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BDBM50172382 CHEMBL3810194

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(C)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=XRCJWJTZFREDLU-WWVNOFJKSA-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 = 50172382   
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)
BDBM50172382
PNG
(CHEMBL3810194)
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(C)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/C72H117N23O17S2/c1-38(2)34-47(88-64(106)51-21-13-30-93(51)66(108)46(26-33-114-6)87-63(105)50(37-113)91-58(100)43(19-11-28-80-71(75)76)84-57(99)42(18-10-27-79-70(73)74)85-59(101)45-24-25-54(97)83-45)61(103)82-40(5)56(98)90-49(36-96)62(104)86-44(20-12-29-81-72(77)78)60(102)92-55(39(3)4)68(110)94-31-14-22-52(94)65(107)89-48(35-41-16-8-7-9-17-41)67(109)95-32-15-23-53(95)69(111)112/h7-9,16-17,38-40,42-53,55,96,113H,10-15,18-37H2,1-6H3,(H,82,103)(H,83,97)(H,84,99)(H,85,101)(H,86,104)(H,87,105)(H,88,106)(H,89,107)(H,90,98)(H,91,100)(H,92,102)(H,111,112)(H4,73,74,79)(H4,75,76,80)(H4,77,78,81)/t40-,42-,43-,44?,45?,46-,47-,48-,49-,50?,51-,52-,53-,55-/m0/s1
PDB

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KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 1.73E+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)
BDBM50172382
PNG
(CHEMBL3810194)
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(C)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/C72H117N23O17S2/c1-38(2)34-47(88-64(106)51-21-13-30-93(51)66(108)46(26-33-114-6)87-63(105)50(37-113)91-58(100)43(19-11-28-80-71(75)76)84-57(99)42(18-10-27-79-70(73)74)85-59(101)45-24-25-54(97)83-45)61(103)82-40(5)56(98)90-49(36-96)62(104)86-44(20-12-29-81-72(77)78)60(102)92-55(39(3)4)68(110)94-31-14-22-52(94)65(107)89-48(35-41-16-8-7-9-17-41)67(109)95-32-15-23-53(95)69(111)112/h7-9,16-17,38-40,42-53,55,96,113H,10-15,18-37H2,1-6H3,(H,82,103)(H,83,97)(H,84,99)(H,85,101)(H,86,104)(H,87,105)(H,88,106)(H,89,107)(H,90,98)(H,91,100)(H,92,102)(H,111,112)(H4,73,74,79)(H4,75,76,80)(H4,77,78,81)/t40-,42-,43-,44?,45?,46-,47-,48-,49-,50?,51-,52-,53-,55-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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GoogleScholar
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PC cid
PC sid
UniChem

Similars

Article
PubMed
35n/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)
BDBM50172382
PNG
(CHEMBL3810194)
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(C)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/C72H117N23O17S2/c1-38(2)34-47(88-64(106)51-21-13-30-93(51)66(108)46(26-33-114-6)87-63(105)50(37-113)91-58(100)43(19-11-28-80-71(75)76)84-57(99)42(18-10-27-79-70(73)74)85-59(101)45-24-25-54(97)83-45)61(103)82-40(5)56(98)90-49(36-96)62(104)86-44(20-12-29-81-72(77)78)60(102)92-55(39(3)4)68(110)94-31-14-22-52(94)65(107)89-48(35-41-16-8-7-9-17-41)67(109)95-32-15-23-53(95)69(111)112/h7-9,16-17,38-40,42-53,55,96,113H,10-15,18-37H2,1-6H3,(H,82,103)(H,83,97)(H,84,99)(H,85,101)(H,86,104)(H,87,105)(H,88,106)(H,89,107)(H,90,98)(H,91,100)(H,92,102)(H,111,112)(H4,73,74,79)(H4,75,76,80)(H4,77,78,81)/t40-,42-,43-,44?,45?,46-,47-,48-,49-,50?,51-,52-,53-,55-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 22n/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