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BDBM50069157 CHEMBL2373401::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-(3,5-dibenzyl-[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(Cc2ccccc2)nc1Cc1ccccc1

InChI Key: InChIKey=OFGYDRFDYOFDAH-KAGPHYKASA-N

Data: 3 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50069157   
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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069157
PNG
(CHEMBL2373401 | 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(Cc2ccccc2)nc1Cc1ccccc1
Show InChI InChI=1S/C33H44BN5O3/c1-32(2)25-20-26(32)33(3)27(21-25)41-34(42-33)28(16-10-11-17-35)36-31(40)22-39-30(19-24-14-8-5-9-15-24)37-29(38-39)18-23-12-6-4-7-13-23/h4-9,12-15,25-28H,10-11,16-22,35H2,1-3H3,(H,36,40)/t25-,26-,27+,28-,33-/m0/s1
PDB

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PC cid
PC sid
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41n/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))
BDBM50069157
PNG
(CHEMBL2373401 | 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(Cc2ccccc2)nc1Cc1ccccc1
Show InChI InChI=1S/C33H44BN5O3/c1-32(2)25-20-26(32)33(3)27(21-25)41-34(42-33)28(16-10-11-17-35)36-31(40)22-39-30(19-24-14-8-5-9-15-24)37-29(38-39)18-23-12-6-4-7-13-23/h4-9,12-15,25-28H,10-11,16-22,35H2,1-3H3,(H,36,40)/t25-,26-,27+,28-,33-/m0/s1
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PubMed
3.94E+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))
BDBM50069157
PNG
(CHEMBL2373401 | 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(Cc2ccccc2)nc1Cc1ccccc1
Show InChI InChI=1S/C33H44BN5O3/c1-32(2)25-20-26(32)33(3)27(21-25)41-34(42-33)28(16-10-11-17-35)36-31(40)22-39-30(19-24-14-8-5-9-15-24)37-29(38-39)18-23-12-6-4-7-13-23/h4-9,12-15,25-28H,10-11,16-22,35H2,1-3H3,(H,36,40)/t25-,26-,27+,28-,33-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
PubMed
>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