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BDBM50172378 CHEMBL3809334

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(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=WLHGLXSGGLAHOQ-PQPYOHDDSA-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 = 50172378   
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)
BDBM50172378
PNG
(CHEMBL3809334)
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(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/C72H113N25O17S2/c1-38(2)55(68(112)96-29-12-20-52(96)65(109)91-48(32-40-14-6-5-7-15-40)67(111)97-30-13-21-53(97)69(113)114)94-60(104)44(18-10-27-82-72(77)78)88-62(106)49(35-98)92-61(105)47(33-41-34-79-37-83-41)90-56(100)39(3)84-64(108)51-19-11-28-95(51)66(110)46(24-31-116-4)89-63(107)50(36-115)93-58(102)43(17-9-26-81-71(75)76)86-57(101)42(16-8-25-80-70(73)74)87-59(103)45-22-23-54(99)85-45/h5-7,14-15,34,37-39,42-53,55,98,115H,8-13,16-33,35-36H2,1-4H3,(H,79,83)(H,84,108)(H,85,99)(H,86,101)(H,87,103)(H,88,106)(H,89,107)(H,90,100)(H,91,109)(H,92,105)(H,93,102)(H,94,104)(H,113,114)(H4,73,74,80)(H4,75,76,81)(H4,77,78,82)/t39-,42-,43-,44?,45?,46-,47-,48-,49-,50?,51-,52-,53-,55-/m0/s1
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PC sid
UniChem

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Article
PubMed
20n/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)
BDBM50172378
PNG
(CHEMBL3809334)
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(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/C72H113N25O17S2/c1-38(2)55(68(112)96-29-12-20-52(96)65(109)91-48(32-40-14-6-5-7-15-40)67(111)97-30-13-21-53(97)69(113)114)94-60(104)44(18-10-27-82-72(77)78)88-62(106)49(35-98)92-61(105)47(33-41-34-79-37-83-41)90-56(100)39(3)84-64(108)51-19-11-28-95(51)66(110)46(24-31-116-4)89-63(107)50(36-115)93-58(102)43(17-9-26-81-71(75)76)86-57(101)42(16-8-25-80-70(73)74)87-59(103)45-22-23-54(99)85-45/h5-7,14-15,34,37-39,42-53,55,98,115H,8-13,16-33,35-36H2,1-4H3,(H,79,83)(H,84,108)(H,85,99)(H,86,101)(H,87,103)(H,88,106)(H,89,107)(H,90,100)(H,91,109)(H,92,105)(H,93,102)(H,94,104)(H,113,114)(H4,73,74,80)(H4,75,76,81)(H4,77,78,82)/t39-,42-,43-,44?,45?,46-,47-,48-,49-,50?,51-,52-,53-,55-/m0/s1
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PC sid
UniChem

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Article
PubMed
n/an/an/an/a 942n/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)
BDBM50172378
PNG
(CHEMBL3809334)
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(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/C72H113N25O17S2/c1-38(2)55(68(112)96-29-12-20-52(96)65(109)91-48(32-40-14-6-5-7-15-40)67(111)97-30-13-21-53(97)69(113)114)94-60(104)44(18-10-27-82-72(77)78)88-62(106)49(35-98)92-61(105)47(33-41-34-79-37-83-41)90-56(100)39(3)84-64(108)51-19-11-28-95(51)66(110)46(24-31-116-4)89-63(107)50(36-115)93-58(102)43(17-9-26-81-71(75)76)86-57(101)42(16-8-25-80-70(73)74)87-59(103)45-22-23-54(99)85-45/h5-7,14-15,34,37-39,42-53,55,98,115H,8-13,16-33,35-36H2,1-4H3,(H,79,83)(H,84,108)(H,85,99)(H,86,101)(H,87,103)(H,88,106)(H,89,107)(H,90,100)(H,91,109)(H,92,105)(H,93,102)(H,94,104)(H,113,114)(H4,73,74,80)(H4,75,76,81)(H4,77,78,82)/t39-,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

Patents


Similars

Article
PubMed
n/an/an/an/a 19n/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