/h7-9,17-18,37,40-41,44-54,94H,5-6,10-16,19-36,38-39,72H2,1-4H3,(H,77,81)(H,80,97)(H,82,95)(H,83,101)(H,84,104)(H,85,99)(H,86,103)(H,87,98)(H,88,102)(H,89,100)(H,90,105)(H,108,109)(H4,73,74,78)(H4,75,76,79)/t44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,71-/m0/s1
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UniChem

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Article
PubMed
n/an/an/an/a 0.0700n/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