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BDBM50462407 CHEMBL4250540

SMILES: CO[C@H]1C[C@H](C)CC2=C(NCCCCNC3=C4C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)\C=C(C)\[C@H](OC(N)=O)[C@@H](OC)\C=C/C=C(C)/C(=O)NC(=CC3=O)C4=O)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O

InChI Key: InChIKey=GAKXGNSPLDCQIF-DOFJNMHWSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50462407   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50462407
PNG
(CHEMBL4250540)
Show SMILES CO[C@H]1C[C@H](C)CC2=C(NCCCCNC3=C4C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)\C=C(C)\[C@H](OC(N)=O)[C@@H](OC)\C=C/C=C(C)/C(=O)NC(=CC3=O)C4=O)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O
Show InChI InChI=1S/C60H84N6O16/c1-31-23-39-49(43(67)29-41(53(39)71)65-57(73)33(3)17-15-19-45(77-9)55(81-59(61)75)37(7)27-35(5)51(69)47(25-31)79-11)63-21-13-14-22-64-50-40-24-32(2)26-48(80-12)52(70)36(6)28-38(8)56(82-60(62)76)46(78-10)20-16-18-34(4)58(74)66-42(54(40)72)30-44(50)68/h15-20,27-32,35-36,45-48,51-52,55-56,63-64,69-70H,13-14,21-26H2,1-12H3,(H2,61,75)(H2,62,76)(H,65,73)(H,66,74)/b19-15-,20-16-,33-17+,34-18+,37-27+,38-28+/t31-,32-,35+,36+,45+,46+,47+,48+,51-,52-,55+,56+/m1/s1
PDB
MMDB

Reactome pathway

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 60n/an/an/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Inhibition of HER2 in human MCF-7 cells after 24 hrs by immunoblotting analysis


Eur J Med Chem 151: 62-97 (2018)


Article DOI: 10.1016/j.ejmech.2018.03.057
BindingDB Entry DOI: 10.7270/Q2NC63V1
More data for this
Ligand-Target Pair