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BDBM50172365 CHEMBL3809035

SMILES: CSCCC(NC(=O)C(N)CS)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O

InChI Key: InChIKey=XXKPNJFJXZBRMX-YVZXYUJUSA-N

Data: 1 KI  3 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 = 50172365   
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)
BDBM50172365
PNG
(CHEMBL3809035)
Show SMILES CSCCC(NC(=O)C(N)CS)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C58H90N16O13S2/c1-32(2)25-39(68-52(81)43-16-10-21-72(43)54(83)38(19-24-89-5)66-47(76)36(59)30-88)49(78)67-40(27-35-28-62-31-64-35)50(79)70-42(29-75)51(80)65-37(15-9-20-63-58(60)61)48(77)71-46(33(3)4)56(85)73-22-11-17-44(73)53(82)69-41(26-34-13-7-6-8-14-34)55(84)74-23-12-18-45(74)57(86)87/h6-8,13-14,28,31-33,36-46,75,88H,9-12,15-27,29-30,59H2,1-5H3,(H,62,64)(H,65,80)(H,66,76)(H,67,78)(H,68,81)(H,69,82)(H,70,79)(H,71,77)(H,86,87)(H4,60,61,63)/t36?,37?,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
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Article
PubMed
14n/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 expressed in HEK-293 cells after 1 hr by gamma counting metho...


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172365
PNG
(CHEMBL3809035)
Show SMILES CSCCC(NC(=O)C(N)CS)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C58H90N16O13S2/c1-32(2)25-39(68-52(81)43-16-10-21-72(43)54(83)38(19-24-89-5)66-47(76)36(59)30-88)49(78)67-40(27-35-28-62-31-64-35)50(79)70-42(29-75)51(80)65-37(15-9-20-63-58(60)61)48(77)71-46(33(3)4)56(85)73-22-11-17-44(73)53(82)69-41(26-34-13-7-6-8-14-34)55(84)74-23-12-18-45(74)57(86)87/h6-8,13-14,28,31-33,36-46,75,88H,9-12,15-27,29-30,59H2,1-5H3,(H,62,64)(H,65,80)(H,66,76)(H,67,78)(H,68,81)(H,69,82)(H,70,79)(H,71,77)(H,86,87)(H4,60,61,63)/t36?,37?,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
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n/an/an/an/a 476n/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Induction of HA-tagged human APJ receptor internalization expressed in HEK-293 cells after 30 mins by ELISA


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172365
PNG
(CHEMBL3809035)
Show SMILES CSCCC(NC(=O)C(N)CS)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C58H90N16O13S2/c1-32(2)25-39(68-52(81)43-16-10-21-72(43)54(83)38(19-24-89-5)66-47(76)36(59)30-88)49(78)67-40(27-35-28-62-31-64-35)50(79)70-42(29-75)51(80)65-37(15-9-20-63-58(60)61)48(77)71-46(33(3)4)56(85)73-22-11-17-44(73)53(82)69-41(26-34-13-7-6-8-14-34)55(84)74-23-12-18-45(74)57(86)87/h6-8,13-14,28,31-33,36-46,75,88H,9-12,15-27,29-30,59H2,1-5H3,(H,62,64)(H,65,80)(H,66,76)(H,67,78)(H,68,81)(H,69,82)(H,70,79)(H,71,77)(H,86,87)(H4,60,61,63)/t36?,37?,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
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Article
PubMed
n/an/an/an/a 15n/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at human APJ receptor expressed in HEK-293 cells assessed as dissociation of G-alpha-i1 protein after 5 mins by BRET assay


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172365
PNG
(CHEMBL3809035)
Show SMILES CSCCC(NC(=O)C(N)CS)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(CCCNC(N)=N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C58H90N16O13S2/c1-32(2)25-39(68-52(81)43-16-10-21-72(43)54(83)38(19-24-89-5)66-47(76)36(59)30-88)49(78)67-40(27-35-28-62-31-64-35)50(79)70-42(29-75)51(80)65-37(15-9-20-63-58(60)61)48(77)71-46(33(3)4)56(85)73-22-11-17-44(73)53(82)69-41(26-34-13-7-6-8-14-34)55(84)74-23-12-18-45(74)57(86)87/h6-8,13-14,28,31-33,36-46,75,88H,9-12,15-27,29-30,59H2,1-5H3,(H,62,64)(H,65,80)(H,66,76)(H,67,78)(H,68,81)(H,69,82)(H,70,79)(H,71,77)(H,86,87)(H4,60,61,63)/t36?,37?,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
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Article
PubMed
n/an/an/an/a 1.06E+3n/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at human APJ receptor expressed in HEK-293 cells assessed as beta-arrestin2 recruitment after 30 mins by BRET assay


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair