Reaction Details Report a problem with these data
Target
Thermolysin
Ligand
BDBM50396788
Substrate
n/a
Meas. Tech.
ChEMBL_864915 (CHEMBL2175865)
Ki
19.1±n/a nM
Citation
 Nasief, NN; Tan, H; Kong, J; Hangauer, D Water mediated ligand functional group cooperativity: the contribution of a methyl group to binding affinity is enhanced by a COO(-) group through changes in the structure and thermodynamics of the hydration waters of ligand-thermolysin complexes. J Med Chem 55:8283-302 (2012) [PubMed]  Article 
Target
Name:
Thermolysin
Synonyms:
THER_BACTH | npr
Type:
PROTEIN
Mol. Mass.:
60097.54
Organism:
Bacillus thermoproteolyticus
Description:
ChEMBL_1468794
Residue:
548
Sequence:
MKMKMKLASFGLAAGLAAQVFLPYNALASTEHVTWNQQFQTPQFISGDLLKVNGTSPEELVYQYVEKNENKFKFHENAKDTLQLKEKKNDNLGFTFMRFQQTYKGIPVFGAVVTSHVKDGTLTALSGTLIPNLDTKGSLKSGKKLSEKQARDIAEKDLVANVTKEVPEYEQGKDTEFVVYVNGDEASLAYVVNLNFLTPEPGNWLYIIDAVDGKILNKFNQLDAAKPGDVKSITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSQMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK
  
Inhibitor
Name:
BDBM50396788
Synonyms:
CHEMBL2172738
Type:
Small organic molecule
Emp. Form.:
C18H26N3O7P
Mol. Mass.:
427.3898
SMILES:
CC(C)C[C@H](NP([O-])(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C([O-])=O |r|
Structure:
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