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BDBM50461248 CHEMBL4227295

SMILES: CC(C)C[C@H](NC(=O)c1ccc(cc1)-c1ccccc1)C(=O)NC1(CC1)C#N

InChI Key: InChIKey=HKCJMGIUXGADPK-FQEVSTJZSA-N

Data: 5 IC50

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 5 hits for monomerid = 50461248   
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
Cathepsin S


(Homo sapiens (Human))
BDBM50461248
PNG
(CHEMBL4227295)
Show SMILES CC(C)C[C@H](NC(=O)c1ccc(cc1)-c1ccccc1)C(=O)NC1(CC1)C#N
Show InChI InChI=1S/C23H25N3O2/c1-16(2)14-20(22(28)26-23(15-24)12-13-23)25-21(27)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-11,16,20H,12-14H2,1-2H3,(H,25,27)(H,26,28)/t20-/m0/s1
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PC sid
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n/an/a 85n/an/an/an/an/an/a



IRBM Science Park

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 28: 1540-1544 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.069
BindingDB Entry DOI: 10.7270/Q2G44SW1
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50461248
PNG
(CHEMBL4227295)
Show SMILES CC(C)C[C@H](NC(=O)c1ccc(cc1)-c1ccccc1)C(=O)NC1(CC1)C#N
Show InChI InChI=1S/C23H25N3O2/c1-16(2)14-20(22(28)26-23(15-24)12-13-23)25-21(27)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-11,16,20H,12-14H2,1-2H3,(H,25,27)(H,26,28)/t20-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



IRBM Science Park

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin K


Bioorg Med Chem Lett 28: 1540-1544 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.069
BindingDB Entry DOI: 10.7270/Q2G44SW1
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50461248
PNG
(CHEMBL4227295)
Show SMILES CC(C)C[C@H](NC(=O)c1ccc(cc1)-c1ccccc1)C(=O)NC1(CC1)C#N
Show InChI InChI=1S/C23H25N3O2/c1-16(2)14-20(22(28)26-23(15-24)12-13-23)25-21(27)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-11,16,20H,12-14H2,1-2H3,(H,25,27)(H,26,28)/t20-/m0/s1
PDB
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PC cid
PC sid
UniChem
Article
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n/an/a 492n/an/an/an/an/an/a



IRBM Science Park

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L


Bioorg Med Chem Lett 28: 1540-1544 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.069
BindingDB Entry DOI: 10.7270/Q2G44SW1
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM50461248
PNG
(CHEMBL4227295)
Show SMILES CC(C)C[C@H](NC(=O)c1ccc(cc1)-c1ccccc1)C(=O)NC1(CC1)C#N
Show InChI InChI=1S/C23H25N3O2/c1-16(2)14-20(22(28)26-23(15-24)12-13-23)25-21(27)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-11,16,20H,12-14H2,1-2H3,(H,25,27)(H,26,28)/t20-/m0/s1
PDB
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Reactome pathway
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.72E+3n/an/an/an/an/an/a



IRBM Science Park

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin B


Bioorg Med Chem Lett 28: 1540-1544 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.069
BindingDB Entry DOI: 10.7270/Q2G44SW1
More data for this
Ligand-Target Pair
Falcipain 2


(Plasmodium falciparum)
BDBM50461248
PNG
(CHEMBL4227295)
Show SMILES CC(C)C[C@H](NC(=O)c1ccc(cc1)-c1ccccc1)C(=O)NC1(CC1)C#N
Show InChI InChI=1S/C23H25N3O2/c1-16(2)14-20(22(28)26-23(15-24)12-13-23)25-21(27)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-11,16,20H,12-14H2,1-2H3,(H,25,27)(H,26,28)/t20-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 27n/an/an/an/an/an/a



IRBM Science Park

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum falcipain-2


Bioorg Med Chem Lett 28: 1540-1544 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.069
BindingDB Entry DOI: 10.7270/Q2G44SW1
More data for this
Ligand-Target Pair