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BDBM50077996 CHEMBL3417376

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(C)C)C(O)=O

InChI Key: InChIKey=DGOUJOXCMKHATK-PTCZXMLUSA-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 = 50077996   
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)
BDBM50077996
PNG
(CHEMBL3417376)
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(C)C)C(O)=O
Show InChI InChI=1S/C66H110N22O16/c1-6-7-15-42(62(101)88-29-14-21-49(88)61(100)85-52(37(4)5)64(103)104)81-59(98)47-19-12-27-86(47)51(91)33-75-53(92)39(16-8-9-24-67)78-57(96)45(31-38-32-72-35-76-38)83-58(97)46(34-89)84-56(95)44(30-36(2)3)82-54(93)40(17-10-25-73-65(68)69)79-60(99)48-20-13-28-87(48)63(102)43(18-11-26-74-66(70)71)80-55(94)41-22-23-50(90)77-41/h32,35-37,39-49,52,89H,6-31,33-34,67H2,1-5H3,(H,72,76)(H,75,92)(H,77,90)(H,78,96)(H,79,99)(H,80,94)(H,81,98)(H,82,93)(H,83,97)(H,84,95)(H,85,100)(H,103,104)(H4,68,69,73)(H4,70,71,74)/t39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,52-/m0/s1
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Article
PubMed
15n/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
Apelin receptor


(Homo sapiens)
BDBM50077996
PNG
(CHEMBL3417376)
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(C)C)C(O)=O
Show InChI InChI=1S/C66H110N22O16/c1-6-7-15-42(62(101)88-29-14-21-49(88)61(100)85-52(37(4)5)64(103)104)81-59(98)47-19-12-27-86(47)51(91)33-75-53(92)39(16-8-9-24-67)78-57(96)45(31-38-32-72-35-76-38)83-58(97)46(34-89)84-56(95)44(30-36(2)3)82-54(93)40(17-10-25-73-65(68)69)79-60(99)48-20-13-28-87(48)63(102)43(18-11-26-74-66(70)71)80-55(94)41-22-23-50(90)77-41/h32,35-37,39-49,52,89H,6-31,33-34,67H2,1-5H3,(H,72,76)(H,75,92)(H,77,90)(H,78,96)(H,79,99)(H,80,94)(H,81,98)(H,82,93)(H,83,97)(H,84,95)(H,85,100)(H,103,104)(H4,68,69,73)(H4,70,71,74)/t39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,52-/m0/s1
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Article
PubMed
n/an/a 18n/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)
BDBM50077996
PNG
(CHEMBL3417376)
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(C)C)C(O)=O
Show InChI InChI=1S/C66H110N22O16/c1-6-7-15-42(62(101)88-29-14-21-49(88)61(100)85-52(37(4)5)64(103)104)81-59(98)47-19-12-27-86(47)51(91)33-75-53(92)39(16-8-9-24-67)78-57(96)45(31-38-32-72-35-76-38)83-58(97)46(34-89)84-56(95)44(30-36(2)3)82-54(93)40(17-10-25-73-65(68)69)79-60(99)48-20-13-28-87(48)63(102)43(18-11-26-74-66(70)71)80-55(94)41-22-23-50(90)77-41/h32,35-37,39-49,52,89H,6-31,33-34,67H2,1-5H3,(H,72,76)(H,75,92)(H,77,90)(H,78,96)(H,79,99)(H,80,94)(H,81,98)(H,82,93)(H,83,97)(H,84,95)(H,85,100)(H,103,104)(H4,68,69,73)(H4,70,71,74)/t39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,52-/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 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)
BDBM50077996
PNG
(CHEMBL3417376)
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(C)C)C(O)=O
Show InChI InChI=1S/C66H110N22O16/c1-6-7-15-42(62(101)88-29-14-21-49(88)61(100)85-52(37(4)5)64(103)104)81-59(98)47-19-12-27-86(47)51(91)33-75-53(92)39(16-8-9-24-67)78-57(96)45(31-38-32-72-35-76-38)83-58(97)46(34-89)84-56(95)44(30-36(2)3)82-54(93)40(17-10-25-73-65(68)69)79-60(99)48-20-13-28-87(48)63(102)43(18-11-26-74-66(70)71)80-55(94)41-22-23-50(90)77-41/h32,35-37,39-49,52,89H,6-31,33-34,67H2,1-5H3,(H,72,76)(H,75,92)(H,77,90)(H,78,96)(H,79,99)(H,80,94)(H,81,98)(H,82,93)(H,83,97)(H,84,95)(H,85,100)(H,103,104)(H4,68,69,73)(H4,70,71,74)/t39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,52-/m0/s1
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Article
PubMed
n/an/an/an/a 4.70n/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