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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 = 'BDBM50102531'   
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))		BDBM50102531
PNG
(CHEMBL427961 | YVDGFYACYMDV-NH2)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C65H83N13O19S3/c1-33(2)54(55(67)87)78-63(95)48(29-53(85)86)75-59(91)43(22-23-98-4)71-62(94)46(27-38-14-20-41(81)21-15-38)73-64(96)49-31-99-100-32-50(77-57(89)42(66)24-36-10-16-39(79)17-11-36)65(97)74-47(28-52(83)84)58(90)68-30-51(82)70-44(25-35-8-6-5-7-9-35)61(93)72-45(26-37-12-18-40(80)19-13-37)60(92)69-34(3)56(88)76-49/h5-21,33-34,42-50,54,79-81H,22-32,66H2,1-4H3,(H2,67,87)(H,68,90)(H,69,92)(H,70,82)(H,71,94)(H,72,93)(H,73,96)(H,74,97)(H,75,91)(H,76,88)(H,77,89)(H,78,95)(H,83,84)(H,85,86)/t34-,42-,43-,44-,45-,46-,47-,48-,49-,50-,54-/m0/s1
PDB
MMDB

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PC cid
PC sid
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Similars
PubMed
n/an/an/a 150n/an/an/an/an/a



University of Pennsylvania School of Medicine

Curated by ChEMBL


Assay Description
Dissociation constant for peptide inhibtor binding to HER2 receptor

J Med Chem 44: 2565-74 (2001)


BindingDB Entry DOI: 10.7270/Q2P55MTN
More data for this
Ligand-Target Pair