BindingDB logo
myBDB logout

BDBM50071465 Ascomycin derivative::CHEMBL428499

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\[C@@H]1CC[C@@H](OCc2nc(c[nH]2)-c2ccccc2)[C@@H](C1)OC

InChI Key: InChIKey=CJZYWDNEPXNCOT-ZFNFJPMHSA-N

Data: 1 EC50

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50071465   
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
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))		BDBM50071465
PNG
(Ascomycin derivative | CHEMBL428499)
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\[C@@H]1CC[C@@H](OCc2nc(c[nH]2)-c2ccccc2)[C@@H](C1)OC |c:3|
Show InChI InChI=1S/C53H77N3O12/c1-10-37-23-31(2)22-32(3)24-45(64-8)49-46(65-9)26-34(5)53(62,68-49)50(59)51(60)56-21-15-14-18-40(56)52(61)67-48(35(6)41(57)28-42(37)58)33(4)25-36-19-20-43(44(27-36)63-7)66-30-47-54-29-39(55-47)38-16-12-11-13-17-38/h11-13,16-17,23,25,29,32,34-37,40-41,43-46,48-49,57,62H,10,14-15,18-22,24,26-28,30H2,1-9H3,(H,54,55)/b31-23+,33-25+/t32-,34+,35+,36-,37+,40-,41-,43+,44+,45-,46-,48+,49+,53+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/an/an/a 22n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound for FK506 binding protein 12 using [3H]-dihydro FK-506 radioligand was determined

Bioorg Med Chem Lett 8: 2253-8 (1999)


BindingDB Entry DOI: 10.7270/Q22V2F8K
More data for this
Ligand-Target Pair