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BDBM50077499 (S)-2-Amino-N-[(5S,12S,15S,18R,20aS)-18-cyclohexylmethyl-12-(2-guanidino-ethyl)-15-(1H-indol-3-ylmethyl)-4,11,14,17,20-pentaoxo-icosahydro-3a,10,13,16,19-pentaaza-cyclopentacyclononadecen-5-yl]-3-phenyl-propionamide::CHEMBL293241

SMILES: N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)[C@H](CCNC(N)=N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O

InChI Key: InChIKey=AGJLQWICTGRNHX-IAOCYLLQSA-N

Data: 2 IC50

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 2 hits for monomerid = 50077499   
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))
BDBM50077499
PNG
((S)-2-Amino-N-[(5S,12S,15S,18R,20aS)-18-cyclohexyl...)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)[C@H](CCNC(N)=N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
Show InChI InChI=1S/C45H63N11O6/c46-32(24-28-12-3-1-4-13-28)39(57)53-35-18-9-10-21-49-40(58)34(20-22-50-45(47)48)52-42(60)37(26-30-27-51-33-17-8-7-16-31(30)33)54-41(59)36(25-29-14-5-2-6-15-29)55-43(61)38-19-11-23-56(38)44(35)62/h1,3-4,7-8,12-13,16-17,27,29,32,34-38,51H,2,5-6,9-11,14-15,18-26,46H2,(H,49,58)(H,52,60)(H,53,57)(H,54,59)(H,55,61)(H4,47,48,50)/t32-,34-,35-,36+,37-,38-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>331n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor


J Med Chem 42: 1965-74 (1999)


Article DOI: 10.1021/jm9806594
BindingDB Entry DOI: 10.7270/Q2JQ106W
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor (C5aR)


(Homo sapiens (Human))
BDBM50077499
PNG
((S)-2-Amino-N-[(5S,12S,15S,18R,20aS)-18-cyclohexyl...)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)[C@H](CCNC(N)=N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
Show InChI InChI=1S/C45H63N11O6/c46-32(24-28-12-3-1-4-13-28)39(57)53-35-18-9-10-21-49-40(58)34(20-22-50-45(47)48)52-42(60)37(26-30-27-51-33-17-8-7-16-31(30)33)54-41(59)36(25-29-14-5-2-6-15-29)55-43(61)38-19-11-23-56(38)44(35)62/h1,3-4,7-8,12-13,16-17,27,29,32,34-38,51H,2,5-6,9-11,14-15,18-26,46H2,(H,49,58)(H,52,60)(H,53,57)(H,54,59)(H,55,61)(H4,47,48,50)/t32-,34-,35-,36+,37-,38-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 300n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]-C5a to human polymorphonuclear leukocyte C5a receptor


J Med Chem 42: 1965-74 (1999)


Article DOI: 10.1021/jm9806594
BindingDB Entry DOI: 10.7270/Q2JQ106W
More data for this
Ligand-Target Pair