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BDBM50078014 CHEMBL3417391

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](N)CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(O)=O

InChI Key: InChIKey=LZLUPDJWEUDTOU-YKPIBRNVSA-N

Data: 1 KI  1 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50078014   
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)
BDBM50078014
PNG
(CHEMBL3417391)
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](N)CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(O)=O
Show InChI InChI=1S/C61H92N16O13/c1-4-5-17-44(59(87)77-28-13-20-50(77)58(86)74-47(60(88)89)30-38-21-23-41(24-22-38)90-35-39-14-7-6-8-15-39)71-57(85)49-19-12-27-76(49)51(79)33-68-53(81)43(18-9-10-25-62)70-55(83)46(31-40-32-66-36-69-40)73-56(84)48(34-78)75-54(82)45(29-37(2)3)72-52(80)42(63)16-11-26-67-61(64)65/h6-8,14-15,21-24,32,36-37,42-50,78H,4-5,9-13,16-20,25-31,33-35,62-63H2,1-3H3,(H,66,69)(H,68,81)(H,70,83)(H,71,85)(H,72,80)(H,73,84)(H,74,86)(H,75,82)(H,88,89)(H4,64,65,67)/t42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
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Similars

Article
PubMed
46n/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)
BDBM50078014
PNG
(CHEMBL3417391)
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](N)CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(O)=O
Show InChI InChI=1S/C61H92N16O13/c1-4-5-17-44(59(87)77-28-13-20-50(77)58(86)74-47(60(88)89)30-38-21-23-41(24-22-38)90-35-39-14-7-6-8-15-39)71-57(85)49-19-12-27-76(49)51(79)33-68-53(81)43(18-9-10-25-62)70-55(83)46(31-40-32-66-36-69-40)73-56(84)48(34-78)75-54(82)45(29-37(2)3)72-52(80)42(63)16-11-26-67-61(64)65/h6-8,14-15,21-24,32,36-37,42-50,78H,4-5,9-13,16-20,25-31,33-35,62-63H2,1-3H3,(H,66,69)(H,68,81)(H,70,83)(H,71,85)(H,72,80)(H,73,84)(H,74,86)(H,75,82)(H,88,89)(H4,64,65,67)/t42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 57n/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