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BDBM50069923 Boropeptide analogue::CHEMBL104331

SMILES: OB(O)C(CCCNC=N)NC(=O)CN(CC1(CC1)c1ccccc1)C(=O)CCc1ccccc1

InChI Key: InChIKey=AQOWADPLFQHPQP-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 = 50069923   
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))
BDBM50069923
PNG
(Boropeptide analogue | CHEMBL104331)
Show SMILES OB(O)C(CCCNC=N)NC(=O)CN(CC1(CC1)c1ccccc1)C(=O)CCc1ccccc1
Show InChI InChI=1S/C26H35BN4O4/c28-20-29-17-7-12-23(27(34)35)30-24(32)18-31(25(33)14-13-21-8-3-1-4-9-21)19-26(15-16-26)22-10-5-2-6-11-22/h1-6,8-11,20,23,34-35H,7,12-19H2,(H2,28,29)(H,30,32)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.830n/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))
BDBM50069923
PNG
(Boropeptide analogue | CHEMBL104331)
Show SMILES OB(O)C(CCCNC=N)NC(=O)CN(CC1(CC1)c1ccccc1)C(=O)CCc1ccccc1
Show InChI InChI=1S/C26H35BN4O4/c28-20-29-17-7-12-23(27(34)35)30-24(32)18-31(25(33)14-13-21-8-3-1-4-9-21)19-26(15-16-26)22-10-5-2-6-11-22/h1-6,8-11,20,23,34-35H,7,12-19H2,(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
300n/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