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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Coagulation factor XI' and Ligand = 'BDBM413721'   
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 XI


(Homo sapiens (Human))
BDBM413721
PNG
(4-{[(2S)-2-{4-[5-Chloro-2-(1H-tetrazol-1-yl)phenyl...)
Show SMILES CCC[C@@H](C(=O)Nc1ccc(C(N)=O)c(F)c1)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1-n1cnnn1 |r|
Show InChI InChI=1S/C25H23ClFN7O4/c1-3-4-21(25(37)30-15-6-7-16(24(28)36)19(27)10-15)33-12-22(38-2)18(11-23(33)35)17-9-14(26)5-8-20(17)34-13-29-31-32-34/h5-13,21H,3-4H2,1-2H3,(H2,28,36)(H,30,37)/t21-/m0/s1
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PC cid
PC sid
UniChem
US Patent
n/an/a 0.310n/an/an/an/an/an/a


TBA

Assay Description
FXIa: Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting fin...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2W09935
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM413721
PNG
(4-{[(2S)-2-{4-[5-Chloro-2-(1H-tetrazol-1-yl)phenyl...)
Show SMILES CCC[C@@H](C(=O)Nc1ccc(C(N)=O)c(F)c1)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1-n1cnnn1 |r|
Show InChI InChI=1S/C25H23ClFN7O4/c1-3-4-21(25(37)30-15-6-7-16(24(28)36)19(27)10-15)33-12-22(38-2)18(11-23(33)35)17-9-14(26)5-8-20(17)34-13-29-31-32-34/h5-13,21H,3-4H2,1-2H3,(H2,28,36)(H,30,37)/t21-/m0/s1
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.310n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
The factor XIa inhibition of the substances according to the invention is determined using a biochemical test system which utilizes the reaction of a...


US Patent US10421742 (2019)


BindingDB Entry DOI: 10.7270/Q26M3967
More data for this
Ligand-Target Pair