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BDBM50172376 CHEMBL3810012

SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(O)=O

InChI Key: InChIKey=ZGAAPWMRFSZSEJ-YTTRRXPYSA-N

Data: 1 KI  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 3 hits for monomerid = 50172376   
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)
BDBM50172376
PNG
(CHEMBL3810012)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C73H115N25O17S/c1-38(2)31-47(91-65(109)52-20-12-28-96(52)67(111)40(5)85-64(108)51(36-116)94-58(102)44(18-10-26-82-72(76)77)87-57(101)43(17-9-25-81-71(74)75)88-59(103)46-23-24-55(100)86-46)61(105)90-48(33-42-34-80-37-84-42)62(106)93-50(35-99)63(107)89-45(19-11-27-83-73(78)79)60(104)95-56(39(3)4)69(113)97-29-13-21-53(97)66(110)92-49(32-41-15-7-6-8-16-41)68(112)98-30-14-22-54(98)70(114)115/h6-8,15-16,34,37-40,43-54,56,99,116H,9-14,17-33,35-36H2,1-5H3,(H,80,84)(H,85,108)(H,86,100)(H,87,101)(H,88,103)(H,89,107)(H,90,105)(H,91,109)(H,92,110)(H,93,106)(H,94,102)(H,95,104)(H,114,115)(H4,74,75,81)(H4,76,77,82)(H4,78,79,83)/t40-,43-,44-,45-,46?,47-,48-,49-,50-,51-,52-,53-,54-,56-/m0/s1
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UniChem

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Article
PubMed
3.40n/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 expressed in HEK-293 cells after 1 hr by gamma counting metho...


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172376
PNG
(CHEMBL3810012)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C73H115N25O17S/c1-38(2)31-47(91-65(109)52-20-12-28-96(52)67(111)40(5)85-64(108)51(36-116)94-58(102)44(18-10-26-82-72(76)77)87-57(101)43(17-9-25-81-71(74)75)88-59(103)46-23-24-55(100)86-46)61(105)90-48(33-42-34-80-37-84-42)62(106)93-50(35-99)63(107)89-45(19-11-27-83-73(78)79)60(104)95-56(39(3)4)69(113)97-29-13-21-53(97)66(110)92-49(32-41-15-7-6-8-16-41)68(112)98-30-14-22-54(98)70(114)115/h6-8,15-16,34,37-40,43-54,56,99,116H,9-14,17-33,35-36H2,1-5H3,(H,80,84)(H,85,108)(H,86,100)(H,87,101)(H,88,103)(H,89,107)(H,90,105)(H,91,109)(H,92,110)(H,93,106)(H,94,102)(H,95,104)(H,114,115)(H4,74,75,81)(H4,76,77,82)(H4,78,79,83)/t40-,43-,44-,45-,46?,47-,48-,49-,50-,51-,52-,53-,54-,56-/m0/s1
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UniProtKB/SwissProt

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PC cid
PC sid
UniChem

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Article
PubMed
n/an/an/an/a 316n/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at human APJ receptor expressed in HEK-293 cells assessed as beta-arrestin2 recruitment after 30 mins by BRET assay


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM50172376
PNG
(CHEMBL3810012)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C73H115N25O17S/c1-38(2)31-47(91-65(109)52-20-12-28-96(52)67(111)40(5)85-64(108)51(36-116)94-58(102)44(18-10-26-82-72(76)77)87-57(101)43(17-9-25-81-71(74)75)88-59(103)46-23-24-55(100)86-46)61(105)90-48(33-42-34-80-37-84-42)62(106)93-50(35-99)63(107)89-45(19-11-27-83-73(78)79)60(104)95-56(39(3)4)69(113)97-29-13-21-53(97)66(110)92-49(32-41-15-7-6-8-16-41)68(112)98-30-14-22-54(98)70(114)115/h6-8,15-16,34,37-40,43-54,56,99,116H,9-14,17-33,35-36H2,1-5H3,(H,80,84)(H,85,108)(H,86,100)(H,87,101)(H,88,103)(H,89,107)(H,90,105)(H,91,109)(H,92,110)(H,93,106)(H,94,102)(H,95,104)(H,114,115)(H4,74,75,81)(H4,76,77,82)(H4,78,79,83)/t40-,43-,44-,45-,46?,47-,48-,49-,50-,51-,52-,53-,54-,56-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 14n/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Agonist activity at human APJ receptor expressed in HEK-293 cells assessed as dissociation of G-alpha-i1 protein after 5 mins by BRET assay


J Med Chem 59: 2962-72 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01549
BindingDB Entry DOI: 10.7270/Q23N258H
More data for this
Ligand-Target Pair