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BDBM50008912 CHEMBL3237623

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[C@H]%10[C@H](O)[C@@H](CO)O[C@@]([H])(O[C@H]%11[C@H](O)[C@@H](O)[C@H](O)O[C@@H]%11C(O)=O)[C@@H]%10NC(C)=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=ZKPVXCKWFSTZIT-OMUUTGNTSA-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 = 50008912   
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)
BDBM50008912
PNG
(CHEMBL3237623)
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[C@H]%10[C@H](O)[C@@H](CO)O[C@@H](O[C@H]%11[C@H](O)[C@@H](O)[C@H](O)O[C@@H]%11C(O)=O)[C@@H]%10NC(C)=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/C84H128N6O67/c1-13(97)85-25-37(109)31(103)19(7-91)135-74(25)147-56-39(111)45(117)80(153-62(56)68(124)125)143-51-27(87-15(3)99)76(137-21(9-93)33(51)105)149-58-41(113)47(119)82(155-64(58)70(128)129)145-53-29(89-17(5)101)78(139-23(11-95)35(53)107)151-60-43(115)49(121)84(157-66(60)72(132)133)146-54-30(90-18(6)102)79(140-24(12-96)36(54)108)152-59-42(114)48(120)83(156-65(59)71(130)131)144-52-28(88-16(4)100)77(138-22(10-94)34(52)106)150-57-40(112)46(118)81(154-63(57)69(126)127)142-50-26(86-14(2)98)75(136-20(8-92)32(50)104)148-55-38(110)44(116)73(134)141-61(55)67(122)123/h19-66,73-84,91-96,103-121,134H,7-12H2,1-6H3,(H,85,97)(H,86,98)(H,87,99)(H,88,100)(H,89,101)(H,90,102)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H,132,133)/t19-,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+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,73-,74+,75+,76+,77+,78+,79+,80-,81-,82-,83-,84-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/an/a 3.40E+3n/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)
BDBM50008912
PNG
(CHEMBL3237623)
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[C@H]%10[C@H](O)[C@@H](CO)O[C@@H](O[C@H]%11[C@H](O)[C@@H](O)[C@H](O)O[C@@H]%11C(O)=O)[C@@H]%10NC(C)=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/C84H128N6O67/c1-13(97)85-25-37(109)31(103)19(7-91)135-74(25)147-56-39(111)45(117)80(153-62(56)68(124)125)143-51-27(87-15(3)99)76(137-21(9-93)33(51)105)149-58-41(113)47(119)82(155-64(58)70(128)129)145-53-29(89-17(5)101)78(139-23(11-95)35(53)107)151-60-43(115)49(121)84(157-66(60)72(132)133)146-54-30(90-18(6)102)79(140-24(12-96)36(54)108)152-59-42(114)48(120)83(156-65(59)71(130)131)144-52-28(88-16(4)100)77(138-22(10-94)34(52)106)150-57-40(112)46(118)81(154-63(57)69(126)127)142-50-26(86-14(2)98)75(136-20(8-92)32(50)104)148-55-38(110)44(116)73(134)141-61(55)67(122)123/h19-66,73-84,91-96,103-121,134H,7-12H2,1-6H3,(H,85,97)(H,86,98)(H,87,99)(H,88,100)(H,89,101)(H,90,102)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H,132,133)/t19-,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+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,73-,74+,75+,76+,77+,78+,79+,80-,81-,82-,83-,84-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 3.60E+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)
BDBM50008912
PNG
(CHEMBL3237623)
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[C@H]%10[C@H](O)[C@@H](CO)O[C@@H](O[C@H]%11[C@H](O)[C@@H](O)[C@H](O)O[C@@H]%11C(O)=O)[C@@H]%10NC(C)=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/C84H128N6O67/c1-13(97)85-25-37(109)31(103)19(7-91)135-74(25)147-56-39(111)45(117)80(153-62(56)68(124)125)143-51-27(87-15(3)99)76(137-21(9-93)33(51)105)149-58-41(113)47(119)82(155-64(58)70(128)129)145-53-29(89-17(5)101)78(139-23(11-95)35(53)107)151-60-43(115)49(121)84(157-66(60)72(132)133)146-54-30(90-18(6)102)79(140-24(12-96)36(54)108)152-59-42(114)48(120)83(156-65(59)71(130)131)144-52-28(88-16(4)100)77(138-22(10-94)34(52)106)150-57-40(112)46(118)81(154-63(57)69(126)127)142-50-26(86-14(2)98)75(136-20(8-92)32(50)104)148-55-38(110)44(116)73(134)141-61(55)67(122)123/h19-66,73-84,91-96,103-121,134H,7-12H2,1-6H3,(H,85,97)(H,86,98)(H,87,99)(H,88,100)(H,89,101)(H,90,102)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H,132,133)/t19-,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+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,73-,74+,75+,76+,77+,78+,79+,80-,81-,82-,83-,84-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 6.40E+3n/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