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BDBM50077992 CHEMBL3417380

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](Cc1cccnc1)C(O)=O

InChI Key: InChIKey=QFPRNTAIYSROAR-PEWBXTNBSA-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 = 50077992   
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)
BDBM50077992
PNG
(CHEMBL3417380)
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](Cc1cccnc1)C(O)=O
Show InChI InChI=1S/C69H109N23O16/c1-4-5-15-45(65(105)92-30-13-21-53(92)64(104)88-49(67(107)108)32-40-14-8-25-75-34-40)85-62(102)51-19-11-28-90(51)55(95)36-79-56(96)42(16-6-7-24-70)82-60(100)48(33-41-35-76-38-80-41)87-61(101)50(37-93)89-59(99)47(31-39(2)3)86-57(97)43(17-9-26-77-68(71)72)83-63(103)52-20-12-29-91(52)66(106)46(18-10-27-78-69(73)74)84-58(98)44-22-23-54(94)81-44/h8,14,25,34-35,38-39,42-53,93H,4-7,9-13,15-24,26-33,36-37,70H2,1-3H3,(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)(H4,71,72,77)(H4,73,74,78)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1
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UniChem

Similars

Article
PubMed
1.30n/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)
BDBM50077992
PNG
(CHEMBL3417380)
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](Cc1cccnc1)C(O)=O
Show InChI InChI=1S/C69H109N23O16/c1-4-5-15-45(65(105)92-30-13-21-53(92)64(104)88-49(67(107)108)32-40-14-8-25-75-34-40)85-62(102)51-19-11-28-90(51)55(95)36-79-56(96)42(16-6-7-24-70)82-60(100)48(33-41-35-76-38-80-41)87-61(101)50(37-93)89-59(99)47(31-39(2)3)86-57(97)43(17-9-26-77-68(71)72)83-63(103)52-20-12-29-91(52)66(106)46(18-10-27-78-69(73)74)84-58(98)44-22-23-54(94)81-44/h8,14,25,34-35,38-39,42-53,93H,4-7,9-13,15-24,26-33,36-37,70H2,1-3H3,(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)(H4,71,72,77)(H4,73,74,78)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1
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Article
PubMed
n/an/a 1.60n/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)
BDBM50077992
PNG
(CHEMBL3417380)
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](Cc1cccnc1)C(O)=O
Show InChI InChI=1S/C69H109N23O16/c1-4-5-15-45(65(105)92-30-13-21-53(92)64(104)88-49(67(107)108)32-40-14-8-25-75-34-40)85-62(102)51-19-11-28-90(51)55(95)36-79-56(96)42(16-6-7-24-70)82-60(100)48(33-41-35-76-38-80-41)87-61(101)50(37-93)89-59(99)47(31-39(2)3)86-57(97)43(17-9-26-77-68(71)72)83-63(103)52-20-12-29-91(52)66(106)46(18-10-27-78-69(73)74)84-58(98)44-22-23-54(94)81-44/h8,14,25,34-35,38-39,42-53,93H,4-7,9-13,15-24,26-33,36-37,70H2,1-3H3,(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)(H4,71,72,77)(H4,73,74,78)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1
PDB

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UniChem

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Article
PubMed
n/an/an/an/a 2n/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)
BDBM50077992
PNG
(CHEMBL3417380)
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](Cc1cccnc1)C(O)=O
Show InChI InChI=1S/C69H109N23O16/c1-4-5-15-45(65(105)92-30-13-21-53(92)64(104)88-49(67(107)108)32-40-14-8-25-75-34-40)85-62(102)51-19-11-28-90(51)55(95)36-79-56(96)42(16-6-7-24-70)82-60(100)48(33-41-35-76-38-80-41)87-61(101)50(37-93)89-59(99)47(31-39(2)3)86-57(97)43(17-9-26-77-68(71)72)83-63(103)52-20-12-29-91(52)66(106)46(18-10-27-78-69(73)74)84-58(98)44-22-23-54(94)81-44/h8,14,25,34-35,38-39,42-53,93H,4-7,9-13,15-24,26-33,36-37,70H2,1-3H3,(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)(H4,71,72,77)(H4,73,74,78)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1
PDB

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PC sid
UniChem

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Article
PubMed
n/an/an/an/a 2.30n/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