Reaction Details Report a problem with these data
Target
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
Ligand
BDBM50345549
Substrate
n/a
Meas. Tech.
ChEMBL_751559 (CHEMBL1787485)
Ki
44000±n/a nM
Citation
 Duncan, KE; Dempsey, BR; Killip, LE; Adams, J; Bailey, ML; Lajoie, GA; Litchfield, DW; Brandl, CJ; Shaw, GS; Shilton, BH Discovery and characterization of a nonphosphorylated cyclic peptide inhibitor of the peptidylprolyl isomerase, Pin1. J Med Chem 54:3854-65 (2011) [PubMed]  Article 
Target
Name:
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
Synonyms:
PIN1 | PIN1_HUMAN | PPIase Pin1 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
Type:
PROTEIN
Mol. Mass.:
18248.11
Organism:
Homo sapiens (Human)
Description:
ChEMBL_1502595
Residue:
163
Sequence:
MADEEKLPPGWEKRMSRSSGRVYYFNHITNASQWERPSGNSSSGGKNGQGEPARVRCSHLLVKHSQSRRPSSWRQEKITRTKEEALELINGYIQKIKSGEEDFESLASQFSDCSSAKARGDLGAFSRGQMQKPFEDASFALRTGEMSGPVFTDSGIHIILRTE
  
Inhibitor
Name:
BDBM50345549
Synonyms:
CHEMBL1784539 | CRYPEVEIC
Type:
Small organic molecule
Emp. Form.:
C47H74N12O15S2
Mol. Mass.:
1111.292
SMILES:
[#6]-[#6]-[#6@H](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-c1ccc(-[#8])cc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#16])-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#16])-[#6](-[#8])=O |r|
Structure:
Search PDB for entries with ligand similarity: