Found 290 hits of ic50 data for polymerid = 50000944 Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50322626
((S)-2-((S)-2-((S)-2-((S)-1-((2S,3S)-2-((S)-2-amino...)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r| Show InChI InChI=1S/C35H57N9O7/c1-6-21(4)28(43-30(46)24(36)19-23-12-8-7-9-13-23)33(49)44-17-11-15-27(44)32(48)42-26(18-20(2)3)31(47)40-22(5)29(45)41-25(34(50)51)14-10-16-39-35(37)38/h7-9,12-13,20-22,24-28H,6,10-11,14-19,36H2,1-5H3,(H,40,47)(H,41,45)(H,42,48)(H,43,46)(H,50,51)(H4,37,38,39)/t21-,22-,24-,25-,26-,27-,28-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.180 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Queensland
Curated by ChEMBL
| Assay Description
Displacement of [125I-C3a] from C3a receptor in human PBMC by scintillation counting |
J Med Chem 53: 4938-48 (2010)
Article DOI: 10.1021/jm1003705
BindingDB Entry DOI: 10.7270/Q2QR4X9F |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50388999
(CHEMBL2064013)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |r,wU:105.121,80.89,61.70,36.43,19.23,4.4,127.132,140.145,wD:91.105,72.78,47.59,27.32,8.15,135.141,(37.4,-43.99,;37.39,-45.53,;38.73,-46.31,;36.05,-46.3,;36.05,-47.84,;34.71,-48.6,;33.38,-47.83,;33.39,-46.29,;32.04,-48.59,;32.04,-50.13,;33.37,-50.91,;33.36,-52.45,;34.69,-53.23,;34.68,-54.77,;33.35,-55.53,;36.02,-55.54,;30.71,-47.82,;29.38,-48.59,;29.37,-50.13,;28.05,-47.81,;28.05,-46.27,;29.38,-45.5,;30.72,-46.28,;29.39,-43.97,;26.7,-48.58,;25.37,-47.8,;25.38,-46.26,;24.04,-48.56,;24.03,-50.11,;25.36,-50.88,;25.36,-52.42,;24.02,-53.19,;26.69,-53.2,;22.71,-47.79,;21.38,-48.56,;21.37,-50.09,;20.04,-47.78,;20.05,-46.25,;21.38,-45.47,;21.39,-43.94,;22.72,-43.17,;22.73,-41.63,;21.4,-40.85,;24.07,-40.86,;18.7,-48.55,;17.37,-47.77,;17.38,-46.23,;16.04,-48.54,;16.03,-50.08,;17.36,-50.85,;18.77,-50.23,;19.8,-51.38,;19.03,-52.71,;19.49,-54.17,;18.46,-55.32,;16.95,-54.99,;16.48,-53.53,;17.52,-52.38,;14.71,-47.76,;13.37,-48.52,;13.36,-50.07,;12.03,-47.75,;12.04,-46.21,;13.38,-45.44,;13.39,-43.9,;14.72,-43.14,;14.73,-41.6,;13.4,-40.82,;16.07,-40.83,;10.7,-48.51,;9.37,-47.74,;9.38,-46.19,;8.03,-48.5,;8.02,-50.04,;9.36,-50.82,;10.69,-50.06,;9.35,-52.36,;6.7,-47.73,;5.36,-48.5,;5.36,-50.03,;4.03,-47.72,;4.04,-46.18,;5.37,-45.41,;5.38,-43.88,;6.72,-43.11,;6.73,-41.57,;5.4,-40.79,;8.06,-40.8,;2.7,-48.49,;1.37,-47.71,;1.37,-46.17,;.03,-48.47,;.02,-50.01,;1.36,-50.79,;2.77,-50.17,;3.79,-51.32,;3.01,-52.65,;3.48,-54.12,;2.45,-55.25,;.94,-54.93,;.47,-53.46,;1.51,-52.33,;-1.3,-47.7,;-2.64,-48.46,;-2.64,-50,;-3.97,-47.69,;-3.96,-46.15,;-2.63,-45.38,;-1.22,-46.01,;-.19,-44.87,;-.96,-43.54,;-.47,-42.07,;-1.5,-40.92,;-3.01,-41.24,;-3.49,-42.7,;-2.46,-43.85,;-5.3,-48.46,;-6.64,-47.69,;-7.96,-48.47,;-6.64,-46.16,;37.38,-48.61,;37.37,-50.15,;38.71,-47.85,;40.04,-48.63,;41.39,-47.86,;41.39,-46.32,;42.72,-48.64,;44.05,-47.87,;44.06,-46.33,;45.4,-45.56,;45.4,-44.03,;46.73,-46.34,;45.38,-48.64,;45.38,-50.18,;46.72,-47.88,;48.05,-48.65,;48.05,-50.2,;49.39,-47.89,;49.39,-46.35,;50.72,-48.66,;52.05,-47.9,;52.06,-46.36,;53.4,-45.6,;53.4,-44.06,;54.74,-43.29,;54.75,-41.75,;53.41,-40.98,;56.09,-40.99,;53.38,-48.68,;54.72,-47.91,;53.38,-50.22,)| Show InChI InChI=1S/C95H143N35O21/c1-47(2)36-66(78(138)116-46-75(134)119-67(37-48(3)4)84(144)117-49(5)77(137)125-65(90(150)151)28-17-35-112-95(106)107)126-80(140)61(25-14-32-109-92(100)101)122-89(149)72(42-74(97)133)130-83(143)64(29-30-76(135)136)124-79(139)60(24-13-31-108-91(98)99)120-86(146)69(39-52-44-114-58-22-11-8-19-55(52)58)127-81(141)62(26-15-33-110-93(102)103)123-88(148)71(41-73(96)132)129-82(142)63(27-16-34-111-94(104)105)121-87(147)70(40-53-45-115-59-23-12-9-20-56(53)59)128-85(145)68(118-50(6)131)38-51-43-113-57-21-10-7-18-54(51)57/h7-12,18-23,43-45,47-49,60-72,113-115H,13-17,24-42,46H2,1-6H3,(H2,96,132)(H2,97,133)(H,116,138)(H,117,144)(H,118,131)(H,119,134)(H,120,146)(H,121,147)(H,122,149)(H,123,148)(H,124,139)(H,125,137)(H,126,140)(H,127,141)(H,128,145)(H,129,142)(H,130,143)(H,135,136)(H,150,151)(H4,98,99,108)(H4,100,101,109)(H4,102,103,110)(H4,104,105,111)(H4,106,107,112)/t49-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.86 | n/a | n/a | n/a | n/a | n/a | n/a |
Princeton University
Curated by ChEMBL
| Assay Description
Antagonist activity at human C3a receptor expressed in RBL-2H3 cells assessed as beta-hexosaminidase activity in cell supernatant compound preincubat... |
J Med Chem 55: 4159-68 (2012)
Article DOI: 10.1021/jm201609k
BindingDB Entry DOI: 10.7270/Q24F1RS4 |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50322621
((2S,5S,8S,14S,17S,20S,23S,26S,29S,32S,35S,41S,44S)...)Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |r,wU:63.69,40.47,99.102,29.31,12.16,4.4,119.123,wD:35.35,114.119,51.60,85.98,20.25,72.78,(55.75,-7.27,;55.7,-8.81,;57.01,-9.63,;54.34,-9.54,;54.29,-11.08,;52.93,-11.8,;51.62,-10.99,;51.67,-9.45,;50.26,-11.71,;48.96,-10.89,;47.6,-11.62,;47.54,-13.16,;46.29,-10.81,;46.34,-9.26,;47.7,-8.54,;47.75,-7,;49.01,-9.36,;44.93,-11.53,;43.63,-10.7,;43.67,-9.16,;42.27,-11.43,;42.21,-12.98,;43.53,-13.78,;43.47,-15.32,;44.77,-16.13,;44.71,-17.68,;40.96,-10.62,;39.61,-11.36,;39.56,-12.9,;38.31,-10.55,;38.35,-9,;39.71,-8.28,;36.94,-11.25,;35.64,-10.43,;35.7,-8.89,;34.29,-11.17,;34.24,-12.7,;32.98,-10.35,;31.62,-11.08,;31.56,-12.63,;30.31,-10.26,;30.37,-8.73,;31.73,-8.01,;31.77,-6.47,;33.13,-5.74,;33.19,-4.2,;34.55,-3.48,;31.88,-3.39,;28.95,-10.98,;27.65,-10.16,;27.69,-8.62,;26.29,-10.88,;26.23,-12.42,;27.54,-13.23,;28.9,-12.51,;30.21,-13.32,;30.16,-14.87,;31.44,-15.68,;28.8,-15.59,;27.48,-14.77,;24.98,-10.08,;23.62,-10.8,;23.57,-12.34,;22.31,-9.98,;22.36,-8.45,;23.72,-7.73,;23.77,-6.18,;25.13,-5.46,;25.18,-3.93,;20.96,-10.72,;19.65,-9.91,;19.71,-8.36,;18.29,-10.64,;18.24,-12.17,;19.54,-12.99,;19.5,-14.53,;20.8,-15.34,;20.75,-16.87,;16.98,-9.82,;15.63,-10.55,;15.57,-12.09,;14.31,-9.74,;12.95,-10.47,;11.65,-9.65,;11.7,-8.11,;10.29,-10.38,;10.23,-11.91,;11.49,-12.78,;12.95,-12.28,;13.87,-13.51,;12.99,-14.78,;13.35,-16.27,;12.23,-17.33,;10.74,-16.88,;10.39,-15.37,;11.52,-14.33,;8.98,-9.57,;7.62,-10.3,;7.58,-11.85,;6.32,-9.49,;4.94,-10.22,;6.35,-7.95,;7.72,-7.23,;9.11,-7.9,;10.17,-6.78,;9.45,-5.42,;9.98,-3.99,;8.99,-2.8,;7.47,-3.07,;6.95,-4.52,;7.93,-5.71,;55.59,-11.89,;55.54,-13.43,;56.95,-11.17,;58.26,-11.98,;58.21,-13.52,;59.62,-11.25,;59.67,-9.72,;60.93,-12.07,;62.29,-11.35,;62.34,-9.8,;63.7,-9.08,;63.75,-7.54,;65.1,-6.81,;65.15,-5.27,;63.84,-4.46,;66.51,-4.55,;63.59,-12.16,;64.95,-11.44,;63.54,-13.7,)| Show InChI InChI=1S/C86H134N26O18/c1-47(2)37-65(75(120)99-45-71(116)104-66(38-48(3)4)81(126)102-49(5)72(117)108-64(84(129)130)27-18-36-96-86(93)94)110-79(124)62(25-13-16-34-89)107-83(128)69(46-113)112-73(118)50(6)101-77(122)63(26-17-35-95-85(91)92)106-82(127)67(39-51-28-30-54(114)31-29-51)111-80(125)61(24-12-15-33-88)105-78(123)60(23-11-14-32-87)103-70(115)44-100-76(121)68(41-53-43-98-59-22-10-8-20-56(53)59)109-74(119)57(90)40-52-42-97-58-21-9-7-19-55(52)58/h7-10,19-22,28-31,42-43,47-50,57,60-69,97-98,113-114H,11-18,23-27,32-41,44-46,87-90H2,1-6H3,(H,99,120)(H,100,121)(H,101,122)(H,102,126)(H,103,115)(H,104,116)(H,105,123)(H,106,127)(H,107,128)(H,108,117)(H,109,119)(H,110,124)(H,111,125)(H,112,118)(H,129,130)(H4,91,92,95)(H4,93,94,96)/t49-,50-,57-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Queensland
Curated by ChEMBL
| Assay Description
Displacement of [125I-C3a] from C3a receptor in human PBMC by scintillation counting |
J Med Chem 53: 4938-48 (2010)
Article DOI: 10.1021/jm1003705
BindingDB Entry DOI: 10.7270/Q2QR4X9F |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50520310
(CHEMBL4470864)Show SMILES Cc1cc(sc1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C25H28N4O3S/c1-16-15-20(21(17-9-4-2-5-10-17)18-11-6-3-7-12-18)33-22(16)23(30)29-19(24(31)32)13-8-14-28-25(26)27/h2-7,9-12,15,19,21H,8,13-14H2,1H3,(H,29,30)(H,31,32)(H4,26,27,28)/t19-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Antagonist at C3a receptor in human LAD2 cells assessed as inhibition of C3a-induced beta-hexosaminidase release preincubated for 30 mins followed by... |
J Med Chem 63: 529-541 (2020)
Article DOI: 10.1021/acs.jmedchem.9b00927
BindingDB Entry DOI: 10.7270/Q2377D3X |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50322621
((2S,5S,8S,14S,17S,20S,23S,26S,29S,32S,35S,41S,44S)...)Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |r,wU:63.69,40.47,99.102,29.31,12.16,4.4,119.123,wD:35.35,114.119,51.60,85.98,20.25,72.78,(55.75,-7.27,;55.7,-8.81,;57.01,-9.63,;54.34,-9.54,;54.29,-11.08,;52.93,-11.8,;51.62,-10.99,;51.67,-9.45,;50.26,-11.71,;48.96,-10.89,;47.6,-11.62,;47.54,-13.16,;46.29,-10.81,;46.34,-9.26,;47.7,-8.54,;47.75,-7,;49.01,-9.36,;44.93,-11.53,;43.63,-10.7,;43.67,-9.16,;42.27,-11.43,;42.21,-12.98,;43.53,-13.78,;43.47,-15.32,;44.77,-16.13,;44.71,-17.68,;40.96,-10.62,;39.61,-11.36,;39.56,-12.9,;38.31,-10.55,;38.35,-9,;39.71,-8.28,;36.94,-11.25,;35.64,-10.43,;35.7,-8.89,;34.29,-11.17,;34.24,-12.7,;32.98,-10.35,;31.62,-11.08,;31.56,-12.63,;30.31,-10.26,;30.37,-8.73,;31.73,-8.01,;31.77,-6.47,;33.13,-5.74,;33.19,-4.2,;34.55,-3.48,;31.88,-3.39,;28.95,-10.98,;27.65,-10.16,;27.69,-8.62,;26.29,-10.88,;26.23,-12.42,;27.54,-13.23,;28.9,-12.51,;30.21,-13.32,;30.16,-14.87,;31.44,-15.68,;28.8,-15.59,;27.48,-14.77,;24.98,-10.08,;23.62,-10.8,;23.57,-12.34,;22.31,-9.98,;22.36,-8.45,;23.72,-7.73,;23.77,-6.18,;25.13,-5.46,;25.18,-3.93,;20.96,-10.72,;19.65,-9.91,;19.71,-8.36,;18.29,-10.64,;18.24,-12.17,;19.54,-12.99,;19.5,-14.53,;20.8,-15.34,;20.75,-16.87,;16.98,-9.82,;15.63,-10.55,;15.57,-12.09,;14.31,-9.74,;12.95,-10.47,;11.65,-9.65,;11.7,-8.11,;10.29,-10.38,;10.23,-11.91,;11.49,-12.78,;12.95,-12.28,;13.87,-13.51,;12.99,-14.78,;13.35,-16.27,;12.23,-17.33,;10.74,-16.88,;10.39,-15.37,;11.52,-14.33,;8.98,-9.57,;7.62,-10.3,;7.58,-11.85,;6.32,-9.49,;4.94,-10.22,;6.35,-7.95,;7.72,-7.23,;9.11,-7.9,;10.17,-6.78,;9.45,-5.42,;9.98,-3.99,;8.99,-2.8,;7.47,-3.07,;6.95,-4.52,;7.93,-5.71,;55.59,-11.89,;55.54,-13.43,;56.95,-11.17,;58.26,-11.98,;58.21,-13.52,;59.62,-11.25,;59.67,-9.72,;60.93,-12.07,;62.29,-11.35,;62.34,-9.8,;63.7,-9.08,;63.75,-7.54,;65.1,-6.81,;65.15,-5.27,;63.84,-4.46,;66.51,-4.55,;63.59,-12.16,;64.95,-11.44,;63.54,-13.7,)| Show InChI InChI=1S/C86H134N26O18/c1-47(2)37-65(75(120)99-45-71(116)104-66(38-48(3)4)81(126)102-49(5)72(117)108-64(84(129)130)27-18-36-96-86(93)94)110-79(124)62(25-13-16-34-89)107-83(128)69(46-113)112-73(118)50(6)101-77(122)63(26-17-35-95-85(91)92)106-82(127)67(39-51-28-30-54(114)31-29-51)111-80(125)61(24-12-15-33-88)105-78(123)60(23-11-14-32-87)103-70(115)44-100-76(121)68(41-53-43-98-59-22-10-8-20-56(53)59)109-74(119)57(90)40-52-42-97-58-21-9-7-19-55(52)58/h7-10,19-22,28-31,42-43,47-50,57,60-69,97-98,113-114H,11-18,23-27,32-41,44-46,87-90H2,1-6H3,(H,99,120)(H,100,121)(H,101,122)(H,102,126)(H,103,115)(H,104,116)(H,105,123)(H,106,127)(H,107,128)(H,108,117)(H,109,119)(H,110,124)(H,111,125)(H,112,118)(H,129,130)(H4,91,92,95)(H4,93,94,96)/t49-,50-,57-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Queensland
Curated by ChEMBL
| Assay Description
Displacement of [125I-C3a] from C3a receptor in human PBMC by scintillation counting |
J Med Chem 53: 4938-48 (2010)
Article DOI: 10.1021/jm1003705
BindingDB Entry DOI: 10.7270/Q2QR4X9F |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50520310
(CHEMBL4470864)Show SMILES Cc1cc(sc1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C25H28N4O3S/c1-16-15-20(21(17-9-4-2-5-10-17)18-11-6-3-7-12-18)33-22(16)23(30)29-19(24(31)32)13-8-14-28-25(26)27/h2-7,9-12,15,19,21H,8,13-14H2,1H3,(H,29,30)(H,31,32)(H4,26,27,28)/t19-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Antagonist at C3a receptor in human LAD2 cells assessed as inhibition of C3a-induced beta-hexosaminidase release preincubated for 30 mins followed by... |
J Med Chem 63: 529-541 (2020)
Article DOI: 10.1021/acs.jmedchem.9b00927
BindingDB Entry DOI: 10.7270/Q2377D3X |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50520316
(CHEMBL4445758)Show SMILES Cc1cc(sc1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C(c1cccc(Cl)c1)c1cccc(Cl)c1 |r| Show InChI InChI=1S/C25H26Cl2N4O3S/c1-14-11-20(21(15-5-2-7-17(26)12-15)16-6-3-8-18(27)13-16)35-22(14)23(32)31-19(24(33)34)9-4-10-30-25(28)29/h2-3,5-8,11-13,19,21H,4,9-10H2,1H3,(H,31,32)(H,33,34)(H4,28,29,30)/t19-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of C3a-induced intracellular calcium release preincubated for 30 mins f... |
J Med Chem 63: 529-541 (2020)
Article DOI: 10.1021/acs.jmedchem.9b00927
BindingDB Entry DOI: 10.7270/Q2377D3X |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50520316
(CHEMBL4445758)Show SMILES Cc1cc(sc1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C(c1cccc(Cl)c1)c1cccc(Cl)c1 |r| Show InChI InChI=1S/C25H26Cl2N4O3S/c1-14-11-20(21(15-5-2-7-17(26)12-15)16-6-3-8-18(27)13-16)35-22(14)23(32)31-19(24(33)34)9-4-10-30-25(28)29/h2-3,5-8,11-13,19,21H,4,9-10H2,1H3,(H,31,32)(H,33,34)(H4,28,29,30)/t19-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3.20 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of C3a-induced intracellular calcium release preincubated for 30 mins f... |
J Med Chem 63: 529-541 (2020)
Article DOI: 10.1021/acs.jmedchem.9b00927
BindingDB Entry DOI: 10.7270/Q2377D3X |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50520305
(CHEMBL4559976)Show SMILES NC(=N)NCCC[C@H](NC(=O)c1ccc(s1)C(C1CCCCC1)c1ccccc1)C(O)=O |r| Show InChI InChI=1S/C24H32N4O3S/c25-24(26)27-15-7-12-18(23(30)31)28-22(29)20-14-13-19(32-20)21(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1,3-4,8-9,13-14,17-18,21H,2,5-7,10-12,15H2,(H,28,29)(H,30,31)(H4,25,26,27)/t18-,21?/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of C3a-induced intracellular calcium release preincubated for 30 mins f... |
J Med Chem 63: 529-541 (2020)
Article DOI: 10.1021/acs.jmedchem.9b00927
BindingDB Entry DOI: 10.7270/Q2377D3X |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50520305
(CHEMBL4559976)Show SMILES NC(=N)NCCC[C@H](NC(=O)c1ccc(s1)C(C1CCCCC1)c1ccccc1)C(O)=O |r| Show InChI InChI=1S/C24H32N4O3S/c25-24(26)27-15-7-12-18(23(30)31)28-22(29)20-14-13-19(32-20)21(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1,3-4,8-9,13-14,17-18,21H,2,5-7,10-12,15H2,(H,28,29)(H,30,31)(H4,25,26,27)/t18-,21?/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of C3a-induced intracellular calcium release preincubated for 30 mins f... |
J Med Chem 63: 529-541 (2020)
Article DOI: 10.1021/acs.jmedchem.9b00927
BindingDB Entry DOI: 10.7270/Q2377D3X |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50520309
(CHEMBL4576800)Show SMILES NC(=N)NCCC[C@H](NC(=O)c1ccc(s1)C(c1ccccc1)c1ccccc1)C(O)=O |r| Show InChI InChI=1S/C24H26N4O3S/c25-24(26)27-15-7-12-18(23(30)31)28-22(29)20-14-13-19(32-20)21(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,13-14,18,21H,7,12,15H2,(H,28,29)(H,30,31)(H4,25,26,27)/t18-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Antagonist at C3a receptor in human LAD2 cells assessed as inhibition of C3a-induced beta-hexosaminidase release preincubated for 30 mins followed by... |
J Med Chem 63: 529-541 (2020)
Article DOI: 10.1021/acs.jmedchem.9b00927
BindingDB Entry DOI: 10.7270/Q2377D3X |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50520309
(CHEMBL4576800)Show SMILES NC(=N)NCCC[C@H](NC(=O)c1ccc(s1)C(c1ccccc1)c1ccccc1)C(O)=O |r| Show InChI InChI=1S/C24H26N4O3S/c25-24(26)27-15-7-12-18(23(30)31)28-22(29)20-14-13-19(32-20)21(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,13-14,18,21H,7,12,15H2,(H,28,29)(H,30,31)(H4,25,26,27)/t18-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Antagonist at C3a receptor in human LAD2 cells assessed as inhibition of C3a-induced beta-hexosaminidase release preincubated for 30 mins followed by... |
J Med Chem 63: 529-541 (2020)
Article DOI: 10.1021/acs.jmedchem.9b00927
BindingDB Entry DOI: 10.7270/Q2377D3X |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50389002
(CHEMBL2064017)Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |r,wU:107.123,89.91,122.129,67.76,42.49,29.33,12.16,4.4,133.138,wD:93.107,78.87,53.65,37.37,20.25,128.134,(51.04,2.49,;51.04,.95,;52.38,.19,;49.71,.18,;49.71,-1.36,;48.38,-2.14,;47.04,-1.38,;47.04,.17,;45.72,-2.15,;44.38,-1.37,;43.04,-2.16,;43.05,-3.68,;41.71,-1.38,;41.71,.15,;43.04,.92,;43.04,2.46,;44.37,.15,;40.38,-2.15,;39.04,-1.39,;39.04,.15,;37.71,-2.16,;37.71,-3.7,;39.05,-4.47,;39.05,-6.01,;40.39,-6.77,;40.39,-8.31,;36.37,-1.39,;35.04,-2.17,;35.05,-3.71,;33.71,-1.41,;33.71,.14,;35.03,.91,;36.37,.15,;35.03,2.45,;32.37,-2.18,;31.04,-1.41,;31.03,.13,;29.71,-2.18,;29.71,-3.72,;28.37,-1.41,;27.05,-2.19,;27.05,-3.73,;25.71,-1.42,;25.71,.11,;27.03,.88,;27.03,2.43,;28.36,3.21,;28.36,4.75,;27.02,5.51,;29.69,5.52,;24.38,-2.19,;23.04,-1.43,;23.04,.12,;21.71,-2.2,;21.71,-3.74,;23.05,-4.51,;24.45,-3.87,;25.49,-5.02,;24.72,-6.35,;25.2,-7.82,;24.18,-8.97,;22.67,-8.65,;22.19,-7.19,;23.22,-6.04,;20.38,-1.43,;19.05,-2.21,;19.05,-3.75,;17.71,-1.44,;17.71,.1,;19.04,.87,;19.03,2.4,;20.36,3.17,;20.36,4.72,;19.02,5.49,;21.69,5.49,;16.38,-2.21,;15.04,-1.45,;15.04,.09,;13.71,-2.22,;13.72,-3.76,;15.05,-4.53,;15.05,-6.07,;16.39,-6.83,;16.39,-8.37,;15.06,-9.14,;17.73,-9.14,;12.37,-1.45,;11.04,-2.23,;11.04,-3.76,;9.7,-1.45,;8.38,-2.23,;7.04,-1.46,;7.04,.07,;5.71,-2.24,;5.71,-3.78,;7.05,-4.54,;8.45,-3.92,;9.49,-5.06,;8.72,-6.39,;9.2,-7.86,;8.17,-9.01,;6.67,-8.69,;6.19,-7.22,;7.21,-6.08,;4.38,-1.47,;3.05,-2.25,;3.05,-3.79,;1.71,-1.48,;1.7,.07,;3.03,.84,;4.44,.21,;5.47,1.36,;4.7,2.69,;5.17,4.16,;4.13,5.3,;2.63,4.97,;2.15,3.51,;3.2,2.37,;.39,-2.25,;-.94,-1.49,;-2.27,-2.26,;-.95,.05,;9.7,.08,;8.36,.85,;11.04,.85,;51.04,-2.13,;51.05,-3.67,;52.38,-1.36,;53.72,-2.12,;53.72,-3.67,;55.04,-1.35,;55.04,.19,;56.38,-2.11,;57.71,-1.34,;57.7,.19,;59.04,.97,;59.04,2.51,;60.36,3.28,;60.36,4.82,;59.03,5.59,;61.7,5.6,;59.05,-2.11,;60.38,-1.33,;59.05,-3.65,)| Show InChI InChI=1S/C93H141N31O20/c1-47(2)37-67(78(132)110-46-73(127)114-68(38-48(3)4)83(137)112-49(5)76(130)119-66(89(143)144)31-20-36-106-93(101)102)121-81(135)62(27-15-16-32-94)116-86(140)72(42-74(128)129)120-77(131)50(6)111-79(133)63(28-17-33-103-90(95)96)117-85(139)70(40-54-44-108-60-25-13-10-22-57(54)60)122-82(136)64(29-18-34-104-91(97)98)115-80(134)65(30-19-35-105-92(99)100)118-88(142)75(51(7)125)124-87(141)71(41-55-45-109-61-26-14-11-23-58(55)61)123-84(138)69(113-52(8)126)39-53-43-107-59-24-12-9-21-56(53)59/h9-14,21-26,43-45,47-51,62-72,75,107-109,125H,15-20,27-42,46,94H2,1-8H3,(H,110,132)(H,111,133)(H,112,137)(H,113,126)(H,114,127)(H,115,134)(H,116,140)(H,117,139)(H,118,142)(H,119,130)(H,120,131)(H,121,135)(H,122,136)(H,123,138)(H,124,141)(H,128,129)(H,143,144)(H4,95,96,103)(H4,97,98,104)(H4,99,100,105)(H4,101,102,106)/t49-,50-,51+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,75-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.57 | n/a | n/a | n/a | n/a | n/a | n/a |
Princeton University
Curated by ChEMBL
| Assay Description
Antagonist activity at human C3a receptor expressed in RBL-2H3 cells assessed as beta-hexosaminidase activity in cell supernatant compound preincubat... |
J Med Chem 55: 4159-68 (2012)
Article DOI: 10.1021/jm201609k
BindingDB Entry DOI: 10.7270/Q24F1RS4 |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50499169
(CHEMBL3735507)Show SMILES CC[C@H](C)[C@H](NC(=O)c1cncc(Br)c1)c1nc(co1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r| Show InChI InChI=1S/C21H28BrN7O5/c1-3-11(2)16(29-17(30)12-7-13(22)9-25-8-12)19-28-15(10-34-19)18(31)27-14(20(32)33)5-4-6-26-21(23)24/h7-11,14,16H,3-6H2,1-2H3,(H,27,31)(H,29,30)(H,32,33)(H4,23,24,26)/t11-,14-,16-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Queensland
Curated by ChEMBL
| Assay Description
Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis |
Bioorg Med Chem Lett 25: 5604-8 (2015)
Article DOI: 10.1016/j.bmcl.2015.10.038
BindingDB Entry DOI: 10.7270/Q2Q2437Q |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50499169
(CHEMBL3735507)Show SMILES CC[C@H](C)[C@H](NC(=O)c1cncc(Br)c1)c1nc(co1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r| Show InChI InChI=1S/C21H28BrN7O5/c1-3-11(2)16(29-17(30)12-7-13(22)9-25-8-12)19-28-15(10-34-19)18(31)27-14(20(32)33)5-4-6-26-21(23)24/h7-11,14,16H,3-6H2,1-2H3,(H,27,31)(H,29,30)(H,32,33)(H4,23,24,26)/t11-,14-,16-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Queensland
Curated by ChEMBL
| Assay Description
Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis |
Bioorg Med Chem Lett 25: 5604-8 (2015)
Article DOI: 10.1016/j.bmcl.2015.10.038
BindingDB Entry DOI: 10.7270/Q2Q2437Q |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50389005
(CHEMBL2064014)Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |r,wU:106.122,88.90,121.128,66.75,41.48,29.33,12.16,4.4,135.140,wD:92.106,77.86,52.64,37.37,124.131,20.25,130.136,(47.41,2.03,;47.43,.49,;48.77,-.28,;46.1,-.29,;46.11,-1.83,;44.78,-2.61,;43.45,-1.85,;43.44,-.31,;42.12,-2.62,;40.77,-1.87,;39.45,-2.65,;39.46,-4.18,;38.11,-1.88,;38.1,-.35,;39.43,.44,;39.42,1.98,;40.77,-.33,;36.79,-2.66,;35.44,-1.9,;35.43,-.36,;34.11,-2.67,;34.12,-4.22,;35.46,-4.98,;35.47,-6.52,;36.81,-7.28,;36.82,-8.82,;32.78,-1.92,;31.45,-2.7,;31.46,-4.24,;30.11,-1.94,;30.1,-.4,;31.43,.38,;32.77,-.38,;31.42,1.92,;28.79,-2.71,;27.44,-1.95,;27.43,-.41,;26.11,-2.73,;24.77,-1.98,;23.45,-2.75,;23.46,-4.29,;22.11,-1.99,;22.1,-.46,;23.43,.33,;23.42,1.87,;24.74,2.65,;24.73,4.18,;23.4,4.95,;26.06,4.97,;20.79,-2.77,;19.44,-2,;19.43,-.47,;18.11,-2.78,;18.12,-4.33,;19.47,-5.09,;20.86,-4.45,;21.91,-5.59,;21.14,-6.93,;21.63,-8.39,;20.61,-9.54,;19.1,-9.23,;18.61,-7.76,;19.63,-6.62,;16.77,-2.03,;15.44,-2.8,;15.46,-4.34,;14.11,-2.04,;14.1,-.51,;15.43,.28,;15.41,1.81,;16.74,2.59,;16.73,4.13,;15.4,4.89,;18.06,4.92,;12.79,-2.82,;11.44,-2.06,;11.43,-.52,;10.11,-2.84,;10.12,-4.38,;11.47,-5.15,;11.47,-6.68,;12.81,-7.44,;12.83,-8.98,;11.5,-9.76,;14.15,-9.75,;8.77,-2.08,;7.45,-2.85,;7.46,-4.4,;6.11,-2.1,;4.78,-2.88,;3.44,-2.11,;3.43,-.58,;2.12,-2.89,;2.13,-4.43,;3.46,-5.2,;4.86,-4.56,;5.9,-5.7,;5.15,-7.03,;5.63,-8.49,;4.61,-9.65,;3.09,-9.34,;2.61,-7.87,;3.64,-6.73,;.77,-2.13,;-.56,-2.91,;-.54,-4.45,;-1.89,-2.15,;-1.9,-.62,;-.57,.17,;.84,-.45,;1.86,.7,;1.08,2.03,;1.54,3.5,;.51,4.64,;-.99,4.3,;-1.47,2.84,;-.42,1.7,;-3.22,-2.93,;-4.55,-2.17,;-5.87,-2.94,;-4.56,-.63,;6.1,-.57,;4.75,.21,;7.42,.22,;26.12,-4.27,;24.79,-5.05,;27.46,-5.04,;47.44,-2.59,;47.46,-4.13,;48.77,-1.81,;50.12,-2.57,;50.13,-4.11,;51.45,-1.79,;51.44,-.25,;52.79,-2.55,;54.12,-1.78,;54.1,-.24,;55.43,.54,;55.42,2.09,;56.74,2.87,;56.73,4.4,;55.4,5.17,;58.06,5.18,;55.44,-2.54,;56.77,-1.76,;55.46,-4.07,)| Show InChI InChI=1S/C94H143N31O21/c1-47(2)37-67(78(133)111-46-73(129)114-68(38-48(3)4)83(138)112-49(5)77(132)119-66(90(145)146)31-20-36-107-94(102)103)120-80(135)62(27-15-16-32-95)116-86(141)72(42-74(130)131)123-89(144)76(51(7)127)124-82(137)65(30-19-35-106-93(100)101)117-85(140)70(40-54-44-109-60-25-13-10-22-57(54)60)121-81(136)63(28-17-33-104-91(96)97)115-79(134)64(29-18-34-105-92(98)99)118-88(143)75(50(6)126)125-87(142)71(41-55-45-110-61-26-14-11-23-58(55)61)122-84(139)69(113-52(8)128)39-53-43-108-59-24-12-9-21-56(53)59/h9-14,21-26,43-45,47-51,62-72,75-76,108-110,126-127H,15-20,27-42,46,95H2,1-8H3,(H,111,133)(H,112,138)(H,113,128)(H,114,129)(H,115,134)(H,116,141)(H,117,140)(H,118,143)(H,119,132)(H,120,135)(H,121,136)(H,122,139)(H,123,144)(H,124,137)(H,125,142)(H,130,131)(H,145,146)(H4,96,97,104)(H4,98,99,105)(H4,100,101,106)(H4,102,103,107)/t49-,50+,51+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,75-,76-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.01 | n/a | n/a | n/a | n/a | n/a | n/a |
Princeton University
Curated by ChEMBL
| Assay Description
Antagonist activity at human C3a receptor expressed in RBL-2H3 cells assessed as beta-hexosaminidase activity in cell supernatant compound preincubat... |
J Med Chem 55: 4159-68 (2012)
Article DOI: 10.1021/jm201609k
BindingDB Entry DOI: 10.7270/Q24F1RS4 |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50520303
(CHEMBL4459830)Show SMILES NC(=N)NCCC[C@H](NC(=O)c1ccc(s1)C(c1cccc(Cl)c1)c1cccc(Cl)c1)C(O)=O |r| Show InChI InChI=1S/C24H24Cl2N4O3S/c25-16-6-1-4-14(12-16)21(15-5-2-7-17(26)13-15)19-9-10-20(34-19)22(31)30-18(23(32)33)8-3-11-29-24(27)28/h1-2,4-7,9-10,12-13,18,21H,3,8,11H2,(H,30,31)(H,32,33)(H4,27,28,29)/t18-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of C3a-induced intracellular calcium release preincubated for 30 mins f... |
J Med Chem 63: 529-541 (2020)
Article DOI: 10.1021/acs.jmedchem.9b00927
BindingDB Entry DOI: 10.7270/Q2377D3X |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50520303
(CHEMBL4459830)Show SMILES NC(=N)NCCC[C@H](NC(=O)c1ccc(s1)C(c1cccc(Cl)c1)c1cccc(Cl)c1)C(O)=O |r| Show InChI InChI=1S/C24H24Cl2N4O3S/c25-16-6-1-4-14(12-16)21(15-5-2-7-17(26)13-15)19-9-10-20(34-19)22(31)30-18(23(32)33)8-3-11-29-24(27)28/h1-2,4-7,9-10,12-13,18,21H,3,8,11H2,(H,30,31)(H,32,33)(H4,27,28,29)/t18-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 6.30 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of C3a-induced intracellular calcium release preincubated for 30 mins f... |
J Med Chem 63: 529-541 (2020)
Article DOI: 10.1021/acs.jmedchem.9b00927
BindingDB Entry DOI: 10.7270/Q2377D3X |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50028695
(CHEMBL3342688)Show SMILES NC(=N)NCCC[C@H](NC(=O)c1c[nH]c(n1)C(c1ccccc1)c1ccccc1)C(O)=O |r| Show InChI InChI=1S/C23H26N6O3/c24-23(25)26-13-7-12-17(22(31)32)29-21(30)18-14-27-20(28-18)19(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-6,8-11,14,17,19H,7,12-13H2,(H,27,28)(H,29,30)(H,31,32)(H4,24,25,26)/t17-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6.30 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Queensland
Curated by ChEMBL
| Assay Description
Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method |
J Med Chem 57: 8459-70 (2014)
Article DOI: 10.1021/jm500956p
BindingDB Entry DOI: 10.7270/Q21R6S3N |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50028695
(CHEMBL3342688)Show SMILES NC(=N)NCCC[C@H](NC(=O)c1c[nH]c(n1)C(c1ccccc1)c1ccccc1)C(O)=O |r| Show InChI InChI=1S/C23H26N6O3/c24-23(25)26-13-7-12-17(22(31)32)29-21(30)18-14-27-20(28-18)19(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-6,8-11,14,17,19H,7,12-13H2,(H,27,28)(H,29,30)(H,31,32)(H4,24,25,26)/t17-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6.31 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Queensland
Curated by ChEMBL
| Assay Description
Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method |
J Med Chem 57: 8459-70 (2014)
Article DOI: 10.1021/jm500956p
BindingDB Entry DOI: 10.7270/Q21R6S3N |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50520310
(CHEMBL4470864)Show SMILES Cc1cc(sc1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C25H28N4O3S/c1-16-15-20(21(17-9-4-2-5-10-17)18-11-6-3-7-12-18)33-22(16)23(30)29-19(24(31)32)13-8-14-28-25(26)27/h2-7,9-12,15,19,21H,8,13-14H2,1H3,(H,29,30)(H,31,32)(H4,26,27,28)/t19-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of C3a-induced intracellular calcium release preincubated for 30 mins f... |
J Med Chem 63: 529-541 (2020)
Article DOI: 10.1021/acs.jmedchem.9b00927
BindingDB Entry DOI: 10.7270/Q2377D3X |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50520310
(CHEMBL4470864)Show SMILES Cc1cc(sc1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C25H28N4O3S/c1-16-15-20(21(17-9-4-2-5-10-17)18-11-6-3-7-12-18)33-22(16)23(30)29-19(24(31)32)13-8-14-28-25(26)27/h2-7,9-12,15,19,21H,8,13-14H2,1H3,(H,29,30)(H,31,32)(H4,26,27,28)/t19-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of C3a-induced intracellular calcium release preincubated for 30 mins f... |
J Med Chem 63: 529-541 (2020)
Article DOI: 10.1021/acs.jmedchem.9b00927
BindingDB Entry DOI: 10.7270/Q2377D3X |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50389000
(CHEMBL2064015)Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |r,wU:107.123,89.91,122.129,67.76,42.49,29.34,12.16,4.4,136.141,wD:93.107,78.87,53.65,38.38,125.132,20.25,131.137,(45.2,-15.66,;45.17,-17.2,;46.5,-17.99,;43.83,-17.95,;43.8,-19.49,;42.46,-20.24,;41.14,-19.45,;41.16,-17.91,;39.79,-20.2,;38.47,-19.4,;37.13,-20.16,;37.1,-21.7,;35.8,-19.37,;35.83,-17.82,;37.17,-17.07,;37.2,-15.54,;38.5,-17.87,;34.46,-20.12,;33.14,-19.32,;33.16,-17.79,;31.79,-20.07,;31.77,-21.61,;33.09,-22.4,;33.07,-23.95,;34.39,-24.73,;34.36,-26.28,;30.47,-19.28,;29.13,-20.03,;29.11,-21.57,;27.81,-19.24,;27.83,-17.7,;29.18,-16.95,;29.2,-15.41,;27.88,-14.62,;30.54,-14.66,;26.47,-19.99,;25.14,-19.2,;25.16,-17.66,;23.79,-19.95,;22.48,-19.15,;21.13,-19.91,;21.11,-21.45,;19.81,-19.12,;19.83,-17.58,;21.18,-16.82,;21.2,-15.29,;22.55,-14.54,;22.57,-13,;21.25,-12.21,;23.92,-12.25,;18.46,-19.87,;17.14,-19.07,;17.16,-17.53,;15.79,-19.82,;15.77,-21.36,;17.1,-22.15,;18.51,-21.55,;19.52,-22.7,;18.73,-24.03,;19.18,-25.5,;18.13,-26.63,;16.63,-26.28,;16.18,-24.81,;17.23,-23.69,;14.47,-19.03,;13.13,-19.78,;13.11,-21.32,;11.81,-18.99,;11.83,-17.45,;13.18,-16.7,;13.2,-15.16,;14.55,-14.41,;14.57,-12.88,;13.25,-12.08,;15.92,-12.12,;10.46,-19.74,;9.14,-18.95,;9.16,-17.4,;7.79,-19.7,;7.77,-21.23,;9.09,-22.03,;9.07,-23.56,;10.39,-24.35,;10.37,-25.9,;9.02,-26.65,;11.69,-26.68,;6.47,-18.9,;5.13,-19.65,;5.11,-21.2,;3.81,-18.87,;2.46,-19.62,;1.15,-18.82,;1.17,-17.29,;-.2,-19.57,;-.23,-21.11,;1.09,-21.9,;2.51,-21.29,;3.52,-22.45,;2.73,-23.78,;3.18,-25.25,;2.13,-26.37,;.63,-26.03,;.18,-24.56,;1.23,-23.44,;-1.53,-18.78,;-2.87,-19.52,;-2.89,-21.07,;-4.19,-18.74,;-4.17,-17.2,;-2.82,-16.45,;-1.43,-17.1,;-.37,-15.97,;-1.12,-14.63,;-.63,-13.17,;-1.64,-12.01,;-3.15,-12.3,;-3.65,-13.76,;-2.63,-14.92,;-5.54,-19.49,;-6.87,-18.72,;-8.2,-19.5,;-6.88,-17.18,;3.83,-17.32,;2.51,-16.53,;5.18,-16.57,;23.77,-21.48,;22.42,-22.24,;25.09,-22.28,;45.12,-20.28,;45.1,-21.82,;46.47,-19.53,;47.79,-20.32,;47.77,-21.87,;49.14,-19.57,;49.16,-18.04,;50.46,-20.37,;51.8,-19.62,;51.83,-18.08,;53.17,-17.32,;53.2,-15.79,;54.54,-15.04,;54.57,-13.5,;53.25,-12.71,;55.91,-12.75,;53.12,-20.41,;54.47,-19.66,;53.1,-21.95,)| Show InChI InChI=1S/C95H145N31O21/c1-48(2)39-69(79(134)112-47-74(130)115-70(40-49(3)4)85(140)113-50(5)78(133)121-68(91(146)147)31-20-38-108-95(103)104)122-81(136)63(27-15-16-34-96)116-83(138)67(32-33-75(131)132)120-90(145)76(51(6)127)125-84(139)66(30-19-37-107-94(101)102)118-87(142)72(42-55-45-110-61-25-13-10-22-58(55)61)123-82(137)64(28-17-35-105-92(97)98)117-80(135)65(29-18-36-106-93(99)100)119-89(144)77(52(7)128)126-88(143)73(43-56-46-111-62-26-14-11-23-59(56)62)124-86(141)71(114-53(8)129)41-54-44-109-60-24-12-9-21-57(54)60/h9-14,21-26,44-46,48-52,63-73,76-77,109-111,127-128H,15-20,27-43,47,96H2,1-8H3,(H,112,134)(H,113,140)(H,114,129)(H,115,130)(H,116,138)(H,117,135)(H,118,142)(H,119,144)(H,120,145)(H,121,133)(H,122,136)(H,123,137)(H,124,141)(H,125,139)(H,126,143)(H,131,132)(H,146,147)(H4,97,98,105)(H4,99,100,106)(H4,101,102,107)(H4,103,104,108)/t50-,51+,52+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,76-,77-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 7.76 | n/a | n/a | n/a | n/a | n/a | n/a |
Princeton University
Curated by ChEMBL
| Assay Description
Antagonist activity at human C3a receptor expressed in RBL-2H3 cells assessed as beta-hexosaminidase activity in cell supernatant compound preincubat... |
J Med Chem 55: 4159-68 (2012)
Article DOI: 10.1021/jm201609k
BindingDB Entry DOI: 10.7270/Q24F1RS4 |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50028698
(CHEMBL3342676)Show SMILES NC(=N)NCCC[C@H](NC(=O)CSCC(c1ccccc1)c1ccccc1)C(O)=O |r| Show InChI InChI=1S/C22H28N4O3S/c23-22(24)25-13-7-12-19(21(28)29)26-20(27)15-30-14-18(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,26,27)(H,28,29)(H4,23,24,25)/t19-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 7.90 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Queensland
Curated by ChEMBL
| Assay Description
Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method |
J Med Chem 57: 8459-70 (2014)
Article DOI: 10.1021/jm500956p
BindingDB Entry DOI: 10.7270/Q21R6S3N |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50520304
(CHEMBL4459627)Show SMILES Cc1cc(sc1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C25H26Cl2N4O3S/c1-14-13-20(21(15-4-8-17(26)9-5-15)16-6-10-18(27)11-7-16)35-22(14)23(32)31-19(24(33)34)3-2-12-30-25(28)29/h4-11,13,19,21H,2-3,12H2,1H3,(H,31,32)(H,33,34)(H4,28,29,30)/t19-/m0/s1 | PDB
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TBA
Curated by ChEMBL
| Assay Description
Antagonist at C3a receptor in human LAD2 cells assessed as inhibition of C3a-induced beta-hexosaminidase release preincubated for 30 mins followed by... |
J Med Chem 63: 529-541 (2020)
Article DOI: 10.1021/acs.jmedchem.9b00927
BindingDB Entry DOI: 10.7270/Q2377D3X |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50520304
(CHEMBL4459627)Show SMILES Cc1cc(sc1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C25H26Cl2N4O3S/c1-14-13-20(21(15-4-8-17(26)9-5-15)16-6-10-18(27)11-7-16)35-22(14)23(32)31-19(24(33)34)3-2-12-30-25(28)29/h4-11,13,19,21H,2-3,12H2,1H3,(H,31,32)(H,33,34)(H4,28,29,30)/t19-/m0/s1 | PDB
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TBA
Curated by ChEMBL
| Assay Description
Antagonist at C3a receptor in human LAD2 cells assessed as inhibition of C3a-induced beta-hexosaminidase release preincubated for 30 mins followed by... |
J Med Chem 63: 529-541 (2020)
Article DOI: 10.1021/acs.jmedchem.9b00927
BindingDB Entry DOI: 10.7270/Q2377D3X |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50028698
(CHEMBL3342676)Show SMILES NC(=N)NCCC[C@H](NC(=O)CSCC(c1ccccc1)c1ccccc1)C(O)=O |r| Show InChI InChI=1S/C22H28N4O3S/c23-22(24)25-13-7-12-19(21(28)29)26-20(27)15-30-14-18(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,26,27)(H,28,29)(H4,23,24,25)/t19-/m0/s1 | PDB
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| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Queensland
Curated by ChEMBL
| Assay Description
Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method |
J Med Chem 57: 8459-70 (2014)
Article DOI: 10.1021/jm500956p
BindingDB Entry DOI: 10.7270/Q21R6S3N |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50462106
(CHEMBL3736108)Show SMILES CC(C)C[C@H](NC(=O)c1c[nH]c2ccccc12)c1nc(co1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r| Show InChI InChI=1S/C24H31N7O5/c1-13(2)10-18(30-20(32)15-11-28-16-7-4-3-6-14(15)16)22-31-19(12-36-22)21(33)29-17(23(34)35)8-5-9-27-24(25)26/h3-4,6-7,11-13,17-18,28H,5,8-10H2,1-2H3,(H,29,33)(H,30,32)(H,34,35)(H4,25,26,27)/t17-,18-/m0/s1 | PDB
Reactome pathway
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| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Queensland
Curated by ChEMBL
| Assay Description
Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis |
Bioorg Med Chem Lett 25: 5604-8 (2015)
Article DOI: 10.1016/j.bmcl.2015.10.038
BindingDB Entry DOI: 10.7270/Q2Q2437Q |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50389001
(CHEMBL2064016)Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |r,wU:106.122,88.90,121.128,66.75,41.48,29.33,12.16,4.4,132.137,wD:92.106,77.86,52.64,20.25,127.133,(46.53,-33.52,;46.54,-35.05,;47.87,-35.82,;45.2,-35.82,;45.2,-37.36,;43.87,-38.13,;42.54,-37.36,;42.54,-35.82,;41.21,-38.14,;39.87,-37.37,;38.53,-38.13,;38.54,-39.67,;37.2,-37.37,;37.2,-35.83,;38.54,-35.05,;38.54,-33.51,;39.87,-35.83,;35.87,-38.13,;34.54,-37.36,;34.53,-35.83,;33.2,-38.13,;33.2,-39.67,;34.53,-40.44,;34.54,-41.98,;35.87,-42.75,;35.87,-44.29,;31.87,-37.36,;30.54,-38.13,;30.54,-39.67,;29.2,-37.37,;29.2,-35.84,;30.53,-35.05,;31.86,-35.83,;30.53,-33.53,;27.87,-38.13,;26.53,-37.36,;26.53,-35.82,;25.2,-38.14,;23.87,-37.36,;22.54,-38.14,;22.54,-39.68,;21.2,-37.37,;21.2,-35.83,;22.53,-35.05,;22.53,-33.52,;23.86,-32.75,;23.86,-31.21,;22.53,-30.44,;25.2,-30.43,;19.87,-38.14,;18.54,-37.37,;18.54,-35.83,;17.2,-38.14,;17.2,-39.68,;18.54,-40.45,;19.94,-39.82,;20.97,-40.96,;20.21,-42.3,;20.68,-43.76,;19.65,-44.91,;18.15,-44.59,;17.67,-43.12,;18.7,-41.98,;15.87,-37.37,;14.54,-38.14,;14.54,-39.68,;13.21,-37.37,;13.21,-35.83,;14.53,-35.06,;14.53,-33.52,;15.87,-32.75,;15.86,-31.21,;14.53,-30.44,;17.2,-30.44,;11.87,-38.14,;10.53,-37.37,;10.53,-35.83,;9.2,-38.15,;9.2,-39.68,;10.54,-40.45,;10.54,-41.99,;11.87,-42.76,;11.87,-44.3,;10.54,-45.07,;13.2,-45.07,;7.87,-37.37,;6.53,-38.14,;6.53,-39.68,;5.2,-37.37,;3.87,-38.14,;2.54,-37.37,;2.54,-35.83,;1.2,-38.15,;1.21,-39.69,;2.54,-40.45,;3.94,-39.83,;4.97,-40.97,;4.2,-42.3,;4.68,-43.77,;3.65,-44.91,;2.15,-44.6,;1.67,-43.13,;2.69,-41.98,;-.13,-37.37,;-1.47,-38.15,;-1.47,-39.69,;-2.8,-37.38,;-2.8,-35.84,;-1.47,-35.06,;-.06,-35.7,;.97,-34.55,;.2,-33.21,;.67,-31.75,;-.36,-30.61,;-1.86,-30.93,;-2.34,-32.39,;-1.31,-33.54,;-4.13,-38.14,;-5.46,-37.38,;-6.78,-38.15,;-5.46,-35.84,;5.2,-35.84,;3.87,-35.06,;6.54,-35.06,;46.53,-38.13,;46.53,-39.67,;47.87,-37.36,;49.21,-38.13,;49.2,-39.67,;50.54,-37.35,;50.53,-35.83,;51.87,-38.13,;53.21,-37.35,;53.21,-35.82,;54.53,-35.05,;54.53,-33.51,;55.87,-32.74,;55.87,-31.19,;54.53,-30.43,;57.2,-30.43,;54.54,-38.14,;55.87,-37.36,;54.53,-39.66,)| Show InChI InChI=1S/C92H139N31O20/c1-47(2)36-66(78(132)110-46-72(126)113-67(37-48(3)4)82(136)111-49(5)76(130)119-65(88(142)143)30-19-35-105-92(100)101)120-80(134)62(26-14-15-31-93)117-85(139)71(41-74(128)129)114-73(127)45-109-77(131)61(27-16-32-102-89(94)95)115-84(138)69(39-53-43-107-59-24-12-9-21-56(53)59)121-81(135)63(28-17-33-103-90(96)97)116-79(133)64(29-18-34-104-91(98)99)118-87(141)75(50(6)124)123-86(140)70(40-54-44-108-60-25-13-10-22-57(54)60)122-83(137)68(112-51(7)125)38-52-42-106-58-23-11-8-20-55(52)58/h8-13,20-25,42-44,47-50,61-71,75,106-108,124H,14-19,26-41,45-46,93H2,1-7H3,(H,109,131)(H,110,132)(H,111,136)(H,112,125)(H,113,126)(H,114,127)(H,115,138)(H,116,133)(H,117,139)(H,118,141)(H,119,130)(H,120,134)(H,121,135)(H,122,137)(H,123,140)(H,128,129)(H,142,143)(H4,94,95,102)(H4,96,97,103)(H4,98,99,104)(H4,100,101,105)/t49-,50+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,75-/m0/s1 | PDB
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| n/a | n/a | 9.12 | n/a | n/a | n/a | n/a | n/a | n/a |
Princeton University
Curated by ChEMBL
| Assay Description
Antagonist activity at human C3a receptor expressed in RBL-2H3 cells assessed as beta-hexosaminidase activity in cell supernatant compound preincubat... |
J Med Chem 55: 4159-68 (2012)
Article DOI: 10.1021/jm201609k
BindingDB Entry DOI: 10.7270/Q24F1RS4 |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50462106
(CHEMBL3736108)Show SMILES CC(C)C[C@H](NC(=O)c1c[nH]c2ccccc12)c1nc(co1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r| Show InChI InChI=1S/C24H31N7O5/c1-13(2)10-18(30-20(32)15-11-28-16-7-4-3-6-14(15)16)22-31-19(12-36-22)21(33)29-17(23(34)35)8-5-9-27-24(25)26/h3-4,6-7,11-13,17-18,28H,5,8-10H2,1-2H3,(H,29,33)(H,30,32)(H,34,35)(H4,25,26,27)/t17-,18-/m0/s1 | PDB
Reactome pathway
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| n/a | n/a | 9.30 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Queensland
Curated by ChEMBL
| Assay Description
Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis |
Bioorg Med Chem Lett 25: 5604-8 (2015)
Article DOI: 10.1016/j.bmcl.2015.10.038
BindingDB Entry DOI: 10.7270/Q2Q2437Q |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50028696
(CHEMBL3342689)Show SMILES Cc1[nH]c(nc1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C24H28N6O3/c1-15-20(22(31)29-18(23(32)33)13-8-14-27-24(25)26)30-21(28-15)19(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,18-19H,8,13-14H2,1H3,(H,28,30)(H,29,31)(H,32,33)(H4,25,26,27)/t18-/m0/s1 | PDB
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| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Queensland
Curated by ChEMBL
| Assay Description
Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method |
J Med Chem 57: 8459-70 (2014)
Article DOI: 10.1021/jm500956p
BindingDB Entry DOI: 10.7270/Q21R6S3N |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50499167
(CHEMBL3735614)Show SMILES NC(=O)NCCC[C@H](NC(=O)COCC(c1ccccc1)c1ccccc1)C(O)=O |r| Show InChI InChI=1S/C22H27N3O5/c23-22(29)24-13-7-12-19(21(27)28)25-20(26)15-30-14-18(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,25,26)(H,27,28)(H3,23,24,29)/t19-/m0/s1 | PDB
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The University of Queensland
Curated by ChEMBL
| Assay Description
Displacement of [125I]-C3a from human C3aR expressed in rat RBL-2H3 cells |
Bioorg Med Chem Lett 25: 5604-8 (2015)
Article DOI: 10.1016/j.bmcl.2015.10.038
BindingDB Entry DOI: 10.7270/Q2Q2437Q |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50520304
(CHEMBL4459627)Show SMILES Cc1cc(sc1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C25H26Cl2N4O3S/c1-14-13-20(21(15-4-8-17(26)9-5-15)16-6-10-18(27)11-7-16)35-22(14)23(32)31-19(24(33)34)3-2-12-30-25(28)29/h4-11,13,19,21H,2-3,12H2,1H3,(H,31,32)(H,33,34)(H4,28,29,30)/t19-/m0/s1 | PDB
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TBA
Curated by ChEMBL
| Assay Description
Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of C3a-induced intracellular calcium release preincubated for 30 mins f... |
J Med Chem 63: 529-541 (2020)
Article DOI: 10.1021/acs.jmedchem.9b00927
BindingDB Entry DOI: 10.7270/Q2377D3X |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50520304
(CHEMBL4459627)Show SMILES Cc1cc(sc1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C25H26Cl2N4O3S/c1-14-13-20(21(15-4-8-17(26)9-5-15)16-6-10-18(27)11-7-16)35-22(14)23(32)31-19(24(33)34)3-2-12-30-25(28)29/h4-11,13,19,21H,2-3,12H2,1H3,(H,31,32)(H,33,34)(H4,28,29,30)/t19-/m0/s1 | PDB
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TBA
Curated by ChEMBL
| Assay Description
Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of C3a-induced intracellular calcium release preincubated for 30 mins f... |
J Med Chem 63: 529-541 (2020)
Article DOI: 10.1021/acs.jmedchem.9b00927
BindingDB Entry DOI: 10.7270/Q2377D3X |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50028696
(CHEMBL3342689)Show SMILES Cc1[nH]c(nc1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C24H28N6O3/c1-15-20(22(31)29-18(23(32)33)13-8-14-27-24(25)26)30-21(28-15)19(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,18-19H,8,13-14H2,1H3,(H,28,30)(H,29,31)(H,32,33)(H4,25,26,27)/t18-/m0/s1 | PDB
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The University of Queensland
Curated by ChEMBL
| Assay Description
Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method |
J Med Chem 57: 8459-70 (2014)
Article DOI: 10.1021/jm500956p
BindingDB Entry DOI: 10.7270/Q21R6S3N |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50322650
((S)-2-(2-(2,2-diphenylethoxy)acetamido)-5-guanidin...)Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-[#8]-[#6]-[#6](-c1ccccc1)-c1ccccc1)-[#6](-[#8])=O Show InChI InChI=1S/C22H28N4O4/c23-22(24)25-13-7-12-19(21(28)29)26-20(27)15-30-14-18(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,26,27)(H,28,29)(H4,23,24,25)/t19-/m0/s1 | PDB
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| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Queensland
Curated by ChEMBL
| Assay Description
Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method |
J Med Chem 57: 8459-70 (2014)
Article DOI: 10.1021/jm500956p
BindingDB Entry DOI: 10.7270/Q21R6S3N |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50322650
((S)-2-(2-(2,2-diphenylethoxy)acetamido)-5-guanidin...)Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-[#8]-[#6]-[#6](-c1ccccc1)-c1ccccc1)-[#6](-[#8])=O Show InChI InChI=1S/C22H28N4O4/c23-22(24)25-13-7-12-19(21(28)29)26-20(27)15-30-14-18(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,26,27)(H,28,29)(H4,23,24,25)/t19-/m0/s1 | PDB
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The University of Queensland
Curated by ChEMBL
| Assay Description
Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method |
J Med Chem 57: 8459-70 (2014)
Article DOI: 10.1021/jm500956p
BindingDB Entry DOI: 10.7270/Q21R6S3N |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50028781
(CHEMBL3342686)Show SMILES Cc1oc(nc1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C24H27N5O4/c1-15-20(21(30)28-18(23(31)32)13-8-14-27-24(25)26)29-22(33-15)19(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,18-19H,8,13-14H2,1H3,(H,28,30)(H,31,32)(H4,25,26,27)/t18-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Queensland
Curated by ChEMBL
| Assay Description
Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method |
J Med Chem 57: 8459-70 (2014)
Article DOI: 10.1021/jm500956p
BindingDB Entry DOI: 10.7270/Q21R6S3N |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50388998
(CHEMBL2064012)Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |r,wU:99.114,63.69,40.47,29.31,12.16,4.4,122.126,wD:85.98,72.78,51.60,35.35,20.25,117.122,(47,-28.76,;47,-30.3,;48.34,-31.08,;45.67,-31.07,;45.66,-32.61,;44.33,-33.38,;43.01,-32.61,;43,-31.07,;41.67,-33.37,;40.33,-32.61,;39,-33.38,;39,-34.91,;37.66,-32.6,;37.67,-31.07,;39,-30.29,;39.01,-28.75,;40.34,-31.07,;36.34,-33.37,;35,-32.6,;35,-31.06,;33.66,-33.36,;33.66,-34.91,;34.99,-35.68,;34.99,-37.22,;36.33,-37.99,;36.32,-39.53,;32.34,-32.6,;31,-33.37,;31,-34.91,;29.67,-32.6,;29.67,-31.06,;31.01,-30.28,;28.33,-33.37,;27,-32.59,;26.99,-31.06,;25.66,-33.36,;25.66,-34.9,;24.33,-32.6,;22.99,-33.36,;22.99,-34.9,;21.67,-32.59,;21.67,-31.06,;23,-30.28,;23.01,-28.74,;24.33,-27.97,;24.33,-26.44,;23.01,-25.66,;25.67,-25.66,;20.33,-33.36,;19,-32.58,;18.99,-31.05,;17.66,-33.35,;17.66,-34.89,;19,-35.67,;20.33,-34.89,;21.66,-35.67,;21.67,-37.21,;22.99,-37.98,;20.33,-37.97,;18.99,-37.21,;16.33,-32.58,;14.99,-33.35,;14.99,-34.9,;13.66,-32.59,;13.66,-31.04,;15,-30.27,;15,-28.74,;16.33,-27.97,;16.33,-26.42,;12.33,-33.35,;10.99,-32.58,;10.99,-31.04,;9.66,-33.35,;9.66,-34.88,;11,-35.66,;10.99,-37.2,;12.33,-37.97,;12.33,-39.51,;8.33,-32.58,;6.99,-33.34,;6.99,-34.88,;5.66,-32.58,;4.32,-33.34,;2.99,-32.57,;2.99,-31.03,;1.67,-33.34,;1.66,-34.88,;2.99,-35.65,;4.39,-35.03,;5.43,-36.17,;4.66,-37.5,;5.13,-38.97,;4.1,-40.12,;2.59,-39.8,;2.12,-38.33,;3.16,-37.19,;.33,-32.57,;-1.01,-33.34,;-1.01,-34.87,;-2.34,-32.57,;-2.34,-31.03,;-1.01,-30.26,;.4,-30.89,;1.43,-29.75,;.66,-28.41,;1.14,-26.94,;.11,-25.8,;-1.39,-26.12,;-1.88,-27.58,;-.84,-28.73,;-3.68,-33.33,;-5.01,-32.57,;-6.33,-33.34,;-5.01,-31.04,;47,-33.38,;46.99,-34.92,;48.33,-32.61,;49.67,-33.38,;49.67,-34.92,;51,-32.62,;51.01,-31.07,;52.34,-33.38,;53.67,-32.62,;53.67,-31.08,;55,-30.31,;55,-28.77,;56.34,-28,;56.34,-26.46,;55.01,-25.69,;57.67,-25.69,;55,-33.39,;56.33,-32.62,;55,-34.92,)| Show InChI InChI=1S/C88H136N26O19/c1-48(2)38-66(76(122)100-46-73(119)106-67(39-49(3)4)82(128)103-50(5)74(120)110-65(86(132)133)28-19-37-97-88(94)95)111-80(126)63(26-14-17-35-91)109-85(131)71(47-115)114-75(121)51(6)102-78(124)64(27-18-36-96-87(92)93)108-83(129)68(40-53-29-31-56(117)32-30-53)112-81(127)62(25-13-16-34-90)107-79(125)61(24-12-15-33-89)105-72(118)45-101-77(123)69(41-54-43-98-59-22-10-8-20-57(54)59)113-84(130)70(104-52(7)116)42-55-44-99-60-23-11-9-21-58(55)60/h8-11,20-23,29-32,43-44,48-51,61-71,98-99,115,117H,12-19,24-28,33-42,45-47,89-91H2,1-7H3,(H,100,122)(H,101,123)(H,102,124)(H,103,128)(H,104,116)(H,105,118)(H,106,119)(H,107,125)(H,108,129)(H,109,131)(H,110,120)(H,111,126)(H,112,127)(H,113,130)(H,114,121)(H,132,133)(H4,92,93,96)(H4,94,95,97)/t50-,51-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 11.0 | n/a | n/a | n/a | n/a | n/a | n/a |
Princeton University
Curated by ChEMBL
| Assay Description
Antagonist activity at human C3a receptor expressed in RBL-2H3 cells assessed as beta-hexosaminidase activity in cell supernatant compound preincubat... |
J Med Chem 55: 4159-68 (2012)
Article DOI: 10.1021/jm201609k
BindingDB Entry DOI: 10.7270/Q24F1RS4 |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50028781
(CHEMBL3342686)Show SMILES Cc1oc(nc1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C24H27N5O4/c1-15-20(21(30)28-18(23(31)32)13-8-14-27-24(25)26)29-22(33-15)19(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,18-19H,8,13-14H2,1H3,(H,28,30)(H,31,32)(H4,25,26,27)/t18-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Queensland
Curated by ChEMBL
| Assay Description
Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method |
J Med Chem 57: 8459-70 (2014)
Article DOI: 10.1021/jm500956p
BindingDB Entry DOI: 10.7270/Q21R6S3N |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50028702
(CHEMBL3342680)Show SMILES NC(=N)NCCC[C@H](NC(=O)c1nc(no1)C(c1ccccc1)c1ccccc1)C(O)=O |r| Show InChI InChI=1S/C22H24N6O4/c23-22(24)25-13-7-12-16(21(30)31)26-19(29)20-27-18(28-32-20)17(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16-17H,7,12-13H2,(H,26,29)(H,30,31)(H4,23,24,25)/t16-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Queensland
Curated by ChEMBL
| Assay Description
Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method |
J Med Chem 57: 8459-70 (2014)
Article DOI: 10.1021/jm500956p
BindingDB Entry DOI: 10.7270/Q21R6S3N |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50389004
(CHEMBL2064021)Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |r,wU:105.109,87.89,117.124,65.74,40.47,29.31,12.16,4.4,128.133,wD:91.105,76.85,51.63,35.35,20.25,123.129,(43.63,-17.18,;43.63,-18.73,;44.96,-19.49,;42.29,-19.5,;42.29,-21.03,;40.96,-21.8,;39.62,-21.03,;39.62,-19.49,;38.29,-21.8,;36.96,-21.02,;35.62,-21.8,;35.62,-23.34,;34.28,-21.02,;34.29,-19.48,;35.63,-18.71,;35.63,-17.18,;36.96,-19.49,;32.96,-21.8,;31.62,-21.02,;31.62,-19.48,;30.28,-21.79,;30.29,-23.32,;31.61,-24.1,;31.61,-25.64,;32.95,-26.41,;32.94,-27.95,;28.95,-21.02,;27.62,-21.79,;27.62,-23.33,;26.29,-21.01,;26.29,-19.48,;27.62,-18.71,;24.96,-21.78,;23.62,-21.01,;23.63,-19.47,;22.28,-21.79,;22.29,-23.32,;20.95,-21.02,;19.62,-21.79,;19.62,-23.33,;18.29,-21.03,;18.28,-19.48,;19.62,-18.71,;19.61,-17.17,;20.94,-16.4,;20.94,-14.86,;19.61,-14.09,;22.27,-14.08,;16.96,-21.8,;15.62,-21.03,;15.62,-19.49,;14.29,-21.8,;14.29,-23.34,;15.63,-24.11,;17.04,-23.48,;18.07,-24.62,;17.29,-25.96,;17.78,-27.42,;16.75,-28.57,;15.24,-28.25,;14.76,-26.79,;15.79,-25.64,;12.95,-21.04,;11.62,-21.81,;11.62,-23.35,;10.29,-21.04,;10.28,-19.51,;11.61,-18.73,;11.61,-17.19,;12.94,-16.41,;12.94,-14.88,;11.61,-14.11,;14.27,-14.1,;8.95,-21.82,;7.62,-21.05,;7.62,-19.51,;6.29,-21.83,;6.29,-23.36,;7.62,-24.13,;7.63,-25.67,;8.96,-26.43,;8.97,-27.97,;7.64,-28.75,;10.3,-28.74,;4.95,-21.05,;3.62,-21.83,;3.62,-23.37,;2.28,-21.06,;.95,-21.84,;-.38,-21.07,;-.39,-19.53,;-1.71,-21.84,;-1.71,-23.38,;-.38,-24.15,;1.03,-23.52,;2.06,-24.66,;1.3,-26,;1.77,-27.45,;.75,-28.6,;-.76,-28.29,;-1.24,-26.82,;-.21,-25.68,;-3.05,-21.07,;-4.38,-21.84,;-4.38,-23.39,;-5.72,-21.08,;-7.05,-21.85,;-5.72,-19.54,;-4.39,-18.77,;-2.98,-19.39,;-1.95,-18.24,;-2.73,-16.91,;-2.25,-15.45,;-3.29,-14.3,;-4.79,-14.63,;-5.27,-16.09,;-4.23,-17.23,;2.28,-19.52,;.95,-18.76,;3.61,-18.75,;43.62,-21.81,;43.62,-23.34,;44.96,-21.04,;46.29,-21.81,;46.29,-23.35,;47.62,-21.04,;47.62,-19.5,;48.95,-21.81,;50.29,-21.04,;50.3,-19.5,;51.62,-18.73,;51.62,-17.2,;52.96,-16.42,;52.96,-14.88,;51.63,-14.1,;54.3,-14.11,;51.63,-21.81,;52.95,-21.04,;51.62,-23.36,)| Show InChI InChI=1S/C90H139N31O18/c1-46(2)36-66(76(128)108-44-71(124)111-67(37-47(3)4)81(133)110-48(5)73(125)116-65(86(138)139)30-19-35-104-90(99)100)118-79(131)61(26-14-15-31-91)114-84(136)70(45-122)120-74(126)49(6)109-77(129)62(27-16-32-101-87(93)94)113-82(134)68(39-52-42-106-59-24-12-9-21-55(52)59)119-80(132)63(28-17-33-102-88(95)96)112-78(130)64(29-18-34-103-89(97)98)115-85(137)72(50(7)123)121-83(135)69(40-53-43-107-60-25-13-10-22-56(53)60)117-75(127)57(92)38-51-41-105-58-23-11-8-20-54(51)58/h8-13,20-25,41-43,46-50,57,61-70,72,105-107,122-123H,14-19,26-40,44-45,91-92H2,1-7H3,(H,108,128)(H,109,129)(H,110,133)(H,111,124)(H,112,130)(H,113,134)(H,114,136)(H,115,137)(H,116,125)(H,117,127)(H,118,131)(H,119,132)(H,120,126)(H,121,135)(H,138,139)(H4,93,94,101)(H4,95,96,102)(H4,97,98,103)(H4,99,100,104)/t48-,49-,50+,57-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,72-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 12.3 | n/a | n/a | n/a | n/a | n/a | n/a |
Princeton University
Curated by ChEMBL
| Assay Description
Antagonist activity at human C3a receptor expressed in RBL-2H3 cells assessed as beta-hexosaminidase activity in cell supernatant compound preincubat... |
J Med Chem 55: 4159-68 (2012)
Article DOI: 10.1021/jm201609k
BindingDB Entry DOI: 10.7270/Q24F1RS4 |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50028702
(CHEMBL3342680)Show SMILES NC(=N)NCCC[C@H](NC(=O)c1nc(no1)C(c1ccccc1)c1ccccc1)C(O)=O |r| Show InChI InChI=1S/C22H24N6O4/c23-22(24)25-13-7-12-16(21(30)31)26-19(29)20-27-18(28-32-20)17(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16-17H,7,12-13H2,(H,26,29)(H,30,31)(H4,23,24,25)/t16-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Queensland
Curated by ChEMBL
| Assay Description
Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method |
J Med Chem 57: 8459-70 (2014)
Article DOI: 10.1021/jm500956p
BindingDB Entry DOI: 10.7270/Q21R6S3N |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50322618
((3S,6R,9S)-14-amino-2-((S)-1-((S)-2-((S)-1-((S)-6-...)Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7](-[#6])-[#6@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](-[#8])=O |r| Show InChI InChI=1S/C58H90N14O13S/c1-34(2)30-44(54(81)70(4)35(3)48(75)66-42(57(84)85)17-11-26-63-58(61)62)68-53(80)47-19-13-28-72(47)56(83)41(24-29-86-5)65-52(79)46-18-12-27-71(46)55(82)40(16-9-10-25-59)64-50(77)43(32-36-14-7-6-8-15-36)67-51(78)45(33-73)69-49(76)39(60)31-37-20-22-38(74)23-21-37/h6-8,14-15,20-23,34-35,39-47,73-74H,9-13,16-19,24-33,59-60H2,1-5H3,(H,64,77)(H,65,79)(H,66,75)(H,67,78)(H,68,80)(H,69,76)(H,84,85)(H4,61,62,63)/t35-,39+,40+,41+,42+,43+,44+,45+,46+,47+/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Queensland
Curated by ChEMBL
| Assay Description
Displacement of [125I-C3a] from C3a receptor in human PBMC by scintillation counting |
J Med Chem 53: 4938-48 (2010)
Article DOI: 10.1021/jm1003705
BindingDB Entry DOI: 10.7270/Q2QR4X9F |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50499171
(CHEMBL3735339)Show SMILES CC(C)C[C@H](NC(=O)OC(C)(C)C)c1nc(C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)c(C)o1 |r| Show InChI InChI=1S/C21H36N6O6/c1-11(2)10-14(26-20(31)33-21(4,5)6)17-27-15(12(3)32-17)16(28)25-13(18(29)30)8-7-9-24-19(22)23/h11,13-14H,7-10H2,1-6H3,(H,25,28)(H,26,31)(H,29,30)(H4,22,23,24)/t13-,14-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Queensland
Curated by ChEMBL
| Assay Description
Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis |
Bioorg Med Chem Lett 25: 5604-8 (2015)
Article DOI: 10.1016/j.bmcl.2015.10.038
BindingDB Entry DOI: 10.7270/Q2Q2437Q |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50389003
(CHEMBL2064018)Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |r,wU:109.125,87.93,65.74,40.47,29.31,12.16,4.4,132.137,wD:95.109,76.85,51.63,35.35,20.25,127.133,(46.4,-15.18,;46.39,-16.72,;47.73,-17.49,;45.05,-17.49,;45.05,-19.03,;43.72,-19.8,;42.38,-19.02,;42.39,-17.48,;41.05,-19.8,;39.72,-19.02,;38.38,-19.78,;38.38,-21.32,;37.05,-19.01,;37.05,-17.48,;38.39,-16.7,;38.39,-15.16,;39.72,-17.48,;35.71,-19.78,;34.38,-19.01,;34.38,-17.47,;33.04,-19.77,;33.04,-21.31,;34.37,-22.09,;34.37,-23.63,;35.7,-24.4,;35.7,-25.94,;31.71,-19,;30.38,-19.77,;30.37,-21.31,;29.04,-18.99,;29.05,-17.46,;30.38,-16.69,;27.7,-19.77,;26.37,-18.99,;26.38,-17.45,;25.04,-19.76,;25.03,-21.3,;23.71,-18.99,;22.37,-19.75,;22.37,-21.29,;21.04,-18.98,;21.04,-17.44,;22.38,-16.67,;22.38,-15.13,;23.71,-14.37,;23.72,-12.82,;22.38,-12.05,;25.06,-12.05,;19.71,-19.75,;18.38,-18.97,;18.38,-17.43,;17.03,-19.74,;17.03,-21.28,;18.36,-22.05,;19.77,-21.43,;20.8,-22.58,;20.03,-23.91,;20.5,-25.38,;19.47,-26.52,;17.96,-26.19,;17.49,-24.73,;18.52,-23.59,;15.7,-18.97,;14.37,-19.73,;14.37,-21.28,;13.04,-18.96,;13.04,-17.43,;14.37,-16.65,;14.38,-15.11,;15.71,-14.35,;15.71,-12.81,;14.38,-12.03,;17.05,-12.04,;11.7,-19.73,;10.36,-18.96,;10.37,-17.41,;9.03,-19.72,;9.03,-21.26,;10.36,-22.04,;10.36,-23.58,;11.69,-24.35,;11.69,-25.89,;10.35,-26.66,;13.02,-26.66,;7.7,-18.95,;6.36,-19.72,;6.36,-21.26,;5.03,-18.94,;5.03,-17.4,;6.37,-16.64,;7.7,-17.42,;6.37,-15.1,;3.7,-19.72,;2.36,-18.94,;2.37,-17.4,;1.04,-19.7,;1.03,-21.24,;2.37,-22.02,;3.77,-21.4,;4.79,-22.55,;4.02,-23.88,;4.49,-25.34,;3.46,-26.48,;1.97,-26.16,;1.47,-24.69,;2.52,-23.56,;-.3,-18.93,;-1.64,-19.7,;-1.64,-21.24,;-2.97,-18.93,;-2.96,-17.38,;-1.64,-16.62,;-.24,-17.25,;.8,-16.1,;.03,-14.77,;.52,-13.3,;-.51,-12.16,;-2.02,-12.48,;-2.5,-13.94,;-1.48,-15.08,;-4.3,-19.7,;-5.63,-18.93,;-6.96,-19.71,;-5.63,-17.4,;46.38,-19.8,;46.38,-21.34,;47.72,-19.04,;49.06,-19.81,;49.05,-21.35,;50.39,-19.04,;50.39,-17.5,;51.72,-19.81,;53.06,-19.05,;53.06,-17.51,;54.4,-16.74,;54.4,-15.2,;55.73,-14.43,;55.74,-12.89,;54.4,-12.12,;57.08,-12.13,;54.39,-19.82,;55.73,-19.05,;54.38,-21.36,)| Show InChI InChI=1S/C92H139N31O20/c1-47(2)36-66(77(131)109-45-73(126)113-67(37-48(3)4)82(136)111-49(5)75(129)118-65(88(142)143)30-19-35-105-92(100)101)119-80(134)61(26-14-15-31-93)117-87(141)72(46-124)123-76(130)50(6)110-78(132)62(27-16-32-102-89(94)95)115-84(138)69(39-53-43-107-59-24-12-9-21-56(53)59)120-81(135)64(29-18-34-104-91(98)99)114-79(133)63(28-17-33-103-90(96)97)116-86(140)71(41-74(127)128)122-85(139)70(40-54-44-108-60-25-13-10-22-57(54)60)121-83(137)68(112-51(7)125)38-52-42-106-58-23-11-8-20-55(52)58/h8-13,20-25,42-44,47-50,61-72,106-108,124H,14-19,26-41,45-46,93H2,1-7H3,(H,109,131)(H,110,132)(H,111,136)(H,112,125)(H,113,126)(H,114,133)(H,115,138)(H,116,140)(H,117,141)(H,118,129)(H,119,134)(H,120,135)(H,121,137)(H,122,139)(H,123,130)(H,127,128)(H,142,143)(H4,94,95,102)(H4,96,97,103)(H4,98,99,104)(H4,100,101,105)/t49-,50-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 15.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Princeton University
Curated by ChEMBL
| Assay Description
Antagonist activity at human C3a receptor expressed in RBL-2H3 cells assessed as beta-hexosaminidase activity in cell supernatant compound preincubat... |
J Med Chem 55: 4159-68 (2012)
Article DOI: 10.1021/jm201609k
BindingDB Entry DOI: 10.7270/Q24F1RS4 |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50422998
(CHEMBL387755)Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-c1ccc(o1)-[#6](-c1cccc(Cl)c1)-c1cccc(Cl)c1)-[#6](-[#8])=O Show InChI InChI=1S/C24H24Cl2N4O4/c25-16-6-1-4-14(12-16)21(15-5-2-7-17(26)13-15)19-9-10-20(34-19)22(31)30-18(23(32)33)8-3-11-29-24(27)28/h1-2,4-7,9-10,12-13,18,21H,3,8,11H2,(H,30,31)(H,32,33)(H4,27,28,29)/t18-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 16 | n/a | n/a | n/a | n/a | n/a | n/a |
UCB Global Chemistry
Curated by ChEMBL
| Assay Description
Inhibition of human C3a receptor expressed on HMC1 cells by SPA assay |
Bioorg Med Chem Lett 17: 3258-61 (2007)
Article DOI: 10.1016/j.bmcl.2007.04.022
BindingDB Entry DOI: 10.7270/Q2V69KTN |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50028780
(CHEMBL3342685)Show SMILES NC(=N)NCCC[C@H](NC(=O)c1coc(n1)C(c1ccccc1)c1ccccc1)C(O)=O |r| Show InChI InChI=1S/C23H25N5O4/c24-23(25)26-13-7-12-17(22(30)31)27-20(29)18-14-32-21(28-18)19(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-6,8-11,14,17,19H,7,12-13H2,(H,27,29)(H,30,31)(H4,24,25,26)/t17-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 19 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Queensland
Curated by ChEMBL
| Assay Description
Displacement of [125I]-C3a from C3AR in HMDMs by scintillation counting method |
J Med Chem 57: 8459-70 (2014)
Article DOI: 10.1021/jm500956p
BindingDB Entry DOI: 10.7270/Q21R6S3N |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50499168
(CHEMBL3735760)Show SMILES CC(C)C[C@H](NC(=O)OC(C)(C)C)c1nc(co1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r| Show InChI InChI=1S/C20H34N6O6/c1-11(2)9-13(26-19(30)32-20(3,4)5)16-25-14(10-31-16)15(27)24-12(17(28)29)7-6-8-23-18(21)22/h10-13H,6-9H2,1-5H3,(H,24,27)(H,26,30)(H,28,29)(H4,21,22,23)/t12-,13-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 19 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Queensland
Curated by ChEMBL
| Assay Description
Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis |
Bioorg Med Chem Lett 25: 5604-8 (2015)
Article DOI: 10.1016/j.bmcl.2015.10.038
BindingDB Entry DOI: 10.7270/Q2Q2437Q |
More data for this
Ligand-Target Pair | |
C3a anaphylatoxin chemotactic receptor
(Homo sapiens (Human)) | BDBM50499168
(CHEMBL3735760)Show SMILES CC(C)C[C@H](NC(=O)OC(C)(C)C)c1nc(co1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r| Show InChI InChI=1S/C20H34N6O6/c1-11(2)9-13(26-19(30)32-20(3,4)5)16-25-14(10-31-16)15(27)24-12(17(28)29)7-6-8-23-18(21)22/h10-13H,6-9H2,1-5H3,(H,24,27)(H,26,30)(H,28,29)(H4,21,22,23)/t12-,13-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Queensland
Curated by ChEMBL
| Assay Description
Displacement of [125I]-C3a from C3aR in human MDM cells after 60 mins by microbeta scintillation counting analysis |
Bioorg Med Chem Lett 25: 5604-8 (2015)
Article DOI: 10.1016/j.bmcl.2015.10.038
BindingDB Entry DOI: 10.7270/Q2Q2437Q |
More data for this
Ligand-Target Pair | |
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