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BDBM50172362 CHEMBL3809477

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](C)C(=O)N1CCC[C@H]1C(O)=O

InChI Key: InChIKey=FBDOMMWHVDUYNC-WZVMVPNUSA-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 = 50172362   
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)
BDBM50172362
PNG
(CHEMBL3809477)
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](C)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C69H115N25O17S2/c1-35(2)29-44(88-62(106)49-17-10-25-92(49)64(108)43(21-28-113-6)86-60(104)47(33-112)90-54(98)40(14-8-23-78-68(72)73)83-53(97)39(13-7-22-77-67(70)71)84-55(99)42-19-20-51(96)82-42)57(101)87-45(30-38-31-76-34-80-38)58(102)89-46(32-95)59(103)85-41(15-9-24-79-69(74)75)56(100)91-52(36(3)4)65(109)93-26-11-16-48(93)61(105)81-37(5)63(107)94-27-12-18-50(94)66(110)111/h31,34-37,39-50,52,95,112H,7-30,32-33H2,1-6H3,(H,76,80)(H,81,105)(H,82,96)(H,83,97)(H,84,99)(H,85,103)(H,86,104)(H,87,101)(H,88,106)(H,89,102)(H,90,98)(H,91,100)(H,110,111)(H4,70,71,77)(H4,72,73,78)(H4,74,75,79)/t37-,39-,40-,41-,42?,43-,44-,45-,46-,47-,48-,49-,50-,52-/m0/s1
PDB

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KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
49n/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)
BDBM50172362
PNG
(CHEMBL3809477)
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](C)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C69H115N25O17S2/c1-35(2)29-44(88-62(106)49-17-10-25-92(49)64(108)43(21-28-113-6)86-60(104)47(33-112)90-54(98)40(14-8-23-78-68(72)73)83-53(97)39(13-7-22-77-67(70)71)84-55(99)42-19-20-51(96)82-42)57(101)87-45(30-38-31-76-34-80-38)58(102)89-46(32-95)59(103)85-41(15-9-24-79-69(74)75)56(100)91-52(36(3)4)65(109)93-26-11-16-48(93)61(105)81-37(5)63(107)94-27-12-18-50(94)66(110)111/h31,34-37,39-50,52,95,112H,7-30,32-33H2,1-6H3,(H,76,80)(H,81,105)(H,82,96)(H,83,97)(H,84,99)(H,85,103)(H,86,104)(H,87,101)(H,88,106)(H,89,102)(H,90,98)(H,91,100)(H,110,111)(H4,70,71,77)(H4,72,73,78)(H4,74,75,79)/t37-,39-,40-,41-,42?,43-,44-,45-,46-,47-,48-,49-,50-,52-/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 36n/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)
BDBM50172362
PNG
(CHEMBL3809477)
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](C)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C69H115N25O17S2/c1-35(2)29-44(88-62(106)49-17-10-25-92(49)64(108)43(21-28-113-6)86-60(104)47(33-112)90-54(98)40(14-8-23-78-68(72)73)83-53(97)39(13-7-22-77-67(70)71)84-55(99)42-19-20-51(96)82-42)57(101)87-45(30-38-31-76-34-80-38)58(102)89-46(32-95)59(103)85-41(15-9-24-79-69(74)75)56(100)91-52(36(3)4)65(109)93-26-11-16-48(93)61(105)81-37(5)63(107)94-27-12-18-50(94)66(110)111/h31,34-37,39-50,52,95,112H,7-30,32-33H2,1-6H3,(H,76,80)(H,81,105)(H,82,96)(H,83,97)(H,84,99)(H,85,103)(H,86,104)(H,87,101)(H,88,106)(H,89,102)(H,90,98)(H,91,100)(H,110,111)(H4,70,71,77)(H4,72,73,78)(H4,74,75,79)/t37-,39-,40-,41-,42?,43-,44-,45-,46-,47-,48-,49-,50-,52-/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 3.65E+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