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SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(O)=O)C(C)C)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O

InChI Key: InChIKey=FJFPGDXPRWHTPR-HDQYJMDWSA-N

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50464580   
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
MHC class II antigen


(Homo sapiens (Human))
BDBM50464580
PNG
(CHEMBL4277461)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(O)=O)C(C)C)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r|
Show InChI InChI=1S/C76H124N22O21/c1-12-40(10)59(70(113)92-58(39(8)9)69(112)94-60(41(11)99)74(117)97-28-16-20-50(97)64(107)85-44(75(118)119)18-13-25-83-76(80)81)93-63(106)46(32-53(78)100)86-62(105)45(30-36(2)3)87-65(108)49-19-15-27-96(49)73(116)52-22-17-29-98(52)71(114)47(31-42-34-82-35-84-42)89-67(110)56(37(4)5)91-68(111)57(38(6)7)90-66(109)51-21-14-26-95(51)72(115)48(33-54(79)101)88-61(104)43(77)23-24-55(102)103/h34-41,43-52,56-60,99H,12-33,77H2,1-11H3,(H2,78,100)(H2,79,101)(H,82,84)(H,85,107)(H,86,105)(H,87,108)(H,88,104)(H,89,110)(H,90,109)(H,91,111)(H,92,113)(H,93,106)(H,94,112)(H,102,103)(H,118,119)(H4,80,81,83)/t40-,41+,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,56-,57-,58-,59-,60-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 87n/an/an/an/an/an/a



University of Patras

Curated by ChEMBL


Assay Description
Inhibition of biotin-labeled MBP (85 to 99 residues) binding to HLA class 2 DRB1*0101 mutant allele after 2 hrs by TMB + substrate-chromogen based as...


Eur J Med Chem 143: 621-631 (2018)


Article DOI: 10.1016/j.ejmech.2017.11.063
BindingDB Entry DOI: 10.7270/Q2NP273D
More data for this
Ligand-Target Pair
MHC class II antigen


(Homo sapiens (Human))
BDBM50464580
PNG
(CHEMBL4277461)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(O)=O)C(C)C)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r|
Show InChI InChI=1S/C76H124N22O21/c1-12-40(10)59(70(113)92-58(39(8)9)69(112)94-60(41(11)99)74(117)97-28-16-20-50(97)64(107)85-44(75(118)119)18-13-25-83-76(80)81)93-63(106)46(32-53(78)100)86-62(105)45(30-36(2)3)87-65(108)49-19-15-27-96(49)73(116)52-22-17-29-98(52)71(114)47(31-42-34-82-35-84-42)89-67(110)56(37(4)5)91-68(111)57(38(6)7)90-66(109)51-21-14-26-95(51)72(115)48(33-54(79)101)88-61(104)43(77)23-24-55(102)103/h34-41,43-52,56-60,99H,12-33,77H2,1-11H3,(H2,78,100)(H2,79,101)(H,82,84)(H,85,107)(H,86,105)(H,87,108)(H,88,104)(H,89,110)(H,90,109)(H,91,111)(H,92,113)(H,93,106)(H,94,112)(H,102,103)(H,118,119)(H4,80,81,83)/t40-,41+,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,56-,57-,58-,59-,60-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 13n/an/an/an/an/an/a



University of Patras

Curated by ChEMBL


Assay Description
Inhibition of biotin-labeled MBP (85 to 99 residues) binding to HLA class 2 DRB1*1501 mutant allele after 2 hrs by TMB + substrate-chromogen based as...


Eur J Med Chem 143: 621-631 (2018)


Article DOI: 10.1016/j.ejmech.2017.11.063
BindingDB Entry DOI: 10.7270/Q2NP273D
More data for this
Ligand-Target Pair