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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'C5a anaphylatoxin chemotactic receptor (C5aR)' and Ligand = 'BDBM50012293'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
C5a anaphylatoxin chemotactic receptor (C5aR)


(Homo sapiens (Human))
BDBM50012293
PNG
(CHEMBL409278 | Ser-Gln-Leu-Alr-Ala-Asn-Ile-Ser-His...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C76H132N28O24S/c1-9-38(6)59(104-71(124)51(29-56(81)109)98-60(113)39(7)91-63(116)43(15-12-23-87-75(82)83)95-68(121)49(27-37(4)5)100-65(118)44(17-19-54(79)107)93-61(114)41(78)33-105)73(126)103-53(34-106)72(125)101-50(28-40-31-86-35-90-40)69(122)94-42(14-10-11-22-77)64(117)102-52(30-58(111)112)70(123)97-46(21-25-129-8)67(120)96-45(18-20-55(80)108)66(119)99-48(26-36(2)3)62(115)89-32-57(110)92-47(74(127)128)16-13-24-88-76(84)85/h31,35-39,41-53,59,105-106H,9-30,32-34,77-78H2,1-8H3,(H2,79,107)(H2,80,108)(H2,81,109)(H,86,90)(H,89,115)(H,91,116)(H,92,110)(H,93,114)(H,94,122)(H,95,121)(H,96,120)(H,97,123)(H,98,113)(H,99,119)(H,100,118)(H,101,125)(H,102,117)(H,103,126)(H,104,124)(H,111,112)(H,127,128)(H4,82,83,87)(H4,84,85,88)/t38-,39-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,59-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
3.00E+5n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of [125I]-C5a anaphylatoxin chemotactic receptor binding to PMNL membranes at a concentration of 0.1-1 mM


J Med Chem 34: 2068-71 (1991)


Article DOI: 10.1021/jm00111a022
BindingDB Entry DOI: 10.7270/Q21Z43C8
More data for this
Ligand-Target Pair