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BDBM50069143 CHEMBL2373559::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]-2-(5-benzyl-3-formylaminomethyl-[1,2,4]triazol-1-yl)-acetamide

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

InChI Key: InChIKey=MWJAQZALXIOOQS-BMILHVPESA-N

Data: 4 KI

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 4 hits for monomerid = 50069143   
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))
BDBM50069143
PNG
(CHEMBL2373559 | N-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,...)
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(CNC=O)nc1Cc1ccccc1
Show InChI InChI=1S/C28H41BN6O4/c1-27(2)20-14-21(27)28(3)22(15-20)38-29(39-28)23(11-7-8-12-30)32-26(37)17-35-25(13-19-9-5-4-6-10-19)33-24(34-35)16-31-18-36/h4-6,9-10,18,20-23H,7-8,11-17,30H2,1-3H3,(H,31,36)(H,32,37)/t20-,21-,22+,23-,28-/m0/s1
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6.60n/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))
BDBM50069143
PNG
(CHEMBL2373559 | N-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,...)
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(CNC=O)nc1Cc1ccccc1
Show InChI InChI=1S/C28H41BN6O4/c1-27(2)20-14-21(27)28(3)22(15-20)38-29(39-28)23(11-7-8-12-30)32-26(37)17-35-25(13-19-9-5-4-6-10-19)33-24(34-35)16-31-18-36/h4-6,9-10,18,20-23H,7-8,11-17,30H2,1-3H3,(H,31,36)(H,32,37)/t20-,21-,22+,23-,28-/m0/s1
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33n/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))
BDBM50069143
PNG
(CHEMBL2373559 | N-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,...)
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(CNC=O)nc1Cc1ccccc1
Show InChI InChI=1S/C28H41BN6O4/c1-27(2)20-14-21(27)28(3)22(15-20)38-29(39-28)23(11-7-8-12-30)32-26(37)17-35-25(13-19-9-5-4-6-10-19)33-24(34-35)16-31-18-36/h4-6,9-10,18,20-23H,7-8,11-17,30H2,1-3H3,(H,31,36)(H,32,37)/t20-,21-,22+,23-,28-/m0/s1
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2.20E+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))
BDBM50069143
PNG
(CHEMBL2373559 | N-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,...)
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(CNC=O)nc1Cc1ccccc1
Show InChI InChI=1S/C28H41BN6O4/c1-27(2)20-14-21(27)28(3)22(15-20)38-29(39-28)23(11-7-8-12-30)32-26(37)17-35-25(13-19-9-5-4-6-10-19)33-24(34-35)16-31-18-36/h4-6,9-10,18,20-23H,7-8,11-17,30H2,1-3H3,(H,31,36)(H,32,37)/t20-,21-,22+,23-,28-/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