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BDBM50172377 CHEMBL3809538

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)NC(C)C(=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=HHAOPSYREUUNFM-ATZSEEESSA-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 = 50172377   
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)
BDBM50172377
PNG
(CHEMBL3809538)
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)NC(C)C(=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/C73H117N25O17S2/c1-38(2)31-48(91-57(101)40(5)85-58(102)47(24-30-117-6)90-66(110)52(36-116)95-60(104)44(18-11-26-82-72(76)77)87-59(103)43(17-10-25-81-71(74)75)88-61(105)46-22-23-55(100)86-46)63(107)92-49(33-42-34-80-37-84-42)64(108)94-51(35-99)65(109)89-45(19-12-27-83-73(78)79)62(106)96-56(39(3)4)69(113)97-28-13-20-53(97)67(111)93-50(32-41-15-8-7-9-16-41)68(112)98-29-14-21-54(98)70(114)115/h7-9,15-16,34,37-40,43-54,56,99,116H,10-14,17-33,35-36H2,1-6H3,(H,80,84)(H,85,102)(H,86,100)(H,87,103)(H,88,105)(H,89,109)(H,90,110)(H,91,101)(H,92,107)(H,93,111)(H,94,108)(H,95,104)(H,96,106)(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-,56-/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
4n/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)
BDBM50172377
PNG
(CHEMBL3809538)
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)NC(C)C(=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/C73H117N25O17S2/c1-38(2)31-48(91-57(101)40(5)85-58(102)47(24-30-117-6)90-66(110)52(36-116)95-60(104)44(18-11-26-82-72(76)77)87-59(103)43(17-10-25-81-71(74)75)88-61(105)46-22-23-55(100)86-46)63(107)92-49(33-42-34-80-37-84-42)64(108)94-51(35-99)65(109)89-45(19-12-27-83-73(78)79)62(106)96-56(39(3)4)69(113)97-28-13-20-53(97)67(111)93-50(32-41-15-8-7-9-16-41)68(112)98-29-14-21-54(98)70(114)115/h7-9,15-16,34,37-40,43-54,56,99,116H,10-14,17-33,35-36H2,1-6H3,(H,80,84)(H,85,102)(H,86,100)(H,87,103)(H,88,105)(H,89,109)(H,90,110)(H,91,101)(H,92,107)(H,93,111)(H,94,108)(H,95,104)(H,96,106)(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-,56-/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 326n/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)
BDBM50172377
PNG
(CHEMBL3809538)
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)NC(C)C(=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/C73H117N25O17S2/c1-38(2)31-48(91-57(101)40(5)85-58(102)47(24-30-117-6)90-66(110)52(36-116)95-60(104)44(18-11-26-82-72(76)77)87-59(103)43(17-10-25-81-71(74)75)88-61(105)46-22-23-55(100)86-46)63(107)92-49(33-42-34-80-37-84-42)64(108)94-51(35-99)65(109)89-45(19-12-27-83-73(78)79)62(106)96-56(39(3)4)69(113)97-28-13-20-53(97)67(111)93-50(32-41-15-8-7-9-16-41)68(112)98-29-14-21-54(98)70(114)115/h7-9,15-16,34,37-40,43-54,56,99,116H,10-14,17-33,35-36H2,1-6H3,(H,80,84)(H,85,102)(H,86,100)(H,87,103)(H,88,105)(H,89,109)(H,90,110)(H,91,101)(H,92,107)(H,93,111)(H,94,108)(H,95,104)(H,96,106)(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-,56-/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 16n/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