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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Estrogen receptor beta' and Ligand = 'BDBM50462979'   
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
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50462979
PNG
(CHEMBL4244282)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CS\C=C\CCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 |r,t:11|
Show InChI InChI=1S/C73H122N22O15S/c1-9-42(8)59-71(110)93-55(35-41(6)7)68(107)89-50(23-17-30-82-72(78)79)63(102)87-49(64(103)91-54(34-40(4)5)69(108)92-53(33-39(2)3)67(106)90-52(25-27-57(76)96)66(105)85-47(60(77)99)26-28-58(97)98)21-11-10-16-32-111-38-56(70(109)95-59)94-65(104)51(24-18-31-83-73(80)81)88-62(101)48(22-14-15-29-74)86-61(100)45(75)36-43-37-84-46-20-13-12-19-44(43)46/h12-13,16,19-20,32,37,39-42,45,47-56,59,84H,9-11,14-15,17-18,21-31,33-36,38,74-75H2,1-8H3,(H2,76,96)(H2,77,99)(H,85,105)(H,86,100)(H,87,102)(H,88,101)(H,89,107)(H,90,106)(H,91,103)(H,92,108)(H,93,110)(H,94,104)(H,95,109)(H,97,98)(H4,78,79,82)(H4,80,81,83)/b32-16+/t42-,45-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,59-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 178n/an/an/an/an/a



Peking University Shenzhen Graduate School

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human ERbeta LBD (259 to 498 residues) C334S/C369S/C481S triple mutant expressed in Escherichia coli BL21(DE3) using ...

Bioorg Med Chem Lett 28: 2827-2836 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB
More data for this
Ligand-Target Pair