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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 = 'BDBM50012294'   
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))
BDBM50012294
PNG
(AcMet-Ile-Lys-Ala-Phe-Thr-Glu-Met-Met-Val-Val-Ala-...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)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/C139H235N41O40S4/c1-22-72(11)108(178-123(205)87(45-53-221-18)157-78(17)184)134(216)166-81(35-27-29-49-140)115(197)154-74(13)111(193)168-94(59-79-33-25-24-26-34-79)128(210)180-110(77(16)183)136(218)167-86(41-44-104(189)190)118(200)163-88(46-54-222-19)122(204)164-90(48-56-224-21)124(206)176-107(71(9)10)133(215)177-106(70(7)8)132(214)156-76(15)113(195)174-98(65-181)130(212)162-85(40-43-101(143)186)120(202)171-93(58-69(5)6)125(207)160-83(37-31-51-150-138(145)146)116(198)155-75(14)112(194)169-96(61-102(144)187)129(211)179-109(73(12)23-2)135(217)175-99(66-182)131(213)172-95(60-80-63-149-67-153-80)126(208)159-82(36-28-30-50-141)117(199)173-97(62-105(191)192)127(209)165-89(47-55-223-20)121(203)161-84(39-42-100(142)185)119(201)170-92(57-68(3)4)114(196)152-64-103(188)158-91(137(219)220)38-32-52-151-139(147)148/h24-26,33-34,63,67-77,81-99,106-110,181-183H,22-23,27-32,35-62,64-66,140-141H2,1-21H3,(H2,142,185)(H2,143,186)(H2,144,187)(H,149,153)(H,152,196)(H,154,197)(H,155,198)(H,156,214)(H,157,184)(H,158,188)(H,159,208)(H,160,207)(H,161,203)(H,162,212)(H,163,200)(H,164,204)(H,165,209)(H,166,216)(H,167,218)(H,168,193)(H,169,194)(H,170,201)(H,171,202)(H,172,213)(H,173,199)(H,174,195)(H,175,217)(H,176,206)(H,177,215)(H,178,205)(H,179,211)(H,180,210)(H,189,190)(H,191,192)(H,219,220)(H4,145,146,150)(H4,147,148,151)/t72-,73-,74-,75-,76-,77+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,106-,107-,108-,109-,110-/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