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BDBM50077998 CHEMBL3414600

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@@H](C)CC)C(O)=O

InChI Key: InChIKey=JBNSHIKLHTWOLJ-BJXAQNDDSA-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 = 50077998   
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)
BDBM50077998
PNG
(CHEMBL3414600)
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@@H](C)CC)C(O)=O
Show InChI InChI=1S/C67H112N22O16/c1-6-8-16-43(63(102)89-30-15-22-50(89)62(101)86-53(65(104)105)38(5)7-2)82-60(99)48-20-13-28-87(48)52(92)34-76-54(93)40(17-9-10-25-68)79-58(97)46(32-39-33-73-36-77-39)84-59(98)47(35-90)85-57(96)45(31-37(3)4)83-55(94)41(18-11-26-74-66(69)70)80-61(100)49-21-14-29-88(49)64(103)44(19-12-27-75-67(71)72)81-56(95)42-23-24-51(91)78-42/h33,36-38,40-50,53,90H,6-32,34-35,68H2,1-5H3,(H,73,77)(H,76,93)(H,78,91)(H,79,97)(H,80,100)(H,81,95)(H,82,99)(H,83,94)(H,84,98)(H,85,96)(H,86,101)(H,104,105)(H4,69,70,74)(H4,71,72,75)/t38-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,53-/m0/s1
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Article
PubMed
9.10n/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)
BDBM50077998
PNG
(CHEMBL3414600)
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@@H](C)CC)C(O)=O
Show InChI InChI=1S/C67H112N22O16/c1-6-8-16-43(63(102)89-30-15-22-50(89)62(101)86-53(65(104)105)38(5)7-2)82-60(99)48-20-13-28-87(48)52(92)34-76-54(93)40(17-9-10-25-68)79-58(97)46(32-39-33-73-36-77-39)84-59(98)47(35-90)85-57(96)45(31-37(3)4)83-55(94)41(18-11-26-74-66(69)70)80-61(100)49-21-14-29-88(49)64(103)44(19-12-27-75-67(71)72)81-56(95)42-23-24-51(91)78-42/h33,36-38,40-50,53,90H,6-32,34-35,68H2,1-5H3,(H,73,77)(H,76,93)(H,78,91)(H,79,97)(H,80,100)(H,81,95)(H,82,99)(H,83,94)(H,84,98)(H,85,96)(H,86,101)(H,104,105)(H4,69,70,74)(H4,71,72,75)/t38-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,53-/m0/s1
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UniChem

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Article
PubMed
n/an/a 11n/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)
BDBM50077998
PNG
(CHEMBL3414600)
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@@H](C)CC)C(O)=O
Show InChI InChI=1S/C67H112N22O16/c1-6-8-16-43(63(102)89-30-15-22-50(89)62(101)86-53(65(104)105)38(5)7-2)82-60(99)48-20-13-28-87(48)52(92)34-76-54(93)40(17-9-10-25-68)79-58(97)46(32-39-33-73-36-77-39)84-59(98)47(35-90)85-57(96)45(31-37(3)4)83-55(94)41(18-11-26-74-66(69)70)80-61(100)49-21-14-29-88(49)64(103)44(19-12-27-75-67(71)72)81-56(95)42-23-24-51(91)78-42/h33,36-38,40-50,53,90H,6-32,34-35,68H2,1-5H3,(H,73,77)(H,76,93)(H,78,91)(H,79,97)(H,80,100)(H,81,95)(H,82,99)(H,83,94)(H,84,98)(H,85,96)(H,86,101)(H,104,105)(H4,69,70,74)(H4,71,72,75)/t38-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,53-/m0/s1
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UniChem

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Article
PubMed
n/an/an/an/a 2.5n/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)
BDBM50077998
PNG
(CHEMBL3414600)
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@@H](C)CC)C(O)=O
Show InChI InChI=1S/C67H112N22O16/c1-6-8-16-43(63(102)89-30-15-22-50(89)62(101)86-53(65(104)105)38(5)7-2)82-60(99)48-20-13-28-87(48)52(92)34-76-54(93)40(17-9-10-25-68)79-58(97)46(32-39-33-73-36-77-39)84-59(98)47(35-90)85-57(96)45(31-37(3)4)83-55(94)41(18-11-26-74-66(69)70)80-61(100)49-21-14-29-88(49)64(103)44(19-12-27-75-67(71)72)81-56(95)42-23-24-51(91)78-42/h33,36-38,40-50,53,90H,6-32,34-35,68H2,1-5H3,(H,73,77)(H,76,93)(H,78,91)(H,79,97)(H,80,100)(H,81,95)(H,82,99)(H,83,94)(H,84,98)(H,85,96)(H,86,101)(H,104,105)(H4,69,70,74)(H4,71,72,75)/t38-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,53-/m0/s1
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UniChem

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Article
PubMed
n/an/an/an/a 3.10n/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