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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'CD44 antigen' and Ligand = 'BDBM50008910'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
CD44 antigen


(Homo sapiens (Human))
BDBM50008910
PNG
(CHEMBL3237621)
Show SMILES CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](CO)O[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@H](O)O[C@@H]7C(O)=O)[C@@H]6NC(C)=O)O[C@@H]5C(O)=O)[C@@H]4NC(C)=O)O[C@@H]3C(O)=O)[C@@H]2NC(C)=O)O[C@@H]1C(O)=O
Show InChI InChI=1S/C56H86N4O45/c1-9(65)57-17-25(73)21(69)13(5-61)91-50(17)99-38-27(75)31(79)54(103-42(38)46(84)85)97-35-19(59-11(3)67)52(93-15(7-63)23(35)71)101-40-29(77)33(81)56(105-44(40)48(88)89)98-36-20(60-12(4)68)53(94-16(8-64)24(36)72)102-39-28(76)32(80)55(104-43(39)47(86)87)96-34-18(58-10(2)66)51(92-14(6-62)22(34)70)100-37-26(74)30(78)49(90)95-41(37)45(82)83/h13-44,49-56,61-64,69-81,90H,5-8H2,1-4H3,(H,57,65)(H,58,66)(H,59,67)(H,60,68)(H,82,83)(H,84,85)(H,86,87)(H,88,89)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+,41+,42+,43+,44+,49-,50+,51+,52+,53+,54-,55-,56-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.50E+4n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hyaluronan binding domain of CD44 binding to immobilized polymeric hyaluronan by surface plasmon resonance assay


J Med Chem 57: 2714-25 (2014)


Article DOI: 10.1021/jm5000276
BindingDB Entry DOI: 10.7270/Q2MG7R2P
More data for this
Ligand-Target Pair
CD44 antigen


(Homo sapiens (Human))
BDBM50008910
PNG
(CHEMBL3237621)
Show SMILES CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](CO)O[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@H](O)O[C@@H]7C(O)=O)[C@@H]6NC(C)=O)O[C@@H]5C(O)=O)[C@@H]4NC(C)=O)O[C@@H]3C(O)=O)[C@@H]2NC(C)=O)O[C@@H]1C(O)=O
Show InChI InChI=1S/C56H86N4O45/c1-9(65)57-17-25(73)21(69)13(5-61)91-50(17)99-38-27(75)31(79)54(103-42(38)46(84)85)97-35-19(59-11(3)67)52(93-15(7-63)23(35)71)101-40-29(77)33(81)56(105-44(40)48(88)89)98-36-20(60-12(4)68)53(94-16(8-64)24(36)72)102-39-28(76)32(80)55(104-43(39)47(86)87)96-34-18(58-10(2)66)51(92-14(6-62)22(34)70)100-37-26(74)30(78)49(90)95-41(37)45(82)83/h13-44,49-56,61-64,69-81,90H,5-8H2,1-4H3,(H,57,65)(H,58,66)(H,59,67)(H,60,68)(H,82,83)(H,84,85)(H,86,87)(H,88,89)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+,41+,42+,43+,44+,49-,50+,51+,52+,53+,54-,55-,56-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 1.67E+4n/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity to immobilized recombinant human CD44 hyaluronan binding domain by surface plasmon resonance assay


J Med Chem 57: 2714-25 (2014)


Article DOI: 10.1021/jm5000276
BindingDB Entry DOI: 10.7270/Q2MG7R2P
More data for this
Ligand-Target Pair
CD44 antigen


(Mus musculus)
BDBM50008910
PNG
(CHEMBL3237621)
Show SMILES CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](CO)O[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@H](O)O[C@@H]7C(O)=O)[C@@H]6NC(C)=O)O[C@@H]5C(O)=O)[C@@H]4NC(C)=O)O[C@@H]3C(O)=O)[C@@H]2NC(C)=O)O[C@@H]1C(O)=O
Show InChI InChI=1S/C56H86N4O45/c1-9(65)57-17-25(73)21(69)13(5-61)91-50(17)99-38-27(75)31(79)54(103-42(38)46(84)85)97-35-19(59-11(3)67)52(93-15(7-63)23(35)71)101-40-29(77)33(81)56(105-44(40)48(88)89)98-36-20(60-12(4)68)53(94-16(8-64)24(36)72)102-39-28(76)32(80)55(104-43(39)47(86)87)96-34-18(58-10(2)66)51(92-14(6-62)22(34)70)100-37-26(74)30(78)49(90)95-41(37)45(82)83/h13-44,49-56,61-64,69-81,90H,5-8H2,1-4H3,(H,57,65)(H,58,66)(H,59,67)(H,60,68)(H,82,83)(H,84,85)(H,86,87)(H,88,89)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+,41+,42+,43+,44+,49-,50+,51+,52+,53+,54-,55-,56-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 3.27E+4n/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity to immobilized recombinant mouse CD44 hyaluronan binding domain by surface plasmon resonance assay


J Med Chem 57: 2714-25 (2014)


Article DOI: 10.1021/jm5000276
BindingDB Entry DOI: 10.7270/Q2MG7R2P
More data for this
Ligand-Target Pair