Found 4 hits Enz. Inhib. hit(s) with Target = 'Apelin receptor' and Ligand = 'BDBM50544745' Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Apelin receptor
(Rattus norvegicus) | BDBM50544745
(CHEMBL4632773)Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)CCCCCCCCCCCCNC(=O)NCCCC[C@H](NC(=O)Cc3csc(=N)n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CCN(C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wU:58.60,wD:43.43,(12.2,-.37,;13.55,-1.1,;13.6,-2.64,;12.29,-3.45,;10.93,-2.72,;14.95,-3.37,;14.99,-4.92,;16.35,-5.65,;17.66,-4.84,;19.01,-5.57,;19.05,-7.11,;17.74,-7.91,;17.78,-9.45,;19.13,-10.18,;20.45,-9.37,;20.4,-7.83,;21.7,-7.02,;23.07,-7.75,;20.89,-5.71,;22.44,-5.66,;19.18,-11.72,;20.5,-10.94,;20.28,-12.8,;17.87,-12.5,;17.9,-14.04,;16.58,-14.83,;16.6,-16.37,;15.28,-17.17,;15.31,-18.71,;13.99,-19.5,;14.01,-21.04,;12.69,-21.83,;12.72,-23.37,;11.4,-24.16,;11.43,-25.7,;10.11,-26.5,;10.13,-28.04,;11.48,-28.78,;8.81,-28.83,;8.84,-30.37,;10.18,-31.11,;10.21,-32.65,;11.56,-33.4,;11.58,-34.94,;12.93,-35.69,;14.25,-34.9,;14.22,-33.36,;15.6,-35.64,;16.92,-34.85,;17.05,-33.31,;18.55,-32.97,;19.35,-34.29,;20.88,-34.42,;18.34,-35.45,;18.68,-36.95,;10.26,-35.73,;10.29,-37.27,;8.92,-34.99,;7.6,-35.78,;7.62,-37.32,;6.3,-38.11,;4.88,-37.51,;3.87,-38.67,;2.33,-38.54,;1.45,-39.8,;2.1,-41.18,;1.22,-42.44,;-.33,-42.31,;-.97,-40.92,;-.08,-39.66,;4.66,-39.99,;6.16,-39.65,;7.32,-40.66,;6.25,-35.03,;6.22,-33.49,;4.93,-35.82,;3.58,-35.08,;2.26,-35.88,;.92,-35.12,;.89,-33.58,;-.46,-32.83,;2.22,-32.79,;3.56,-33.54,;20.32,-4.76,;21.67,-5.49,;22.99,-4.69,;22.95,-3.15,;21.6,-2.41,;20.29,-3.22,;18.93,-2.48,;17.61,-3.29,;16.26,-2.56,;24.27,-2.35,;25.62,-3.09,;26.93,-2.29,;24.23,-.81,;25.55,-.01,)| Show InChI InChI=1S/C72H100N12O10S3/c1-8-83(9-2)54-30-33-59-64(44-54)94-65-45-55(84(10-3)11-4)31-34-60(65)68(59)61-35-32-58(47-66(61)97(91,92)93)96(89,90)42-26-19-17-15-13-12-14-16-18-24-38-74-72(88)75-39-25-23-29-62(77-67(85)46-57-50-95-71(73)81(57)7)69(86)78-63(70(87)76-53-36-40-79(5)41-37-53)43-56-49-82(51-80(56)6)48-52-27-21-20-22-28-52/h20-22,27-28,30-35,44-45,47,49-51,53,62-63,73H,8-19,23-26,29,36-43,46,48H2,1-7H3,(H4-2,74,75,76,77,78,85,86,87,88,91,92,93)/p+1/t62-,63-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| 400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
RTI International
Curated by ChEMBL
| Assay Description
Displacement of [125I]-pE13F from rat EGFP-tagged APJ receptor stably expressed in CHO cell membrane measured after 1 hr |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2019.115237
BindingDB Entry DOI: 10.7270/Q2J67MJX |
More data for this
Ligand-Target Pair | |
Apelin receptor
(Homo sapiens (Human)) | BDBM50544745
(CHEMBL4632773)Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)CCCCCCCCCCCCNC(=O)NCCCC[C@H](NC(=O)Cc3csc(=N)n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CCN(C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wU:58.60,wD:43.43,(12.2,-.37,;13.55,-1.1,;13.6,-2.64,;12.29,-3.45,;10.93,-2.72,;14.95,-3.37,;14.99,-4.92,;16.35,-5.65,;17.66,-4.84,;19.01,-5.57,;19.05,-7.11,;17.74,-7.91,;17.78,-9.45,;19.13,-10.18,;20.45,-9.37,;20.4,-7.83,;21.7,-7.02,;23.07,-7.75,;20.89,-5.71,;22.44,-5.66,;19.18,-11.72,;20.5,-10.94,;20.28,-12.8,;17.87,-12.5,;17.9,-14.04,;16.58,-14.83,;16.6,-16.37,;15.28,-17.17,;15.31,-18.71,;13.99,-19.5,;14.01,-21.04,;12.69,-21.83,;12.72,-23.37,;11.4,-24.16,;11.43,-25.7,;10.11,-26.5,;10.13,-28.04,;11.48,-28.78,;8.81,-28.83,;8.84,-30.37,;10.18,-31.11,;10.21,-32.65,;11.56,-33.4,;11.58,-34.94,;12.93,-35.69,;14.25,-34.9,;14.22,-33.36,;15.6,-35.64,;16.92,-34.85,;17.05,-33.31,;18.55,-32.97,;19.35,-34.29,;20.88,-34.42,;18.34,-35.45,;18.68,-36.95,;10.26,-35.73,;10.29,-37.27,;8.92,-34.99,;7.6,-35.78,;7.62,-37.32,;6.3,-38.11,;4.88,-37.51,;3.87,-38.67,;2.33,-38.54,;1.45,-39.8,;2.1,-41.18,;1.22,-42.44,;-.33,-42.31,;-.97,-40.92,;-.08,-39.66,;4.66,-39.99,;6.16,-39.65,;7.32,-40.66,;6.25,-35.03,;6.22,-33.49,;4.93,-35.82,;3.58,-35.08,;2.26,-35.88,;.92,-35.12,;.89,-33.58,;-.46,-32.83,;2.22,-32.79,;3.56,-33.54,;20.32,-4.76,;21.67,-5.49,;22.99,-4.69,;22.95,-3.15,;21.6,-2.41,;20.29,-3.22,;18.93,-2.48,;17.61,-3.29,;16.26,-2.56,;24.27,-2.35,;25.62,-3.09,;26.93,-2.29,;24.23,-.81,;25.55,-.01,)| Show InChI InChI=1S/C72H100N12O10S3/c1-8-83(9-2)54-30-33-59-64(44-54)94-65-45-55(84(10-3)11-4)31-34-60(65)68(59)61-35-32-58(47-66(61)97(91,92)93)96(89,90)42-26-19-17-15-13-12-14-16-18-24-38-74-72(88)75-39-25-23-29-62(77-67(85)46-57-50-95-71(73)81(57)7)69(86)78-63(70(87)76-53-36-40-79(5)41-37-53)43-56-49-82(51-80(56)6)48-52-27-21-20-22-28-52/h20-22,27-28,30-35,44-45,47,49-51,53,62-63,73H,8-19,23-26,29,36-43,46,48H2,1-7H3,(H4-2,74,75,76,77,78,85,86,87,88,91,92,93)/p+1/t62-,63-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
RTI International
Curated by ChEMBL
| Assay Description
Displacement of [125I]-pE13F from human APJ receptor stably expressed in CHO cell membrane after 1 hr |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2019.115237
BindingDB Entry DOI: 10.7270/Q2J67MJX |
More data for this
Ligand-Target Pair | |
Apelin receptor
(Homo sapiens (Human)) | BDBM50544745
(CHEMBL4632773)Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)CCCCCCCCCCCCNC(=O)NCCCC[C@H](NC(=O)Cc3csc(=N)n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CCN(C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wU:58.60,wD:43.43,(12.2,-.37,;13.55,-1.1,;13.6,-2.64,;12.29,-3.45,;10.93,-2.72,;14.95,-3.37,;14.99,-4.92,;16.35,-5.65,;17.66,-4.84,;19.01,-5.57,;19.05,-7.11,;17.74,-7.91,;17.78,-9.45,;19.13,-10.18,;20.45,-9.37,;20.4,-7.83,;21.7,-7.02,;23.07,-7.75,;20.89,-5.71,;22.44,-5.66,;19.18,-11.72,;20.5,-10.94,;20.28,-12.8,;17.87,-12.5,;17.9,-14.04,;16.58,-14.83,;16.6,-16.37,;15.28,-17.17,;15.31,-18.71,;13.99,-19.5,;14.01,-21.04,;12.69,-21.83,;12.72,-23.37,;11.4,-24.16,;11.43,-25.7,;10.11,-26.5,;10.13,-28.04,;11.48,-28.78,;8.81,-28.83,;8.84,-30.37,;10.18,-31.11,;10.21,-32.65,;11.56,-33.4,;11.58,-34.94,;12.93,-35.69,;14.25,-34.9,;14.22,-33.36,;15.6,-35.64,;16.92,-34.85,;17.05,-33.31,;18.55,-32.97,;19.35,-34.29,;20.88,-34.42,;18.34,-35.45,;18.68,-36.95,;10.26,-35.73,;10.29,-37.27,;8.92,-34.99,;7.6,-35.78,;7.62,-37.32,;6.3,-38.11,;4.88,-37.51,;3.87,-38.67,;2.33,-38.54,;1.45,-39.8,;2.1,-41.18,;1.22,-42.44,;-.33,-42.31,;-.97,-40.92,;-.08,-39.66,;4.66,-39.99,;6.16,-39.65,;7.32,-40.66,;6.25,-35.03,;6.22,-33.49,;4.93,-35.82,;3.58,-35.08,;2.26,-35.88,;.92,-35.12,;.89,-33.58,;-.46,-32.83,;2.22,-32.79,;3.56,-33.54,;20.32,-4.76,;21.67,-5.49,;22.99,-4.69,;22.95,-3.15,;21.6,-2.41,;20.29,-3.22,;18.93,-2.48,;17.61,-3.29,;16.26,-2.56,;24.27,-2.35,;25.62,-3.09,;26.93,-2.29,;24.23,-.81,;25.55,-.01,)| Show InChI InChI=1S/C72H100N12O10S3/c1-8-83(9-2)54-30-33-59-64(44-54)94-65-45-55(84(10-3)11-4)31-34-60(65)68(59)61-35-32-58(47-66(61)97(91,92)93)96(89,90)42-26-19-17-15-13-12-14-16-18-24-38-74-72(88)75-39-25-23-29-62(77-67(85)46-57-50-95-71(73)81(57)7)69(86)78-63(70(87)76-53-36-40-79(5)41-37-53)43-56-49-82(51-80(56)6)48-52-27-21-20-22-28-52/h20-22,27-28,30-35,44-45,47,49-51,53,62-63,73H,8-19,23-26,29,36-43,46,48H2,1-7H3,(H4-2,74,75,76,77,78,85,86,87,88,91,92,93)/p+1/t62-,63-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 690 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
RTI International
Curated by ChEMBL
| Assay Description
Displacement of [125I]-apelin-13 from EGFP-fused human APJ receptor delta16 mutant stably expressed in HEK293 cells by FRET assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2019.115237
BindingDB Entry DOI: 10.7270/Q2J67MJX |
More data for this
Ligand-Target Pair | |
Apelin receptor
(Homo sapiens (Human)) | BDBM50544745
(CHEMBL4632773)Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)CCCCCCCCCCCCNC(=O)NCCCC[C@H](NC(=O)Cc3csc(=N)n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CCN(C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wU:58.60,wD:43.43,(12.2,-.37,;13.55,-1.1,;13.6,-2.64,;12.29,-3.45,;10.93,-2.72,;14.95,-3.37,;14.99,-4.92,;16.35,-5.65,;17.66,-4.84,;19.01,-5.57,;19.05,-7.11,;17.74,-7.91,;17.78,-9.45,;19.13,-10.18,;20.45,-9.37,;20.4,-7.83,;21.7,-7.02,;23.07,-7.75,;20.89,-5.71,;22.44,-5.66,;19.18,-11.72,;20.5,-10.94,;20.28,-12.8,;17.87,-12.5,;17.9,-14.04,;16.58,-14.83,;16.6,-16.37,;15.28,-17.17,;15.31,-18.71,;13.99,-19.5,;14.01,-21.04,;12.69,-21.83,;12.72,-23.37,;11.4,-24.16,;11.43,-25.7,;10.11,-26.5,;10.13,-28.04,;11.48,-28.78,;8.81,-28.83,;8.84,-30.37,;10.18,-31.11,;10.21,-32.65,;11.56,-33.4,;11.58,-34.94,;12.93,-35.69,;14.25,-34.9,;14.22,-33.36,;15.6,-35.64,;16.92,-34.85,;17.05,-33.31,;18.55,-32.97,;19.35,-34.29,;20.88,-34.42,;18.34,-35.45,;18.68,-36.95,;10.26,-35.73,;10.29,-37.27,;8.92,-34.99,;7.6,-35.78,;7.62,-37.32,;6.3,-38.11,;4.88,-37.51,;3.87,-38.67,;2.33,-38.54,;1.45,-39.8,;2.1,-41.18,;1.22,-42.44,;-.33,-42.31,;-.97,-40.92,;-.08,-39.66,;4.66,-39.99,;6.16,-39.65,;7.32,-40.66,;6.25,-35.03,;6.22,-33.49,;4.93,-35.82,;3.58,-35.08,;2.26,-35.88,;.92,-35.12,;.89,-33.58,;-.46,-32.83,;2.22,-32.79,;3.56,-33.54,;20.32,-4.76,;21.67,-5.49,;22.99,-4.69,;22.95,-3.15,;21.6,-2.41,;20.29,-3.22,;18.93,-2.48,;17.61,-3.29,;16.26,-2.56,;24.27,-2.35,;25.62,-3.09,;26.93,-2.29,;24.23,-.81,;25.55,-.01,)| Show InChI InChI=1S/C72H100N12O10S3/c1-8-83(9-2)54-30-33-59-64(44-54)94-65-45-55(84(10-3)11-4)31-34-60(65)68(59)61-35-32-58(47-66(61)97(91,92)93)96(89,90)42-26-19-17-15-13-12-14-16-18-24-38-74-72(88)75-39-25-23-29-62(77-67(85)46-57-50-95-71(73)81(57)7)69(86)78-63(70(87)76-53-36-40-79(5)41-37-53)43-56-49-82(51-80(56)6)48-52-27-21-20-22-28-52/h20-22,27-28,30-35,44-45,47,49-51,53,62-63,73H,8-19,23-26,29,36-43,46,48H2,1-7H3,(H4-2,74,75,76,77,78,85,86,87,88,91,92,93)/p+1/t62-,63-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 90 | n/a | n/a | n/a | n/a |
RTI International
Curated by ChEMBL
| Assay Description
Binding affinity to EGFP-fused human APJ receptor delta16 mutant stably expressed in HEK293 cells by FRET assay |
Bioorg Med Chem 28: (2020)
Article DOI: 10.1016/j.bmc.2019.115237
BindingDB Entry DOI: 10.7270/Q2J67MJX |
More data for this
Ligand-Target Pair | |
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