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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Peptidyl-prolyl cis-trans isomerase FKBP1A' and Ligand = 'BDBM50079778'   
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
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50079778
PNG
(12-(2-{4-[2-(3,4-Difluoro-phenyl)-2-hydroxy-ethoxy...)
Show SMILES CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@H](O)CC1=O)C(\C)=C\C1CC[C@@H](OC[C@@H](O)c2ccc(F)c(F)c2)[C@@H](C1)OC |c:3|
Show InChI InChI=1S/C51H75F2NO13/c1-10-34-20-28(2)19-29(3)21-44(63-8)47-45(64-9)23-31(5)51(61,67-47)48(58)49(59)54-18-12-11-13-38(54)50(60)66-46(32(6)39(55)26-40(34)56)30(4)22-33-14-17-42(43(24-33)62-7)65-27-41(57)35-15-16-36(52)37(53)25-35/h15-16,20,22,25,29,31-34,38-39,41-47,55,57,61H,10-14,17-19,21,23-24,26-27H2,1-9H3/b28-20+,30-22+/t29-,31+,32+,33?,34+,38-,39+,41+,42+,43+,44-,45-,46+,47+,51+/m0/s1
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PubMed
n/an/an/an/a 7.5n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Effective concentration against FK506 binding protein 12 using [3H]-dihydro FK-506

Bioorg Med Chem Lett 9: 2089-94 (1999)


BindingDB Entry DOI: 10.7270/Q2XG9QBD
More data for this
Ligand-Target Pair