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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Coagulation factor X' and Ligand = 'BDBM50097755'   
Target/Host
(Institution)
LigandTarget/Host
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
Coagulation factor X


(Homo sapiens (Human))
BDBM50097755
PNG
(CHEMBL164249 | N-[[(4-Aminomethyl-cyclohexylmethyl...)
Show SMILES NCC1CCC(CNC(=O)C(NC(=O)c2cccc(c2)C(N)=N)c2cccc(Cl)c2)CC1 |(13.7,-5.77,;12.28,-6.39,;11.06,-5.47,;10.09,-3.97,;8.24,-4.79,;6.77,-4.39,;5.44,-5.19,;4.09,-4.44,;2.78,-5.21,;2.78,-6.75,;1.45,-4.46,;.1,-5.23,;-1.23,-4.46,;-1.24,-2.92,;-2.56,-5.23,;-3.9,-4.46,;-5.23,-5.25,;-5.23,-6.79,;-3.9,-7.56,;-2.56,-6.79,;-3.9,-9.1,;-5.23,-9.87,;-2.56,-9.87,;1.43,-2.92,;.1,-2.15,;.1,-.61,;1.43,.16,;2.78,-.61,;4.09,.18,;2.78,-2.13,;7.73,-5.89,;9.67,-5.07,)|
Show InChI InChI=1S/C24H30ClN5O2/c25-20-6-2-3-17(12-20)21(24(32)29-14-16-9-7-15(13-26)8-10-16)30-23(31)19-5-1-4-18(11-19)22(27)28/h1-6,11-12,15-16,21H,7-10,13-14,26H2,(H3,27,28)(H,29,32)(H,30,31)
PDB
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PC cid
PC sid
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300n/an/an/an/an/an/an/an/a



Prosthetics Molecular Design

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor Xa


Bioorg Med Chem Lett 11: 733-6 (2001)


BindingDB Entry DOI: 10.7270/Q2M32V0B
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50097755
PNG
(CHEMBL164249 | N-[[(4-Aminomethyl-cyclohexylmethyl...)
Show SMILES NCC1CCC(CNC(=O)C(NC(=O)c2cccc(c2)C(N)=N)c2cccc(Cl)c2)CC1 |(13.7,-5.77,;12.28,-6.39,;11.06,-5.47,;10.09,-3.97,;8.24,-4.79,;6.77,-4.39,;5.44,-5.19,;4.09,-4.44,;2.78,-5.21,;2.78,-6.75,;1.45,-4.46,;.1,-5.23,;-1.23,-4.46,;-1.24,-2.92,;-2.56,-5.23,;-3.9,-4.46,;-5.23,-5.25,;-5.23,-6.79,;-3.9,-7.56,;-2.56,-6.79,;-3.9,-9.1,;-5.23,-9.87,;-2.56,-9.87,;1.43,-2.92,;.1,-2.15,;.1,-.61,;1.43,.16,;2.78,-.61,;4.09,.18,;2.78,-2.13,;7.73,-5.89,;9.67,-5.07,)|
Show InChI InChI=1S/C24H30ClN5O2/c25-20-6-2-3-17(12-20)21(24(32)29-14-16-9-7-15(13-26)8-10-16)30-23(31)19-5-1-4-18(11-19)22(27)28/h1-6,11-12,15-16,21H,7-10,13-14,26H2,(H3,27,28)(H,29,32)(H,30,31)
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



Prosthetics Molecular Design

Curated by ChEMBL




Bioorg Med Chem Lett 11: 733-6 (2001)


BindingDB Entry DOI: 10.7270/Q2M32V0B
More data for this
Ligand-Target Pair