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BDBM238262 US9394250, 86

SMILES: COC(=O)Nc1ccc(cc1)-c1[nH]c(nc1Cl)[C@@H]1C[C@@H](CN1C(=O)[C@H]1CCC(CC1)[C@H](C)N)C1CCN(CC1)S(C)(=O)=O

InChI Key: InChIKey=ASABUVNVZHFOOU-HVTUBMLHNA-N

Data: 3 IC50

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 3 hits for monomerid = 238262   
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
Coagulation factor XI


(Homo sapiens (Human))
BDBM238262
PNG
(US9394250, 86)
Show SMILES COC(=O)Nc1ccc(cc1)-c1[nH]c(nc1Cl)[C@@H]1C[C@@H](CN1C(=O)[C@H]1CCC(CC1)[C@H](C)N)C1CCN(CC1)S(C)(=O)=O |r,wU:19.36,17.18,wD:24.26,30.35,30.34,(10.68,-1.49,;9.59,-.4,;8.1,-.8,;7.7,-2.29,;7.01,.29,;5.52,-.11,;5.13,-1.6,;3.64,-1.99,;2.55,-.91,;2.95,.58,;4.44,.98,;1.06,-1.3,;-.18,-.4,;-1.43,-1.3,;-.95,-2.77,;.59,-2.77,;1.36,-4.1,;-2.76,-.53,;-3.24,.93,;-4.78,.93,;-5.26,-.53,;-4.01,-1.44,;-4.01,-2.98,;-2.68,-3.75,;-5.34,-3.75,;-6.68,-2.98,;-8.01,-3.75,;-8.01,-5.29,;-6.68,-6.06,;-5.34,-5.29,;-9.34,-6.06,;-9.34,-7.6,;-10.68,-5.29,;-5.55,2.26,;-4.78,3.6,;-5.55,4.93,;-7.09,4.93,;-7.86,3.6,;-7.09,2.26,;-7.86,6.27,;-8.63,7.6,;-6.53,7.04,;-9.19,5.5,)|
Show InChI InChI=1/C30H43ClN6O5S/c1-18(32)19-4-6-22(7-5-19)29(38)37-17-23(20-12-14-36(15-13-20)43(3,40)41)16-25(37)28-34-26(27(31)35-28)21-8-10-24(11-9-21)33-30(39)42-2/h8-11,18-20,22-23,25H,4-7,12-17,32H2,1-3H3,(H,33,39)(H,34,35)/t18-,19?,22-,23-,25-/s2
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n/an/a 9.90n/an/an/an/an/an/a



ONO PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
Human Factor XIa (Haematologic Technologies Inc.) activity was measured at an enzyme concentration of 0.1 U/mL in 150 mM NaCl, 5 mM KCl, 1 mg/mL PEG6...


US Patent US9394250 (2016)


BindingDB Entry DOI: 10.7270/Q2222SP5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM238262
PNG
(US9394250, 86)
Show SMILES COC(=O)Nc1ccc(cc1)-c1[nH]c(nc1Cl)[C@@H]1C[C@@H](CN1C(=O)[C@H]1CCC(CC1)[C@H](C)N)C1CCN(CC1)S(C)(=O)=O |r,wU:19.36,17.18,wD:24.26,30.35,30.34,(10.68,-1.49,;9.59,-.4,;8.1,-.8,;7.7,-2.29,;7.01,.29,;5.52,-.11,;5.13,-1.6,;3.64,-1.99,;2.55,-.91,;2.95,.58,;4.44,.98,;1.06,-1.3,;-.18,-.4,;-1.43,-1.3,;-.95,-2.77,;.59,-2.77,;1.36,-4.1,;-2.76,-.53,;-3.24,.93,;-4.78,.93,;-5.26,-.53,;-4.01,-1.44,;-4.01,-2.98,;-2.68,-3.75,;-5.34,-3.75,;-6.68,-2.98,;-8.01,-3.75,;-8.01,-5.29,;-6.68,-6.06,;-5.34,-5.29,;-9.34,-6.06,;-9.34,-7.6,;-10.68,-5.29,;-5.55,2.26,;-4.78,3.6,;-5.55,4.93,;-7.09,4.93,;-7.86,3.6,;-7.09,2.26,;-7.86,6.27,;-8.63,7.6,;-6.53,7.04,;-9.19,5.5,)|
Show InChI InChI=1/C30H43ClN6O5S/c1-18(32)19-4-6-22(7-5-19)29(38)37-17-23(20-12-14-36(15-13-20)43(3,40)41)16-25(37)28-34-26(27(31)35-28)21-8-10-24(11-9-21)33-30(39)42-2/h8-11,18-20,22-23,25H,4-7,12-17,32H2,1-3H3,(H,33,39)(H,34,35)/t18-,19?,22-,23-,25-/s2
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n/an/a>1.00E+5n/an/an/an/an/an/a



ONO PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
Human Factor Xa (American Diagnostica Inc.) and human thrombin (Sigma) activities were measured at the enzyme concentrations of 0.18 U/mL and 0.12 U/...


US Patent US9394250 (2016)


BindingDB Entry DOI: 10.7270/Q2222SP5
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM238262
PNG
(US9394250, 86)
Show SMILES COC(=O)Nc1ccc(cc1)-c1[nH]c(nc1Cl)[C@@H]1C[C@@H](CN1C(=O)[C@H]1CCC(CC1)[C@H](C)N)C1CCN(CC1)S(C)(=O)=O |r,wU:19.36,17.18,wD:24.26,30.35,30.34,(10.68,-1.49,;9.59,-.4,;8.1,-.8,;7.7,-2.29,;7.01,.29,;5.52,-.11,;5.13,-1.6,;3.64,-1.99,;2.55,-.91,;2.95,.58,;4.44,.98,;1.06,-1.3,;-.18,-.4,;-1.43,-1.3,;-.95,-2.77,;.59,-2.77,;1.36,-4.1,;-2.76,-.53,;-3.24,.93,;-4.78,.93,;-5.26,-.53,;-4.01,-1.44,;-4.01,-2.98,;-2.68,-3.75,;-5.34,-3.75,;-6.68,-2.98,;-8.01,-3.75,;-8.01,-5.29,;-6.68,-6.06,;-5.34,-5.29,;-9.34,-6.06,;-9.34,-7.6,;-10.68,-5.29,;-5.55,2.26,;-4.78,3.6,;-5.55,4.93,;-7.09,4.93,;-7.86,3.6,;-7.09,2.26,;-7.86,6.27,;-8.63,7.6,;-6.53,7.04,;-9.19,5.5,)|
Show InChI InChI=1/C30H43ClN6O5S/c1-18(32)19-4-6-22(7-5-19)29(38)37-17-23(20-12-14-36(15-13-20)43(3,40)41)16-25(37)28-34-26(27(31)35-28)21-8-10-24(11-9-21)33-30(39)42-2/h8-11,18-20,22-23,25H,4-7,12-17,32H2,1-3H3,(H,33,39)(H,34,35)/t18-,19?,22-,23-,25-/s2
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a>1.00E+5n/an/an/an/an/an/a



ONO PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
Human Factor Xa (American Diagnostica Inc.) and human thrombin (Sigma) activities were measured at the enzyme concentrations of 0.18 U/mL and 0.12 U/...


US Patent US9394250 (2016)


BindingDB Entry DOI: 10.7270/Q2222SP5
More data for this
Ligand-Target Pair