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BDBM50069158 CHEMBL2373440::N-(1-{[(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)-pentylcarbamoyl]-methyl}-5-benzyl-1H-[1,2,4]triazol-3-ylmethyl)-3,3-dimethyl-butyramide

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)CC(C)(C)C)nc1Cc1ccccc1

InChI Key: InChIKey=UZMQVFWUMDZRLA-SFZNBDKLSA-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 = 50069158   
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))
BDBM50069158
PNG
(CHEMBL2373440 | N-(1-{[(R)-5-Amino-1-((1S,2S,6R,8S...)
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)CC(C)(C)C)nc1Cc1ccccc1
Show InChI InChI=1S/C33H51BN6O4/c1-31(2,3)19-29(41)36-20-27-38-28(16-22-12-8-7-9-13-22)40(39-27)21-30(42)37-26(14-10-11-15-35)34-43-25-18-23-17-24(32(23,4)5)33(25,6)44-34/h7-9,12-13,23-26H,10-11,14-21,35H2,1-6H3,(H,36,41)(H,37,42)/t23-,24-,25+,26-,33-/m0/s1
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2.70n/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))
BDBM50069158
PNG
(CHEMBL2373440 | N-(1-{[(R)-5-Amino-1-((1S,2S,6R,8S...)
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)CC(C)(C)C)nc1Cc1ccccc1
Show InChI InChI=1S/C33H51BN6O4/c1-31(2,3)19-29(41)36-20-27-38-28(16-22-12-8-7-9-13-22)40(39-27)21-30(42)37-26(14-10-11-15-35)34-43-25-18-23-17-24(32(23,4)5)33(25,6)44-34/h7-9,12-13,23-26H,10-11,14-21,35H2,1-6H3,(H,36,41)(H,37,42)/t23-,24-,25+,26-,33-/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))
BDBM50069158
PNG
(CHEMBL2373440 | N-(1-{[(R)-5-Amino-1-((1S,2S,6R,8S...)
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)CC(C)(C)C)nc1Cc1ccccc1
Show InChI InChI=1S/C33H51BN6O4/c1-31(2,3)19-29(41)36-20-27-38-28(16-22-12-8-7-9-13-22)40(39-27)21-30(42)37-26(14-10-11-15-35)34-43-25-18-23-17-24(32(23,4)5)33(25,6)44-34/h7-9,12-13,23-26H,10-11,14-21,35H2,1-6H3,(H,36,41)(H,37,42)/t23-,24-,25+,26-,33-/m0/s1
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>3.00E+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))
BDBM50069158
PNG
(CHEMBL2373440 | N-(1-{[(R)-5-Amino-1-((1S,2S,6R,8S...)
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)CC(C)(C)C)nc1Cc1ccccc1
Show InChI InChI=1S/C33H51BN6O4/c1-31(2,3)19-29(41)36-20-27-38-28(16-22-12-8-7-9-13-22)40(39-27)21-30(42)37-26(14-10-11-15-35)34-43-25-18-23-17-24(32(23,4)5)33(25,6)44-34/h7-9,12-13,23-26H,10-11,14-21,35H2,1-6H3,(H,36,41)(H,37,42)/t23-,24-,25+,26-,33-/m0/s1
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4.30E+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