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PDB code 1YT7

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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
Cathepsin K

  (215/215 = 100%)
(Homo sapiens (human))
BDBM50169488
PNG
((1R)-2,2-DIMETHYL-1-({5-[4-(TRIFLUOROMETHYL)PHENYL...)
Show SMILES CCCC[C@H](NC(=O)O[C@H](Cc1nnc(o1)-c1ccc(cc1)C(F)(F)F)C(C)(C)C)C(=O)C(=O)NN1CCOC1=O
Show InChI InChI=1S/C26H32F3N5O7/c1-5-6-7-17(20(35)21(36)33-34-12-13-39-24(34)38)30-23(37)40-18(25(2,3)4)14-19-31-32-22(41-19)15-8-10-16(11-9-15)26(27,28)29/h8-11,17-18H,5-7,12-14H2,1-4H3,(H,30,37)(H,33,36)/t17-,18+/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem
AffyNet 
PDB
Article
PubMed
n/an/a 0.129n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin K

  (215/215 = 100%)
(Homo sapiens (human))
BDBM50169488
PNG
((1R)-2,2-DIMETHYL-1-({5-[4-(TRIFLUOROMETHYL)PHENYL...)
Show SMILES CCCC[C@H](NC(=O)O[C@H](Cc1nnc(o1)-c1ccc(cc1)C(F)(F)F)C(C)(C)C)C(=O)C(=O)NN1CCOC1=O
Show InChI InChI=1S/C26H32F3N5O7/c1-5-6-7-17(20(35)21(36)33-34-12-13-39-24(34)38)30-23(37)40-18(25(2,3)4)14-19-31-32-22(41-19)15-8-10-16(11-9-15)26(27,28)29/h8-11,17-18H,5-7,12-14H2,1-4H3,(H,30,37)(H,33,36)/t17-,18+/m0/s1
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem
AffyNet 
PDB
Article
PubMed
n/an/a 130n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of 10 lM Cbz-Phe-Arg-AMC binding to human cathepsin K in fluorescence assay with 100 mM NaOAc


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output