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BDBM50008230 2-[2-(2-{2-[2-(2-{2-[2-Acetylamino-3-(3H-imidazol-4-yl)-propionylamino]-6-amino-hexanoylamino}-3-carboxy-propionylamino)-3-cyclohexyl-propionylamino]-3-cyclohexyl-propionylamino}-3-methyl-pentanoylamino)-propionylamino]-5-guanidino-pentanoic acid::CHEMBL2369502::CHEMBL3350718

SMILES: CC(C)C[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O

InChI Key: InChIKey=VQOBSEDSJOSUJN-NBBYSTNSSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50008230   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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))
BDBM50008230
PNG
(2-[2-(2-{2-[2-(2-{2-[2-Acetylamino-3-(3H-imidazol-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |r,wU:30.32,47.49,8.8,wD:19.20,4.3,38.40,66.69,61.64,(26.03,-14.93,;26,-13.39,;27.31,-12.59,;24.65,-12.65,;24.61,-11.11,;23.26,-10.37,;21.94,-11.17,;21.98,-12.71,;20.59,-10.43,;20.57,-8.89,;21.88,-8.09,;21.85,-6.55,;23.16,-5.74,;24.52,-6.49,;24.55,-8.03,;23.23,-8.83,;19.28,-11.22,;17.93,-10.48,;17.89,-8.95,;16.61,-11.28,;16.65,-12.82,;17.99,-13.56,;19.31,-12.76,;20.67,-13.5,;20.7,-15.05,;19.37,-15.85,;18.03,-15.11,;15.26,-10.54,;13.95,-11.34,;13.98,-12.87,;12.59,-10.59,;12.56,-9.06,;13.87,-8.26,;15.22,-9,;13.85,-6.72,;11.28,-11.39,;9.93,-10.65,;9.89,-9.11,;8.61,-11.45,;8.64,-13,;10,-13.74,;10.02,-15.28,;11.37,-16.02,;11.41,-17.56,;7.26,-10.71,;5.94,-11.5,;5.98,-13.05,;4.6,-10.76,;4.56,-9.23,;5.87,-8.43,;7.3,-9.02,;8.3,-7.85,;7.5,-6.54,;6,-6.89,;3.28,-11.57,;1.93,-10.82,;.61,-11.63,;1.89,-9.28,;25.92,-10.32,;25.9,-8.77,;27.27,-11.06,;28.6,-10.26,;28.56,-8.72,;29.94,-11,;29.98,-12.54,;31.27,-10.2,;32.62,-10.95,;32.64,-12.48,;33.99,-13.22,;34.03,-14.76,;35.38,-15.5,;35.41,-17.05,;36.76,-17.79,;34.1,-17.85,;33.93,-10.14,;35.28,-10.88,;33.9,-8.61,)|
Show InChI InChI=1S/C54H90N14O12/c1-32(46(72)64-39(53(79)80)22-14-24-59-54(56)57)61-48(74)40(25-34-15-6-3-7-16-34)65-49(75)41(26-35-17-8-4-9-18-35)66-50(76)42(27-36-19-10-5-11-20-36)67-52(78)44(29-45(70)71)68-47(73)38(21-12-13-23-55)63-51(77)43(62-33(2)69)28-37-30-58-31-60-37/h30-32,34-36,38-44H,3-29,55H2,1-2H3,(H,58,60)(H,61,74)(H,62,69)(H,63,77)(H,64,72)(H,65,75)(H,66,76)(H,67,78)(H,68,73)(H,70,71)(H,79,80)(H4,56,57,59)/t32-,38-,39-,40-,41-,42-,43-,44-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
PubMed
2.90E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to inhibit the binding of [125I]-C5a anaphylatoxin chemotactic receptor to polymorphonuclear leukocyte (PMNL) membrane receptor


J Med Chem 35: 220-3 (1992)


BindingDB Entry DOI: 10.7270/Q21G0K7X
More data for this
Ligand-Target Pair