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BDBM50172363 CHEMBL3808736

SMILES: CSCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(O)=O

InChI Key: InChIKey=AKZKEHWDJTYTMT-YTTRRXPYSA-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 = 50172363   
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)
BDBM50172363
PNG
(CHEMBL3808736)
Show SMILES CSCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(O)=O
Show InChI InChI=1S/C73H117N25O17S2/c1-38(2)31-48(92-66(110)53-20-13-28-97(53)68(112)47(24-30-117-6)90-65(109)52(36-116)95-58(102)44(18-11-26-82-72(76)77)87-57(101)43(17-10-25-81-71(74)75)88-59(103)46-22-23-55(100)86-46)62(106)91-50(33-42-34-80-37-84-42)63(107)94-51(35-99)64(108)89-45(19-12-27-83-73(78)79)60(104)96-56(39(3)4)69(113)98-29-14-21-54(98)67(111)93-49(32-41-15-8-7-9-16-41)61(105)85-40(5)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,85,105)(H,86,100)(H,87,101)(H,88,103)(H,89,108)(H,90,109)(H,91,106)(H,92,110)(H,93,111)(H,94,107)(H,95,102)(H,96,104)(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

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
11n/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)
BDBM50172363
PNG
(CHEMBL3808736)
Show SMILES CSCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(O)=O
Show InChI InChI=1S/C73H117N25O17S2/c1-38(2)31-48(92-66(110)53-20-13-28-97(53)68(112)47(24-30-117-6)90-65(109)52(36-116)95-58(102)44(18-11-26-82-72(76)77)87-57(101)43(17-10-25-81-71(74)75)88-59(103)46-22-23-55(100)86-46)62(106)91-50(33-42-34-80-37-84-42)63(107)94-51(35-99)64(108)89-45(19-12-27-83-73(78)79)60(104)96-56(39(3)4)69(113)98-29-14-21-54(98)67(111)93-49(32-41-15-8-7-9-16-41)61(105)85-40(5)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,85,105)(H,86,100)(H,87,101)(H,88,103)(H,89,108)(H,90,109)(H,91,106)(H,92,110)(H,93,111)(H,94,107)(H,95,102)(H,96,104)(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 12n/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)
BDBM50172363
PNG
(CHEMBL3808736)
Show SMILES CSCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(O)=O
Show InChI InChI=1S/C73H117N25O17S2/c1-38(2)31-48(92-66(110)53-20-13-28-97(53)68(112)47(24-30-117-6)90-65(109)52(36-116)95-58(102)44(18-11-26-82-72(76)77)87-57(101)43(17-10-25-81-71(74)75)88-59(103)46-22-23-55(100)86-46)62(106)91-50(33-42-34-80-37-84-42)63(107)94-51(35-99)64(108)89-45(19-12-27-83-73(78)79)60(104)96-56(39(3)4)69(113)98-29-14-21-54(98)67(111)93-49(32-41-15-8-7-9-16-41)61(105)85-40(5)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,85,105)(H,86,100)(H,87,101)(H,88,103)(H,89,108)(H,90,109)(H,91,106)(H,92,110)(H,93,111)(H,94,107)(H,95,102)(H,96,104)(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 266n/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