Found 2 hits Enz. Inhib. hit(s) with Target = 'C3a anaphylatoxin chemotactic receptor' and Ligand = 'BDBM50389000' 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 |
|---|
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)) | 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 | n/a | n/a | 708 | n/a | n/a | n/a | n/a |
Princeton University
Curated by ChEMBL
| Assay Description
Agonist activity at human C3a receptor expressed in RBL-2H3 cells assessed as beta-hexosaminidase activity in cell supernatant by degranulation assay |
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 | |
Search and Browse
