BDBM50008228 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-cyclohexyl-propionylamino)-acetylamino]-5-guanidino-pentanoic acid::CHEMBL2369493

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

InChI Key: InChIKey=PVICAWRSNFCNMO-NKUVHBIJSA-N

Data: 1 KI

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50008228   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
C5a anaphylatoxin chemotactic receptor (C5aR) (Homo sapiens (Human))	BDBM50008228 (2-[2-(2-{2-[2-(2-{2-[2-Acetylamino-3-(3H-imidazol-...) Show SMILES CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(O)=O |r,wU:23.24,4.4,42.44,wD:31.32,53.56,14.15,68.72,(.78,-11.67,;2.1,-10.88,;2.06,-9.34,;3.45,-11.62,;4.76,-10.82,;4.72,-9.28,;6.04,-8.48,;7.46,-9.08,;8.46,-7.92,;7.67,-6.59,;6.17,-6.94,;6.11,-11.56,;6.14,-13.1,;7.43,-10.77,;8.78,-11.51,;8.81,-13.04,;10.16,-13.79,;10.18,-15.32,;11.53,-16.06,;11.57,-17.6,;10.09,-10.7,;10.05,-9.16,;11.44,-11.45,;12.75,-10.64,;12.72,-9.11,;14.04,-8.31,;15.38,-9.05,;14.01,-6.78,;14.1,-11.38,;14.14,-12.93,;15.42,-10.59,;16.77,-11.33,;16.8,-12.88,;18.16,-13.62,;19.47,-12.82,;20.82,-13.56,;20.85,-15.1,;19.54,-15.9,;18.19,-15.16,;18.08,-10.53,;18.06,-9,;19.43,-11.27,;20.75,-10.48,;20.72,-8.94,;22.04,-8.15,;23.38,-8.89,;24.7,-8.09,;24.67,-6.55,;23.32,-5.81,;22,-6.6,;22.1,-11.22,;22.13,-12.75,;23.42,-10.42,;24.76,-11.16,;24.8,-12.7,;26.15,-13.44,;26.18,-14.99,;27.54,-15.73,;28.85,-14.93,;28.81,-13.38,;27.46,-12.64,;26.09,-10.37,;26.06,-8.83,;27.44,-11.11,;28.75,-10.31,;30.1,-11.05,;30.13,-12.59,;31.41,-10.26,;32.76,-11,;32.79,-12.53,;34.14,-13.27,;34.18,-14.81,;35.53,-15.56,;35.56,-17.09,;36.91,-17.83,;34.24,-17.9,;34.08,-10.2,;35.43,-10.94,;34.05,-8.66,)| Show InChI InChI=1S/C53H88N14O12/c1-32(68)61-42(27-36-29-57-31-60-36)50(76)63-37(20-11-12-22-54)47(73)67-43(28-45(70)71)51(77)66-41(26-35-18-9-4-10-19-35)49(75)65-40(25-34-16-7-3-8-17-34)48(74)64-39(24-33-14-5-2-6-15-33)46(72)59-30-44(69)62-38(52(78)79)21-13-23-58-53(55)56/h29,31,33-35,37-43H,2-28,30,54H2,1H3,(H,57,60)(H,59,72)(H,61,68)(H,62,69)(H,63,76)(H,64,74)(H,65,75)(H,66,77)(H,67,73)(H,70,71)(H,78,79)(H4,55,56,58)/t37-,38-,39-,40-,41-,42-,43-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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