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BDBM50069170 CHEMBL2373352::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-(1H-tetrazol-5-ylmethyl)-[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(Cc2nn[nH]n2)nc1Cc1ccccc1

InChI Key: InChIKey=QMXTXYOFRQSZLM-DDUQIEEJSA-N

Data: 1 KI

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   Substructure
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50069170   
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))
BDBM50069170
PNG
(CHEMBL2373352 | 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(Cc2nn[nH]n2)nc1Cc1ccccc1
Show InChI InChI=1S/C28H40BN9O3/c1-27(2)19-14-20(27)28(3)21(15-19)40-29(41-28)22(11-7-8-12-30)31-26(39)17-38-25(13-18-9-5-4-6-10-18)32-23(35-38)16-24-33-36-37-34-24/h4-6,9-10,19-22H,7-8,11-17,30H2,1-3H3,(H,31,39)(H,33,34,36,37)/t19-,20-,21+,22-,28-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
350n/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