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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'P-selectin' and Ligand = 'BDBM50214503'   
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
P-selectin


(Homo sapiens (Human))
BDBM50214503
PNG
(CHEMBL3215418)
Show SMILES [#6]-[#6@@H]-1-[#8]-[#6@@H](-[#8]-[#6@@H]-2-[#6@H](-[#7]-[#6](-[#6])=O)-[#6@H](-[#8]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](/[#16])\[#7]=[#6]-3/[#6]=[#6]\[#6](\[#6](=[#6]-3)-[#6](-[#8])=O)=[#6]-3/c4ccc(-[#8])cc4-[#8]-c4cc(-[#8])ccc-34)-[#8]-[#6@@H](-[#6]-[#8])-[#6@H]-2-[#8]-[#6@@H]-2-[#8]-[#6@@H](-[#6]-[#8])-[#6@H](-[#8])-[#6@H](-[#8][C@@]3([#6]-[#6@@H](-[#8])-[#6@@H](-[#7]-[#6](-[#6])=O)-[#6@@H](-[#8]3)-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])[#6](-[#8])=O)-[#6@@H]-2-[#8])-[#6@@H](-[#8])-[#6@@H](-[#8])-[#6@@H]-1-[#8] |c:24,27|
Show InChI InChI=1S/C58H76N4O28S/c1-23-42(72)45(75)46(76)54(83-23)88-50-41(61-25(3)67)53(82-15-7-5-4-6-14-59-57(91)62-26-8-11-29(32(16-26)52(78)79)39-30-12-9-27(68)17-35(30)84-36-18-28(69)10-13-31(36)39)86-38(22-65)48(50)87-55-47(77)51(44(74)37(21-64)85-55)90-58(56(80)81)19-33(70)40(60-24(2)66)49(89-58)43(73)34(71)20-63/h8-13,16-18,23,33-34,37-38,40-51,53-55,63-65,68-77H,4-7,14-15,19-22H2,1-3H3,(H,59,91)(H,60,66)(H,61,67)(H,78,79)(H,80,81)/b62-26+/t23-,33+,34+,37-,38-,40+,41-,42+,43+,44-,45-,46-,47-,48+,49+,50+,51-,53+,54-,55-,58-/m0/s1
PDB
MMDB

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Similars

Article
n/an/a 9.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of HL60 cell adhesion to recombinant P-selectin-IgG fusion protein obtained from transfected COS cells


Bioorg Med Chem Lett 6: 509-514 (1996)


Article DOI: 10.1016/0960-894X(96)00057-1
BindingDB Entry DOI: 10.7270/Q27944P1
More data for this
Ligand-Target Pair