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BDBM50069148 CHEMBL2373347::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-(3-nitro-phenyl)-[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(nc1Cc1ccccc1)-c1cccc(c1)[N+]([O-])=O

InChI Key: InChIKey=LUIHVBZVTGABOO-XFESLMRKSA-N

Data: 3 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50069148   
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))
BDBM50069148
PNG
(CHEMBL2373347 | 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(nc1Cc1ccccc1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C32H41BN6O5/c1-31(2)23-18-25(31)32(3)26(19-23)43-33(44-32)27(14-7-8-15-34)35-29(40)20-38-28(16-21-10-5-4-6-11-21)36-30(37-38)22-12-9-13-24(17-22)39(41)42/h4-6,9-13,17,23,25-27H,7-8,14-16,18-20,34H2,1-3H3,(H,35,40)/t23-,25-,26+,27-,32-/m0/s1
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
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85n/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))
BDBM50069148
PNG
(CHEMBL2373347 | 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(nc1Cc1ccccc1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C32H41BN6O5/c1-31(2)23-18-25(31)32(3)26(19-23)43-33(44-32)27(14-7-8-15-34)35-29(40)20-38-28(16-21-10-5-4-6-11-21)36-30(37-38)22-12-9-13-24(17-22)39(41)42/h4-6,9-13,17,23,25-27H,7-8,14-16,18-20,34H2,1-3H3,(H,35,40)/t23-,25-,26+,27-,32-/m0/s1
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2.60E+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))
BDBM50069148
PNG
(CHEMBL2373347 | 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(nc1Cc1ccccc1)-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C32H41BN6O5/c1-31(2)23-18-25(31)32(3)26(19-23)43-33(44-32)27(14-7-8-15-34)35-29(40)20-38-28(16-21-10-5-4-6-11-21)36-30(37-38)22-12-9-13-24(17-22)39(41)42/h4-6,9-13,17,23,25-27H,7-8,14-16,18-20,34H2,1-3H3,(H,35,40)/t23-,25-,26+,27-,32-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
4.20E+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