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BDBM50077480 (S)-2-Acetylamino-N-[(5S,12R,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::CHEMBL291589

SMILES: CC(=O)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=LSWNJMISCWEBER-OXWDOHASSA-N

Data: 2 IC50

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   Substructure
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50077480   
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))
BDBM50077480
PNG
((S)-2-Acetylamino-N-[(5S,12R,15S,18R,20aS)-18-cycl...)
Show SMILES CC(=O)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/C47H65N11O7/c1-29(59)53-37(25-30-13-4-2-5-14-30)42(61)55-36-19-10-11-22-50-41(60)35(21-23-51-47(48)49)54-44(63)39(27-32-28-52-34-18-9-8-17-33(32)34)56-43(62)38(26-31-15-6-3-7-16-31)57-45(64)40-20-12-24-58(40)46(36)65/h2,4-5,8-9,13-14,17-18,28,31,35-40,52H,3,6-7,10-12,15-16,19-27H2,1H3,(H,50,60)(H,53,59)(H,54,63)(H,55,61)(H,56,62)(H,57,64)(H4,48,49,51)/t35-,36+,37+,38-,39+,40+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.24E+3n/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))
BDBM50077480
PNG
((S)-2-Acetylamino-N-[(5S,12R,15S,18R,20aS)-18-cycl...)
Show SMILES CC(=O)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/C47H65N11O7/c1-29(59)53-37(25-30-13-4-2-5-14-30)42(61)55-36-19-10-11-22-50-41(60)35(21-23-51-47(48)49)54-44(63)39(27-32-28-52-34-18-9-8-17-33(32)34)56-43(62)38(26-31-15-6-3-7-16-31)57-45(64)40-20-12-24-58(40)46(36)65/h2,4-5,8-9,13-14,17-18,28,31,35-40,52H,3,6-7,10-12,15-16,19-27H2,1H3,(H,50,60)(H,53,59)(H,54,63)(H,55,61)(H,56,62)(H,57,64)(H4,48,49,51)/t35-,36+,37+,38-,39+,40+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.24E+3n/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