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BDBM50172386 CHEMBL3808818

SMILES: CSCCC(NC(=O)C(CS)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCC(=O)N1)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(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O

InChI Key: InChIKey=UFZYOOUJOLWJAT-CUNAAXBTSA-N

Data: 1 KI  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 3 hits for monomerid = 50172386   
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)
BDBM50172386
PNG
(CHEMBL3808818)
Show SMILES CSCCC(NC(=O)C(CS)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCC(=O)N1)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(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C73H115N25O17S2/c1-39(2)32-48(92-65(109)54-20-12-29-97(54)68(112)47(24-31-117-4)90-64(108)52(37-116)95-59(103)45(18-10-27-83-73(78)79)87-58(102)44(17-9-26-82-72(76)77)88-60(104)46-22-23-56(100)86-46)61(105)91-49(34-42-35-80-38-84-42)62(106)94-51(36-99)63(107)89-43(16-8-25-81-71(74)75)57(101)85-40(3)67(111)96-28-11-19-53(96)66(110)93-50(33-41-14-6-5-7-15-41)69(113)98-30-13-21-55(98)70(114)115/h5-7,14-15,35,38-40,43-55,99,116H,8-13,16-34,36-37H2,1-4H3,(H,80,84)(H,85,101)(H,86,100)(H,87,102)(H,88,104)(H,89,107)(H,90,108)(H,91,105)(H,92,109)(H,93,110)(H,94,106)(H,95,103)(H,114,115)(H4,74,75,81)(H4,76,77,82)(H4,78,79,83)/t40-,43-,44-,45-,46?,47-,48-,49-,50-,51-,52?,53-,54-,55-/m0/s1
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Article
PubMed
n/an/an/an/a 1.25E+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
Apelin receptor


(Homo sapiens)
BDBM50172386
PNG
(CHEMBL3808818)
Show SMILES CSCCC(NC(=O)C(CS)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCC(=O)N1)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(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C73H115N25O17S2/c1-39(2)32-48(92-65(109)54-20-12-29-97(54)68(112)47(24-31-117-4)90-64(108)52(37-116)95-59(103)45(18-10-27-83-73(78)79)87-58(102)44(17-9-26-82-72(76)77)88-60(104)46-22-23-56(100)86-46)61(105)91-49(34-42-35-80-38-84-42)62(106)94-51(36-99)63(107)89-43(16-8-25-81-71(74)75)57(101)85-40(3)67(111)96-28-11-19-53(96)66(110)93-50(33-41-14-6-5-7-15-41)69(113)98-30-13-21-55(98)70(114)115/h5-7,14-15,35,38-40,43-55,99,116H,8-13,16-34,36-37H2,1-4H3,(H,80,84)(H,85,101)(H,86,100)(H,87,102)(H,88,104)(H,89,107)(H,90,108)(H,91,105)(H,92,109)(H,93,110)(H,94,106)(H,95,103)(H,114,115)(H4,74,75,81)(H4,76,77,82)(H4,78,79,83)/t40-,43-,44-,45-,46?,47-,48-,49-,50-,51-,52?,53-,54-,55-/m0/s1
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PC sid
UniChem

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Article
PubMed
n/an/an/an/a 24n/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)
BDBM50172386
PNG
(CHEMBL3808818)
Show SMILES CSCCC(NC(=O)C(CS)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C1CCC(=O)N1)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(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C73H115N25O17S2/c1-39(2)32-48(92-65(109)54-20-12-29-97(54)68(112)47(24-31-117-4)90-64(108)52(37-116)95-59(103)45(18-10-27-83-73(78)79)87-58(102)44(17-9-26-82-72(76)77)88-60(104)46-22-23-56(100)86-46)61(105)91-49(34-42-35-80-38-84-42)62(106)94-51(36-99)63(107)89-43(16-8-25-81-71(74)75)57(101)85-40(3)67(111)96-28-11-19-53(96)66(110)93-50(33-41-14-6-5-7-15-41)69(113)98-30-13-21-55(98)70(114)115/h5-7,14-15,35,38-40,43-55,99,116H,8-13,16-34,36-37H2,1-4H3,(H,80,84)(H,85,101)(H,86,100)(H,87,102)(H,88,104)(H,89,107)(H,90,108)(H,91,105)(H,92,109)(H,93,110)(H,94,106)(H,95,103)(H,114,115)(H4,74,75,81)(H4,76,77,82)(H4,78,79,83)/t40-,43-,44-,45-,46?,47-,48-,49-,50-,51-,52?,53-,54-,55-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
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 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