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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 = 'BDBM50012291'   
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))
BDBM50012291
PNG
(CHEMBL429238 | Phe-Thr-Glu-Met-Met-Val-Val-Ala-Ser...)
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](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(C)C)C(C)C)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/C117H196N36O35S3/c1-17-60(10)91(113(185)149-82(54-155)110(182)146-78(48-65-51-127-55-131-65)106(178)135-67(27-21-22-39-118)98(170)147-80(50-88(163)164)107(179)141-73(37-43-190-15)102(174)137-69(30-33-83(120)157)100(172)144-76(45-56(2)3)96(168)130-52-86(160)134-75(115(187)188)29-24-41-129-117(125)126)152-108(180)79(49-85(122)159)143-93(165)61(11)132-97(169)68(28-23-40-128-116(123)124)136-105(177)77(46-57(4)5)145-101(173)70(31-34-84(121)158)138-109(181)81(53-154)148-94(166)62(12)133-111(183)89(58(6)7)151-112(184)90(59(8)9)150-104(176)74(38-44-191-16)140-103(175)72(36-42-189-14)139-99(171)71(32-35-87(161)162)142-114(186)92(63(13)156)153-95(167)66(119)47-64-25-19-18-20-26-64/h18-20,25-26,51,55-63,66-82,89-92,154-156H,17,21-24,27-50,52-54,118-119H2,1-16H3,(H2,120,157)(H2,121,158)(H2,122,159)(H,127,131)(H,130,168)(H,132,169)(H,133,183)(H,134,160)(H,135,178)(H,136,177)(H,137,174)(H,138,181)(H,139,171)(H,140,175)(H,141,179)(H,142,186)(H,143,165)(H,144,172)(H,145,173)(H,146,182)(H,147,170)(H,148,166)(H,149,185)(H,150,176)(H,151,184)(H,152,180)(H,153,167)(H,161,162)(H,163,164)(H,187,188)(H4,123,124,128)(H4,125,126,129)/t60-,61-,62-,63+,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,89-,90-,91-,92-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.00E+5n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]-C5a anaphylatoxin chemotactic receptor binding to PMNL membranes.


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