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BDBM50088528 CHEMBL3576921

SMILES: [H][C@@]1(C[C@H](O)[C@H](O)[C@@H](C)O1)O[C@H]1[C@H](C)O[C@@]([H])(O[C@H]2[C@@H](O)C[C@]([H])(O[C@@H]3[C@H](C)CCC[C@]4(C)C=C(C)[C@H](C)C[C@]44OC(=O)C(=C4O)C(=O)[C@@]4(CC)[C@]5([H])[C@@H](C)C(=O)C[C@H](O)[C@@]5([H])C=C(C)[C@@]4([H])\C(CC)=C/[C@H](CO)C[C@H]3C)O[C@@H]2C)[C@H](O)[C@@H]1OC

InChI Key: InChIKey=DRKBZEJUOBNVRH-TXWYELBGSA-N

Data: 1 IC50

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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50088528   
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
Grp78


(Homo sapiens (Human))		BDBM50088528
PNG
(CHEMBL3576921)
Show SMILES [H][C@@]1(C[C@H](O)[C@H](O)[C@@H](C)O1)O[C@H]1[C@H](C)O[C@@]([H])(O[C@H]2[C@@H](O)C[C@]([H])(O[C@@H]3[C@H](C)CCC[C@]4(C)C=C(C)[C@H](C)C[C@]44OC(=O)C(=C4O)C(=O)[C@@]4(CC)[C@]5([H])[C@@H](C)C(=O)C[C@H](O)[C@@]5([H])C=C(C)[C@@]4([H])\C(CC)=C/[C@H](CO)C[C@H]3C)O[C@@H]2C)[C@H](O)[C@@H]1OC |r,wU:39.39,60.64,58.61,48.51,36.37,26.27,25.25,71.76,22.23,19.20,18.18,15.16,82.90,80.87,12.13,1.0,3.3,5.5,65.70,wD:51.54,53.56,75.81,31.32,78.85,11.11,7.7,c:45,74,t:34,66,(-10.48,8.45,;-9.55,8.89,;-8.05,8.71,;-7.15,9.97,;-5.93,9.85,;-7.8,11.37,;-7.08,12.37,;-9.33,11.51,;-9.84,12.63,;-10.22,10.26,;-8.91,7.49,;-9.8,6.24,;-11.34,6.38,;-11.76,7.32,;-12.23,5.13,;-11.57,3.76,;-12.49,3.32,;-10.92,2.36,;-11.82,1.1,;-11.18,-.3,;-10.16,-.4,;-12.07,-1.55,;-13.58,-1.37,;-14.51,-1.8,;-12.94,-2.77,;-13.84,-4.03,;-15.24,-3.38,;-14.93,-2.19,;-16.78,-3.28,;-18.25,-3.74,;-19.45,-4.7,;-20.23,-6.03,;-20.45,-4.82,;-21.44,-5.05,;-22.88,-5.6,;-23.83,-4.82,;-23.12,-7.12,;-24.27,-7.56,;-21.93,-8.09,;-20.47,-7.55,;-18.64,-7.59,;-18.05,-9.01,;-16.84,-9.23,;-19.31,-10.34,;-20.15,-9.05,;-21.29,-9.53,;-18.05,-11.24,;-18.57,-12.35,;-16.56,-11.62,;-15.39,-12.62,;-15.58,-13.63,;-17.13,-13.06,;-17.76,-12.25,;-18.66,-13.26,;-19.4,-12.28,;-19.25,-14.68,;-20.47,-14.84,;-18.31,-15.9,;-16.79,-15.7,;-16.04,-16.68,;-16.19,-14.28,;-15.57,-15.1,;-14.67,-14.09,;-14.07,-12.66,;-12.85,-12.5,;-15.03,-11.44,;-14.03,-11.65,;-13.67,-10.72,;-12.7,-11.93,;-11.49,-11.75,;-12.66,-9.55,;-12.15,-8.1,;-10.61,-8.35,;-9.84,-7.39,;-12.18,-6.56,;-12.78,-5.14,;-11.75,-4.47,;-14.25,-0,;-13.35,1.25,;-13.78,2.19,;-10.06,3.58,;-9.64,2.64,;-9.16,4.84,;-7.63,4.69,;-6.92,5.7,)|
Show InChI InChI=1S/C61H94O18/c1-14-38-21-37(27-62)19-30(5)51(76-45-24-43(66)52(35(10)74-45)78-58-50(68)54(72-13)53(36(11)75-58)77-44-23-42(65)49(67)34(9)73-44)28(3)17-16-18-59(12)25-31(6)32(7)26-61(59)56(70)46(57(71)79-61)55(69)60(15-2)47(38)29(4)20-39-41(64)22-40(63)33(8)48(39)60/h20-21,25,28,30,32-37,39,41-45,47-54,58,62,64-68,70H,14-19,22-24,26-27H2,1-13H3/b38-21-/t28-,30-,32-,33+,34-,35-,36+,37-,39-,41+,42+,43+,44+,45+,47+,48-,49-,50-,51-,52-,53+,54+,58+,59-,60-,61-/m1/s1
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n/an/a 300n/an/an/an/an/an/a



University of California San Diego

Curated by ChEMBL


Assay Description
Inhibition of 2-deoxyglucose-induced GRP78 (unknown origin) expression transfected in human HT1080 cells by luciferase reporter gene assay

J Nat Prod 78: 562-75 (2015)


Article DOI: 10.1021/np500757w
BindingDB Entry DOI: 10.7270/Q2HQ41NZ
More data for this
Ligand-Target Pair