Found 3 hits Enz. Inhib. hit(s) with Target = 'C3a anaphylatoxin chemotactic receptor' and Ligand = 'BDBM50389001' 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)) | 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
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 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)) | 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
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 | 25.1 | 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 | |
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
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 | 794 | n/a | n/a | n/a | n/a |
Princeton University
Curated by ChEMBL
| Assay Description
Agonist activity at C3a receptor in dbcAMP differentiated human U937 cells assessed as increase in intracellular calcium using Fluo-R staining by mic... |
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 | |
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