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BDBM50077508 (S)-2-Acetylamino-N-[(5S,11R,14S,17R,19aS)-17-cyclohexylmethyl-11-(2-guanidino-ethyl)-14-(1H-indol-3-ylmethyl)-4,10,13,16,19-pentaoxo-icosahydro-3a,9,12,15,18-pentaaza-cyclopentacyclooctadecen-5-yl]-3-phenyl-propionamide::CHEMBL408391

SMILES: CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=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=VNKDGKWRTWDGPW-BKTLRGHCSA-N

Data: 2 IC50

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   Substructure
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Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50077508   
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))
BDBM50077508
PNG
((S)-2-Acetylamino-N-[(5S,11R,14S,17R,19aS)-17-cycl...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=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/C46H63N11O7/c1-28(58)52-36(24-29-12-4-2-5-13-29)41(60)54-35-18-10-21-49-40(59)34(20-22-50-46(47)48)53-43(62)38(26-31-27-51-33-17-9-8-16-32(31)33)55-42(61)37(25-30-14-6-3-7-15-30)56-44(63)39-19-11-23-57(39)45(35)64/h2,4-5,8-9,12-13,16-17,27,30,34-39,51H,3,6-7,10-11,14-15,18-26H2,1H3,(H,49,59)(H,52,58)(H,53,62)(H,54,60)(H,55,61)(H,56,63)(H4,47,48,50)/t34-,35+,36+,37-,38+,39+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>2.51E+4n/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))
BDBM50077508
PNG
((S)-2-Acetylamino-N-[(5S,11R,14S,17R,19aS)-17-cycl...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=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/C46H63N11O7/c1-28(58)52-36(24-29-12-4-2-5-13-29)41(60)54-35-18-10-21-49-40(59)34(20-22-50-46(47)48)53-43(62)38(26-31-27-51-33-17-9-8-16-32(31)33)55-42(61)37(25-30-14-6-3-7-15-30)56-44(63)39-19-11-23-57(39)45(35)64/h2,4-5,8-9,12-13,16-17,27,30,34-39,51H,3,6-7,10-11,14-15,18-26H2,1H3,(H,49,59)(H,52,58)(H,53,62)(H,54,60)(H,55,61)(H,56,63)(H4,47,48,50)/t34-,35+,36+,37-,38+,39+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>2.51E+4n/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