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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Receptor tyrosine-protein kinase erbB-2' and Ligand = 'BDBM50428477'   
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
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50428477
PNG
(CHEMBL2335173)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(C)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O |r|
Show InChI InChI=1S/C63H89N17O19S/c1-31(81)50(60(96)75-41(53(89)68-28-49(66)88)24-35-10-6-5-7-11-35)77-59(95)45-12-8-22-79(45)62(98)46-13-9-23-80(46)63(99)52(33(3)83)78-61(97)51(32(2)82)76-57(93)42(25-36-14-16-38(85)17-15-36)73-56(92)43(26-37-27-67-30-69-37)74-55(91)40(19-21-48(65)87)71-54(90)39(18-20-47(64)86)72-58(94)44(29-100)70-34(4)84/h5-7,10-11,14-17,27,30-33,39-46,50-52,81-83,85,100H,8-9,12-13,18-26,28-29H2,1-4H3,(H2,64,86)(H2,65,87)(H2,66,88)(H,67,69)(H,68,89)(H,70,84)(H,71,90)(H,72,94)(H,73,92)(H,74,91)(H,75,96)(H,76,93)(H,77,95)(H,78,97)/t31-,32-,33-,39+,40+,41+,42+,43+,44+,45+,46+,50+,51+,52+/m1/s1
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Similars
Article
PubMed
n/an/an/a 174n/an/an/an/an/a



Institute of Biostructures and Bioimages

Curated by ChEMBL


Assay Description
Binding affinity to synthetic peptide mimicking HER2 subdomain 4 (unknown origin) by fluorescence spectroscopic analysis

Eur J Med Chem 61: 116-21 (2013)


Article DOI: 10.1016/j.ejmech.2012.09.024
BindingDB Entry DOI: 10.7270/Q2R78GK9
More data for this
Ligand-Target Pair