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BDBM50079777 (E)-(1R,9S,12S,13R,14R,21S,23S,24R,25S,27R)-17-Allyl-1,14-dihydroxy-12-[(E)-2-((3R,4R)-4-hydroxy-3-methoxy-cyclohexyl)-1-methyl-vinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-aza-tricyclo[22.3.1.0*4,9*]octacos-18-ene-2,3,10,16-tetraone::CHEMBL66247::FK-506::FR-900506::Prograf::Protopic::TACROLIMUS::Tacrolimus

SMILES: [H][C@]12O[C@](O)([C@H](C)C[C@@H]1OC)C(=O)C(=O)N1CCCC[C@@]1([H])C(=O)O[C@@H]([C@H](C)[C@@H](O)CC(=O)[C@H](CC=C)\C=C(C)\C[C@H](C)C[C@@H]2OC)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC

InChI Key: InChIKey=QJJXYPPXXYFBGM-STMGOOOQSA-N

Data: 1 IC50  1 EC50

PDB links: 31 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB:
Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50079777   
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
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50079777
PNG
((E)-(1R,9S,12S,13R,14R,21S,23S,24R,25S,27R)-17-All...)
Show SMILES CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
Show InChI InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30?,31?,32-,33+,34+,36+,37-,38-,39+,40+,44+/m0/s1
PDB
MMDB

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KEGG

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CHEMBL
MCE
KEGG
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/an/a 0.900n/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)


Article DOI: 10.1016/s0960-894x(99)00336-4
BindingDB Entry DOI: 10.7270/Q2XG9QBD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
calcineurin


(Homo sapiens (Human))
BDBM50079777
PNG
((E)-(1R,9S,12S,13R,14R,21S,23S,24R,25S,27R)-17-All...)
Show SMILES CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H]([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC
Show InChI InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30?,31?,32-,33+,34+,36+,37-,38-,39+,40+,44+/m0/s1
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antibodypedia
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CHEMBL
MCE
KEGG
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 15n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against Calcineurin (CaN phosphatase)


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


Article DOI: 10.1016/s0960-894x(99)00336-4
BindingDB Entry DOI: 10.7270/Q2XG9QBD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)