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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Coagulation factor IX' and Ligand = 'BDBM241441'   
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 IX


(Homo sapiens (Human))
BDBM241441
PNG
(US9409908, 177 | US9409908, 178 | US9409908, 73)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](N3CC(C)C(=CC3=O)c3c(F)ccc(Cl)c3F)c3cc-2ccn3)c1 |r,c:23|
Show InChI InChI=1/C32H31ClF2N4O4/c1-17-5-4-6-27(39-16-18(2)22(15-28(39)40)29-24(34)10-9-23(33)30(29)35)26-13-19(11-12-36-26)21-8-7-20(37-32(42)43-3)14-25(21)38-31(17)41/h7-15,17-18,27H,4-6,16H2,1-3H3,(H,37,42)(H,38,41)/t17-,18?,27+/s2
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US Patent
0.800n/an/an/an/an/an/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...


US Patent US9409908 (2016)


BindingDB Entry DOI: 10.7270/Q27943K8
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM241441
PNG
(US9409908, 177 | US9409908, 178 | US9409908, 73)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](N3CC(C)C(=CC3=O)c3c(F)ccc(Cl)c3F)c3cc-2ccn3)c1 |r,c:23|
Show InChI InChI=1/C32H31ClF2N4O4/c1-17-5-4-6-27(39-16-18(2)22(15-28(39)40)29-24(34)10-9-23(33)30(29)35)26-13-19(11-12-36-26)21-8-7-20(37-32(42)43-3)14-25(21)38-31(17)41/h7-15,17-18,27H,4-6,16H2,1-3H3,(H,37,42)(H,38,41)/t17-,18?,27+/s2
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US Patent
0.880n/an/an/an/an/an/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...


US Patent US9409908 (2016)


BindingDB Entry DOI: 10.7270/Q27943K8
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM241441
PNG
(US9409908, 177 | US9409908, 178 | US9409908, 73)
Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@H](C)CCC[C@H](N3CC(C)C(=CC3=O)c3c(F)ccc(Cl)c3F)c3cc-2ccn3)c1 |r,c:23|
Show InChI InChI=1/C32H31ClF2N4O4/c1-17-5-4-6-27(39-16-18(2)22(15-28(39)40)29-24(34)10-9-23(33)30(29)35)26-13-19(11-12-36-26)21-8-7-20(37-32(42)43-3)14-25(21)38-31(17)41/h7-15,17-18,27H,4-6,16H2,1-3H3,(H,37,42)(H,38,41)/t17-,18?,27+/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
0.920n/an/an/an/an/an/a7.4n/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...


US Patent US9409908 (2016)


BindingDB Entry DOI: 10.7270/Q27943K8
More data for this
Ligand-Target Pair