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BDBM50069145 2-[3-(3-Amino-phenyl)-5-benzyl-[1,2,4]triazol-1-yl]-N-[(R)-5-amino-1-((1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-bora-tricyclo[6.1.1.0*2,6*]dec-4-yl)-pentyl]-acetamide::CHEMBL2373348

SMILES: [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(nc1Cc1ccccc1)-c1cccc(N)c1

InChI Key: InChIKey=DBDHBRMINWBPKY-XFESLMRKSA-N

Data: 4 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50069145   
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
Trypsin-1


(Homo sapiens (Human))
BDBM50069145
PNG
(2-[3-(3-Amino-phenyl)-5-benzyl-[1,2,4]triazol-1-yl...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(nc1Cc1ccccc1)-c1cccc(N)c1
Show InChI InChI=1S/C32H43BN6O3/c1-31(2)23-18-25(31)32(3)26(19-23)41-33(42-32)27(14-7-8-15-34)36-29(40)20-39-28(16-21-10-5-4-6-11-21)37-30(38-39)22-12-9-13-24(35)17-22/h4-6,9-13,17,23,25-27H,7-8,14-16,18-20,34-35H2,1-3H3,(H,36,40)/t23-,25-,26+,27-,32-/m0/s1
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4.20n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069145
PNG
(2-[3-(3-Amino-phenyl)-5-benzyl-[1,2,4]triazol-1-yl...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(nc1Cc1ccccc1)-c1cccc(N)c1
Show InChI InChI=1S/C32H43BN6O3/c1-31(2)23-18-25(31)32(3)26(19-23)41-33(42-32)27(14-7-8-15-34)36-29(40)20-39-28(16-21-10-5-4-6-11-21)37-30(38-39)22-12-9-13-24(35)17-22/h4-6,9-13,17,23,25-27H,7-8,14-16,18-20,34-35H2,1-3H3,(H,36,40)/t23-,25-,26+,27-,32-/m0/s1
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antibodypedia
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150n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition against human thrombin


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM50069145
PNG
(2-[3-(3-Amino-phenyl)-5-benzyl-[1,2,4]triazol-1-yl...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(nc1Cc1ccccc1)-c1cccc(N)c1
Show InChI InChI=1S/C32H43BN6O3/c1-31(2)23-18-25(31)32(3)26(19-23)41-33(42-32)27(14-7-8-15-34)36-29(40)20-39-28(16-21-10-5-4-6-11-21)37-30(38-39)22-12-9-13-24(35)17-22/h4-6,9-13,17,23,25-27H,7-8,14-16,18-20,34-35H2,1-3H3,(H,36,40)/t23-,25-,26+,27-,32-/m0/s1
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1.40E+3n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition against human Coagulation factor VII


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50069145
PNG
(2-[3-(3-Amino-phenyl)-5-benzyl-[1,2,4]triazol-1-yl...)
Show SMILES [H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)Cn1nc(nc1Cc1ccccc1)-c1cccc(N)c1
Show InChI InChI=1S/C32H43BN6O3/c1-31(2)23-18-25(31)32(3)26(19-23)41-33(42-32)27(14-7-8-15-34)36-29(40)20-39-28(16-21-10-5-4-6-11-21)37-30(38-39)22-12-9-13-24(35)17-22/h4-6,9-13,17,23,25-27H,7-8,14-16,18-20,34-35H2,1-3H3,(H,36,40)/t23-,25-,26+,27-,32-/m0/s1
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>6.00E+3n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition against human coagulation factor Xa


Bioorg Med Chem Lett 8: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2P84B1P
More data for this
Ligand-Target Pair