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BDBM50008911 CHEMBL3237622

SMILES: [H][C@@]1(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[C@H]8[C@H](O)[C@@H](CO)O[C@@]([H])(O[C@H]9[C@H](O)[C@@H](O)[C@H](O)O[C@@H]9C(O)=O)[C@@H]8NC(C)=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]([C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O)C(O)=O

InChI Key: InChIKey=GEUBDIOSUZLMAX-ZWFIBOQLSA-N

Data: 1 IC50  2 Kd

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 3 hits for monomerid = 50008911   
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
CD44 antigen


(Homo sapiens)
BDBM50008911
PNG
(CHEMBL3237622)
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[C@H]8[C@H](O)[C@@H](CO)O[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@H](O)O[C@@H]9C(O)=O)[C@@H]8NC(C)=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/C70H107N5O56/c1-11(81)71-21-31(91)26(86)16(6-76)113-62(21)123-47-33(93)38(98)67(128-52(47)57(104)105)120-43-23(73-13(3)83)64(115-18(8-78)28(43)88)125-49-35(95)40(100)69(130-54(49)59(108)109)122-45-25(75-15(5)85)66(117-20(10-80)30(45)90)127-50-36(96)41(101)70(131-55(50)60(110)111)121-44-24(74-14(4)84)65(116-19(9-79)29(44)89)126-48-34(94)39(99)68(129-53(48)58(106)107)119-42-22(72-12(2)82)63(114-17(7-77)27(42)87)124-46-32(92)37(97)61(112)118-51(46)56(102)103/h16-55,61-70,76-80,86-101,112H,6-10H2,1-5H3,(H,71,81)(H,72,82)(H,73,83)(H,74,84)(H,75,85)(H,102,103)(H,104,105)(H,106,107)(H,108,109)(H,110,111)/t16-,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-,45-,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,61-,62+,63+,64+,65+,66+,67-,68-,69-,70-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/a 1.15E+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


(Homo sapiens)
BDBM50008911
PNG
(CHEMBL3237622)
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[C@H]8[C@H](O)[C@@H](CO)O[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@H](O)O[C@@H]9C(O)=O)[C@@H]8NC(C)=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/C70H107N5O56/c1-11(81)71-21-31(91)26(86)16(6-76)113-62(21)123-47-33(93)38(98)67(128-52(47)57(104)105)120-43-23(73-13(3)83)64(115-18(8-78)28(43)88)125-49-35(95)40(100)69(130-54(49)59(108)109)122-45-25(75-15(5)85)66(117-20(10-80)30(45)90)127-50-36(96)41(101)70(131-55(50)60(110)111)121-44-24(74-14(4)84)65(116-19(9-79)29(44)89)126-48-34(94)39(99)68(129-53(48)58(106)107)119-42-22(72-12(2)82)63(114-17(7-77)27(42)87)124-46-32(92)37(97)61(112)118-51(46)56(102)103/h16-55,61-70,76-80,86-101,112H,6-10H2,1-5H3,(H,71,81)(H,72,82)(H,73,83)(H,74,84)(H,75,85)(H,102,103)(H,104,105)(H,106,107)(H,108,109)(H,110,111)/t16-,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-,45-,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,61-,62+,63+,64+,65+,66+,67-,68-,69-,70-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 4.80E+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


(Mus musculus)
BDBM50008911
PNG
(CHEMBL3237622)
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[C@H]8[C@H](O)[C@@H](CO)O[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@H](O)O[C@@H]9C(O)=O)[C@@H]8NC(C)=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/C70H107N5O56/c1-11(81)71-21-31(91)26(86)16(6-76)113-62(21)123-47-33(93)38(98)67(128-52(47)57(104)105)120-43-23(73-13(3)83)64(115-18(8-78)28(43)88)125-49-35(95)40(100)69(130-54(49)59(108)109)122-45-25(75-15(5)85)66(117-20(10-80)30(45)90)127-50-36(96)41(101)70(131-55(50)60(110)111)121-44-24(74-14(4)84)65(116-19(9-79)29(44)89)126-48-34(94)39(99)68(129-53(48)58(106)107)119-42-22(72-12(2)82)63(114-17(7-77)27(42)87)124-46-32(92)37(97)61(112)118-51(46)56(102)103/h16-55,61-70,76-80,86-101,112H,6-10H2,1-5H3,(H,71,81)(H,72,82)(H,73,83)(H,74,84)(H,75,85)(H,102,103)(H,104,105)(H,106,107)(H,108,109)(H,110,111)/t16-,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-,45-,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,61-,62+,63+,64+,65+,66+,67-,68-,69-,70-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/a 2.17E+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