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BDBM50210878 CHEMBL3985782

SMILES: [H][C@@]1(C[C@@](O)(Cc2c(O)c3C(=O)c4cccc(OC)c4C(=O)c3c(O)c12)C(=O)CO)O[C@H]1C[C@H](NC(=O)CCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(=O)N[C@@H](Cc2ccccc2)C(O)=O)c2cccc3ccccc23)[C@H](O)[C@H](C)O1

InChI Key: InChIKey=YXLSBHVODNFZDJ-YSGGQJGXSA-N

Data: 1 Kd

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

Found 1 hit for monomerid = 50210878   
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
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50210878
PNG
(CHEMBL3985782)
Show SMILES [H][C@@]1(C[C@@](O)(Cc2c(O)c3C(=O)c4cccc(OC)c4C(=O)c3c(O)c12)C(=O)CO)O[C@H]1C[C@H](NC(=O)CCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(=O)N[C@@H](Cc2ccccc2)C(O)=O)c2cccc3ccccc23)[C@H](O)[C@H](C)O1 |r|
Show InChI InChI=1S/C60H67N7O17/c1-30-52(73)39(26-47(83-30)84-42-28-60(81,43(69)29-68)27-36-49(42)56(77)51-50(54(36)75)53(74)35-18-9-20-41(82-2)48(35)55(51)76)65-45(71)22-10-21-44(70)64-37(19-11-23-63-59(61)62)57(78)67-38(34-17-8-15-32-14-6-7-16-33(32)34)25-46(72)66-40(58(79)80)24-31-12-4-3-5-13-31/h3-9,12-18,20,30,37-40,42,47,52,68,73,75,77,81H,10-11,19,21-29H2,1-2H3,(H,64,70)(H,65,71)(H,66,72)(H,67,78)(H,79,80)(H4,61,62,63)/t30-,37-,38-,39-,40-,42-,47-,52+,60-/m0/s1
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PC cid
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Similars
Article
PubMed
n/an/an/a 172n/an/an/an/an/a



University of Louisiana at Monroe

Curated by ChEMBL


Assay Description
Binding affinity to HER2 domain-4 (unknown origin) by SPR assay

Eur J Med Chem 125: 914-924 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.015
BindingDB Entry DOI: 10.7270/Q2PR7Z4F
More data for this
Ligand-Target Pair