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BDBM50069937 Boropeptide analogue::CHEMBL102779

SMILES: Cc1cc(C)cc(CCN(CC(=O)NC(CCCNC=N)B(O)O)C(=O)CCc2ccccc2)c1

InChI Key: InChIKey=DDCLHNTVVUNFED-UHFFFAOYSA-N

Data: 2 KI

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 2 hits for monomerid = 50069937   
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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069937
PNG
(Boropeptide analogue | CHEMBL102779)
Show SMILES Cc1cc(C)cc(CCN(CC(=O)NC(CCCNC=N)B(O)O)C(=O)CCc2ccccc2)c1
Show InChI InChI=1S/C26H37BN4O4/c1-20-15-21(2)17-23(16-20)12-14-31(26(33)11-10-22-7-4-3-5-8-22)18-25(32)30-24(27(34)35)9-6-13-29-19-28/h3-5,7-8,15-17,19,24,34-35H,6,9-14,18H2,1-2H3,(H2,28,29)(H,30,32)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.370n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was tested.


Bioorg Med Chem Lett 8: 301-6 (1999)


BindingDB Entry DOI: 10.7270/Q2542MRM
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50069937
PNG
(Boropeptide analogue | CHEMBL102779)
Show SMILES Cc1cc(C)cc(CCN(CC(=O)NC(CCCNC=N)B(O)O)C(=O)CCc2ccccc2)c1
Show InChI InChI=1S/C26H37BN4O4/c1-20-15-21(2)17-23(16-20)12-14-31(26(33)11-10-22-7-4-3-5-8-22)18-25(32)30-24(27(34)35)9-6-13-29-19-28/h3-5,7-8,15-17,19,24,34-35H,6,9-14,18H2,1-2H3,(H2,28,29)(H,30,32)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
30n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity towards complement factor Xa.


Bioorg Med Chem Lett 8: 301-6 (1999)


BindingDB Entry DOI: 10.7270/Q2542MRM
More data for this
Ligand-Target Pair