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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 = 'BDBM50079776'   
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))		BDBM50079776
PNG
(17-Ethyl-1,14-dihydroxy-12-(2-{4-[2-hydroxy-2-(3-t...)
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)c2cccc(c2)C(F)(F)F)[C@@H](C1)OC |c:3|
Show InChI InChI=1S/C52H76F3NO13/c1-10-35-21-29(2)20-30(3)22-44(65-8)47-45(66-9)24-32(5)51(63,69-47)48(60)49(61)56-19-12-11-16-38(56)50(62)68-46(33(6)39(57)27-40(35)58)31(4)23-34-17-18-42(43(25-34)64-7)67-28-41(59)36-14-13-15-37(26-36)52(53,54)55/h13-15,21,23,26,30,32-35,38-39,41-47,57,59,63H,10-12,16-20,22,24-25,27-28H2,1-9H3/b29-21+,31-23+/t30-,32+,33+,34?,35+,38-,39+,41+,42+,43+,44-,45-,46+,47+,51+/m0/s1
PDB
MMDB

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Similars
PubMed
n/an/an/an/a 45n/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