BindingDB logo
myBDB logout

BDBM50289257 ((S)-1-{(S)-1-[(S)-1-((S)-1-Carbamoyl-3-methyl-butylcarbamoyl)-ethylcarbamoyl]-2-methyl-propylcarbamoyl}-2-phenyl-ethyl)-carbamic acid tert-butyl ester::CHEMBL80345

SMILES: CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(N)=O

InChI Key: InChIKey=HQNQTDASYVINSW-QESAQDPVSA-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 = 50289257   
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
Human leukocyte antigen DR beta chain


(Homo sapiens (Human))
BDBM50289257
PNG
(((S)-1-{(S)-1-[(S)-1-((S)-1-Carbamoyl-3-methyl-but...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(N)=O
Show InChI InChI=1S/C28H45N5O6/c1-16(2)14-20(23(29)34)31-24(35)18(5)30-26(37)22(17(3)4)33-25(36)21(15-19-12-10-9-11-13-19)32-27(38)39-28(6,7)8/h9-13,16-18,20-22H,14-15H2,1-8H3,(H2,29,34)(H,30,37)(H,31,35)(H,32,38)(H,33,36)/t18-,20-,21-,22-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a 500n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II MHC for ...


Bioorg Med Chem Lett 7: 19-24 (1997)


Article DOI: 10.1016/S0960-894X(96)00579-3
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB1-1


(Homo sapiens (Human))
BDBM50289257
PNG
(((S)-1-{(S)-1-[(S)-1-((S)-1-Carbamoyl-3-methyl-but...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(N)=O
Show InChI InChI=1S/C28H45N5O6/c1-16(2)14-20(23(29)34)31-24(35)18(5)30-26(37)22(17(3)4)33-25(36)21(15-19-12-10-9-11-13-19)32-27(38)39-28(6,7)8/h9-13,16-18,20-22H,14-15H2,1-8H3,(H2,29,34)(H,30,37)(H,31,35)(H,32,38)(H,33,36)/t18-,20-,21-,22-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a 43n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II MHC for ...


Bioorg Med Chem Lett 7: 19-24 (1997)


Article DOI: 10.1016/S0960-894X(96)00579-3
More data for this
Ligand-Target Pair