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BDBM50078009 CHEMBL3417382

SMILES: CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(O)=O)c1ccccc1

InChI Key: InChIKey=XNNPZUMSOVYESN-RHBFSANCSA-N

Data: 1 KI  1 IC50  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 4 hits for monomerid = 50078009   
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)
BDBM50078009
PNG
(CHEMBL3417382)
Show SMILES CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(O)=O)c1ccccc1
Show InChI InChI=1S/C69H108N22O16/c1-4-5-18-45(65(104)91-32-15-24-52(91)64(103)88-55(67(106)107)40-16-7-6-8-17-40)84-62(101)50-22-13-30-89(50)54(94)36-78-56(95)42(19-9-10-27-70)81-60(99)48(34-41-35-75-38-79-41)86-61(100)49(37-92)87-59(98)47(33-39(2)3)85-57(96)43(20-11-28-76-68(71)72)82-63(102)51-23-14-31-90(51)66(105)46(21-12-29-77-69(73)74)83-58(97)44-25-26-53(93)80-44/h6-8,16-17,35,38-39,42-52,55,92H,4-5,9-15,18-34,36-37,70H2,1-3H3,(H,75,79)(H,78,95)(H,80,93)(H,81,99)(H,82,102)(H,83,97)(H,84,101)(H,85,96)(H,86,100)(H,87,98)(H,88,103)(H,106,107)(H4,71,72,76)(H4,73,74,77)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,55-/m0/s1
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Article
PubMed
n/an/an/an/a 2.70n/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at human APJ receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced intracellular cAMP production incubated ...


J Med Chem 58: 2431-40 (2015)


Article DOI: 10.1021/jm501916k
BindingDB Entry DOI: 10.7270/Q21V5GNR
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50078009
PNG
(CHEMBL3417382)
Show SMILES CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(O)=O)c1ccccc1
Show InChI InChI=1S/C69H108N22O16/c1-4-5-18-45(65(104)91-32-15-24-52(91)64(103)88-55(67(106)107)40-16-7-6-8-17-40)84-62(101)50-22-13-30-89(50)54(94)36-78-56(95)42(19-9-10-27-70)81-60(99)48(34-41-35-75-38-79-41)86-61(100)49(37-92)87-59(98)47(33-39(2)3)85-57(96)43(20-11-28-76-68(71)72)82-63(102)51-23-14-31-90(51)66(105)46(21-12-29-77-69(73)74)83-58(97)44-25-26-53(93)80-44/h6-8,16-17,35,38-39,42-52,55,92H,4-5,9-15,18-34,36-37,70H2,1-3H3,(H,75,79)(H,78,95)(H,80,93)(H,81,99)(H,82,102)(H,83,97)(H,84,101)(H,85,96)(H,86,100)(H,87,98)(H,88,103)(H,106,107)(H4,71,72,76)(H4,73,74,77)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,55-/m0/s1
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Article
PubMed
n/an/an/an/a 4.20n/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at human APJ receptor expressed in HEK293 cells assessed as induction of Galphai1 subunit dissociation incubated for 5 mins by BRET ...


J Med Chem 58: 2431-40 (2015)


Article DOI: 10.1021/jm501916k
BindingDB Entry DOI: 10.7270/Q21V5GNR
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50078009
PNG
(CHEMBL3417382)
Show SMILES CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(O)=O)c1ccccc1
Show InChI InChI=1S/C69H108N22O16/c1-4-5-18-45(65(104)91-32-15-24-52(91)64(103)88-55(67(106)107)40-16-7-6-8-17-40)84-62(101)50-22-13-30-89(50)54(94)36-78-56(95)42(19-9-10-27-70)81-60(99)48(34-41-35-75-38-79-41)86-61(100)49(37-92)87-59(98)47(33-39(2)3)85-57(96)43(20-11-28-76-68(71)72)82-63(102)51-23-14-31-90(51)66(105)46(21-12-29-77-69(73)74)83-58(97)44-25-26-53(93)80-44/h6-8,16-17,35,38-39,42-52,55,92H,4-5,9-15,18-34,36-37,70H2,1-3H3,(H,75,79)(H,78,95)(H,80,93)(H,81,99)(H,82,102)(H,83,97)(H,84,101)(H,85,96)(H,86,100)(H,87,98)(H,88,103)(H,106,107)(H4,71,72,76)(H4,73,74,77)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,55-/m0/s1
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Article
PubMed
n/an/a 14n/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 receptor expressed in HEK293 cell membranes incubated for 1 hr b...


J Med Chem 58: 2431-40 (2015)


Article DOI: 10.1021/jm501916k
BindingDB Entry DOI: 10.7270/Q21V5GNR
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50078009
PNG
(CHEMBL3417382)
Show SMILES CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(O)=O)c1ccccc1
Show InChI InChI=1S/C69H108N22O16/c1-4-5-18-45(65(104)91-32-15-24-52(91)64(103)88-55(67(106)107)40-16-7-6-8-17-40)84-62(101)50-22-13-30-89(50)54(94)36-78-56(95)42(19-9-10-27-70)81-60(99)48(34-41-35-75-38-79-41)86-61(100)49(37-92)87-59(98)47(33-39(2)3)85-57(96)43(20-11-28-76-68(71)72)82-63(102)51-23-14-31-90(51)66(105)46(21-12-29-77-69(73)74)83-58(97)44-25-26-53(93)80-44/h6-8,16-17,35,38-39,42-52,55,92H,4-5,9-15,18-34,36-37,70H2,1-3H3,(H,75,79)(H,78,95)(H,80,93)(H,81,99)(H,82,102)(H,83,97)(H,84,101)(H,85,96)(H,86,100)(H,87,98)(H,88,103)(H,106,107)(H4,71,72,76)(H4,73,74,77)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,55-/m0/s1
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UniChem

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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 receptor expressed in HEK293 cell membranes incubated for 1 hr b...


J Med Chem 58: 2431-40 (2015)


Article DOI: 10.1021/jm501916k
BindingDB Entry DOI: 10.7270/Q21V5GNR
More data for this
Ligand-Target Pair