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BDBM50077999 CHEMBL3417291

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](Cc1ccccc1)C(O)=O

InChI Key: InChIKey=SZPHIGTVCQCUOM-NZPOSQPQSA-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 = 50077999   
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)
BDBM50077999
PNG
(CHEMBL3417291)
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](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C70H110N22O16/c1-4-5-18-46(66(105)92-32-15-24-54(92)65(104)88-50(68(107)108)34-41-16-7-6-8-17-41)85-63(102)52-22-13-30-90(52)56(95)37-79-57(96)43(19-9-10-27-71)82-61(100)49(35-42-36-76-39-80-42)87-62(101)51(38-93)89-60(99)48(33-40(2)3)86-58(97)44(20-11-28-77-69(72)73)83-64(103)53-23-14-31-91(53)67(106)47(21-12-29-78-70(74)75)84-59(98)45-25-26-55(94)81-45/h6-8,16-17,36,39-40,43-54,93H,4-5,9-15,18-35,37-38,71H2,1-3H3,(H,76,80)(H,79,96)(H,81,94)(H,82,100)(H,83,103)(H,84,98)(H,85,102)(H,86,97)(H,87,101)(H,88,104)(H,89,99)(H,107,108)(H4,72,73,77)(H4,74,75,78)/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1
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Article
PubMed
n/an/an/an/a 0.530n/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)
BDBM50077999
PNG
(CHEMBL3417291)
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](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C70H110N22O16/c1-4-5-18-46(66(105)92-32-15-24-54(92)65(104)88-50(68(107)108)34-41-16-7-6-8-17-41)85-63(102)52-22-13-30-90(52)56(95)37-79-57(96)43(19-9-10-27-71)82-61(100)49(35-42-36-76-39-80-42)87-62(101)51(38-93)89-60(99)48(33-40(2)3)86-58(97)44(20-11-28-77-69(72)73)83-64(103)53-23-14-31-91(53)67(106)47(21-12-29-78-70(74)75)84-59(98)45-25-26-55(94)81-45/h6-8,16-17,36,39-40,43-54,93H,4-5,9-15,18-35,37-38,71H2,1-3H3,(H,76,80)(H,79,96)(H,81,94)(H,82,100)(H,83,103)(H,84,98)(H,85,102)(H,86,97)(H,87,101)(H,88,104)(H,89,99)(H,107,108)(H4,72,73,77)(H4,74,75,78)/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1
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Article
PubMed
n/an/a 2.60n/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)
BDBM50077999
PNG
(CHEMBL3417291)
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](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C70H110N22O16/c1-4-5-18-46(66(105)92-32-15-24-54(92)65(104)88-50(68(107)108)34-41-16-7-6-8-17-41)85-63(102)52-22-13-30-90(52)56(95)37-79-57(96)43(19-9-10-27-71)82-61(100)49(35-42-36-76-39-80-42)87-62(101)51(38-93)89-60(99)48(33-40(2)3)86-58(97)44(20-11-28-77-69(72)73)83-64(103)53-23-14-31-91(53)67(106)47(21-12-29-78-70(74)75)84-59(98)45-25-26-55(94)81-45/h6-8,16-17,36,39-40,43-54,93H,4-5,9-15,18-35,37-38,71H2,1-3H3,(H,76,80)(H,79,96)(H,81,94)(H,82,100)(H,83,103)(H,84,98)(H,85,102)(H,86,97)(H,87,101)(H,88,104)(H,89,99)(H,107,108)(H4,72,73,77)(H4,74,75,78)/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1
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Article
PubMed
2.10n/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)
BDBM50077999
PNG
(CHEMBL3417291)
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](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C70H110N22O16/c1-4-5-18-46(66(105)92-32-15-24-54(92)65(104)88-50(68(107)108)34-41-16-7-6-8-17-41)85-63(102)52-22-13-30-90(52)56(95)37-79-57(96)43(19-9-10-27-71)82-61(100)49(35-42-36-76-39-80-42)87-62(101)51(38-93)89-60(99)48(33-40(2)3)86-58(97)44(20-11-28-77-69(72)73)83-64(103)53-23-14-31-91(53)67(106)47(21-12-29-78-70(74)75)84-59(98)45-25-26-55(94)81-45/h6-8,16-17,36,39-40,43-54,93H,4-5,9-15,18-35,37-38,71H2,1-3H3,(H,76,80)(H,79,96)(H,81,94)(H,82,100)(H,83,103)(H,84,98)(H,85,102)(H,86,97)(H,87,101)(H,88,104)(H,89,99)(H,107,108)(H4,72,73,77)(H4,74,75,78)/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1
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UniChem

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Article
PubMed
n/an/an/an/a 4.5n/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at human APJ receptor expressed in HEK293 cells assessed as 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