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BDBM50069164 CHEMBL2373343::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-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)-c1ccccc1

InChI Key: InChIKey=NUJMDYCRDSAOLE-FDTYPAGDSA-N

Data: 1 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 1 hit for monomerid = 50069164   
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))
BDBM50069164
PNG
(CHEMBL2373343 | 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)-c1ccccc1
Show InChI InChI=1S/C32H42BN5O3/c1-31(2)24-19-25(31)32(3)26(20-24)40-33(41-32)27(16-10-11-17-34)35-29(39)21-38-28(18-22-12-6-4-7-13-22)36-30(37-38)23-14-8-5-9-15-23/h4-9,12-15,24-27H,10-11,16-21,34H2,1-3H3,(H,35,39)/t24-,25-,26+,27-,32-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
173n/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