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BDBM50172389 CHEMBL3808449

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)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(N)=O

InChI Key: InChIKey=YIKBQGZCBHTGCE-MJAZBORCSA-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 = 50172389   
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)
BDBM50172389
PNG
(CHEMBL3808449)
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)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(N)=O
Show InChI InChI=1S/C75H120N26O16S2/c1-40(2)33-49(94-68(113)55-21-13-30-100(55)70(115)48(25-32-119-5)92-67(112)53(38-118)97-61(106)45(18-10-27-85-74(79)80)89-60(105)44(17-9-26-84-73(77)78)90-62(107)47-23-24-57(103)88-47)64(109)93-50(35-43-36-83-39-87-43)65(110)96-52(37-102)66(111)91-46(19-11-28-86-75(81)82)63(108)98-58(41(3)4)72(117)101-31-14-22-56(101)69(114)95-51(34-42-15-7-6-8-16-42)71(116)99-29-12-20-54(99)59(76)104/h6-8,15-16,36,39-41,44-56,58,102,118H,9-14,17-35,37-38H2,1-5H3,(H2,76,104)(H,83,87)(H,88,103)(H,89,105)(H,90,107)(H,91,111)(H,92,112)(H,93,109)(H,94,113)(H,95,114)(H,96,110)(H,97,106)(H,98,108)(H4,77,78,84)(H4,79,80,85)(H4,81,82,86)/t44-,45-,46?,47?,48-,49-,50-,51-,52-,53?,54-,55-,56-,58-/m0/s1
PDB

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KEGG

UniProtKB/SwissProt

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GoogleScholar
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PC cid
PC sid
UniChem

Similars

Article
PubMed
22n/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)
BDBM50172389
PNG
(CHEMBL3808449)
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)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(N)=O
Show InChI InChI=1S/C75H120N26O16S2/c1-40(2)33-49(94-68(113)55-21-13-30-100(55)70(115)48(25-32-119-5)92-67(112)53(38-118)97-61(106)45(18-10-27-85-74(79)80)89-60(105)44(17-9-26-84-73(77)78)90-62(107)47-23-24-57(103)88-47)64(109)93-50(35-43-36-83-39-87-43)65(110)96-52(37-102)66(111)91-46(19-11-28-86-75(81)82)63(108)98-58(41(3)4)72(117)101-31-14-22-56(101)69(114)95-51(34-42-15-7-6-8-16-42)71(116)99-29-12-20-54(99)59(76)104/h6-8,15-16,36,39-41,44-56,58,102,118H,9-14,17-35,37-38H2,1-5H3,(H2,76,104)(H,83,87)(H,88,103)(H,89,105)(H,90,107)(H,91,111)(H,92,112)(H,93,109)(H,94,113)(H,95,114)(H,96,110)(H,97,106)(H,98,108)(H4,77,78,84)(H4,79,80,85)(H4,81,82,86)/t44-,45-,46?,47?,48-,49-,50-,51-,52-,53?,54-,55-,56-,58-/m0/s1
PDB

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UniProtKB/SwissProt

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GoogleScholar
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 20n/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)
BDBM50172389
PNG
(CHEMBL3808449)
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)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(N)=O
Show InChI InChI=1S/C75H120N26O16S2/c1-40(2)33-49(94-68(113)55-21-13-30-100(55)70(115)48(25-32-119-5)92-67(112)53(38-118)97-61(106)45(18-10-27-85-74(79)80)89-60(105)44(17-9-26-84-73(77)78)90-62(107)47-23-24-57(103)88-47)64(109)93-50(35-43-36-83-39-87-43)65(110)96-52(37-102)66(111)91-46(19-11-28-86-75(81)82)63(108)98-58(41(3)4)72(117)101-31-14-22-56(101)69(114)95-51(34-42-15-7-6-8-16-42)71(116)99-29-12-20-54(99)59(76)104/h6-8,15-16,36,39-41,44-56,58,102,118H,9-14,17-35,37-38H2,1-5H3,(H2,76,104)(H,83,87)(H,88,103)(H,89,105)(H,90,107)(H,91,111)(H,92,112)(H,93,109)(H,94,113)(H,95,114)(H,96,110)(H,97,106)(H,98,108)(H4,77,78,84)(H4,79,80,85)(H4,81,82,86)/t44-,45-,46?,47?,48-,49-,50-,51-,52-,53?,54-,55-,56-,58-/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 1.42E+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