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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Heparanase' and Ligand = 'BDBM50307392'   
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
Heparanase


(Homo sapiens (Human))
BDBM50307392
PNG
(3-(4-Phenyl[1,2,3]triazol-1-yl)propyl 2,3,4,6-Tetr...)
Show SMILES [O-]S(=O)(=O)OC[C@H]1O[C@H](OCCCn2cc(nn2)-c2ccccc2)[C@@H](O[C@H]2O[C@H](COS([O-])(=O)=O)[C@@H](OS([O-])(=O)=O)[C@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](OS([O-])(=O)=O)[C@H](O[C@H]4O[C@H](COS([O-])(=O)=O)[C@@H](OS([O-])(=O)=O)[C@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](OS([O-])(=O)=O)[C@H](OS([O-])(=O)=O)[C@@H]5OS([O-])(=O)=O)[C@@H]4OS([O-])(=O)=O)[C@@H]3OS([O-])(=O)=O)[C@@H]2OS([O-])(=O)=O)[C@@H](OS([O-])(=O)=O)[C@@H]1OS([O-])(=O)=O |r|
Show InChI InChI=1S/C41H63N3O74S16/c45-119(46,47)94-10-17-22(108-124(60,61)62)27(104-39-34(116-132(84,85)86)28(23(109-125(63,64)65)18(101-39)11-95-120(48,49)50)106-41-36(118-134(90,91)92)31(114-130(78,79)80)26(112-128(72,73)74)21(103-41)14-98-123(57,58)59)33(115-131(81,82)83)38(100-17)105-29-24(110-126(66,67)68)19(12-96-121(51,52)53)102-40(35(29)117-133(87,88)89)107-32-30(113-129(75,76)77)25(111-127(69,70)71)20(13-97-122(54,55)56)99-37(32)93-8-4-7-44-9-16(42-43-44)15-5-2-1-3-6-15/h1-3,5-6,9,17-41H,4,7-8,10-14H2,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)/p-16/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38-,39-,40-,41-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

DrugBank
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PC cid
PC sid
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Similars

Article
PubMed
n/an/an/a 350n/an/an/an/an/a



Progen Pharmaceuticals Limited

Curated by ChEMBL


Assay Description
Inhibition of human recombinant heparanase


J Med Chem 53: 1686-99 (2010)


Article DOI: 10.1021/jm901449m
BindingDB Entry DOI: 10.7270/Q2PG1SPH
More data for this
Ligand-Target Pair