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BDBM50288631 (S)-1-[3-(3-Trifluoromethyl-benzyl)-benzoyl]-pyrrolidine-2-carboxylic acid [(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]-amide; hydrochloride::CHEMBL2448372

SMILES: Cl.[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)c1cccc(Cc2cccc(c2)C(F)(F)F)c1

InChI Key: InChIKey=GQASXQFZTWGAQU-JOXBMCIVSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50288631   
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))
BDBM50288631
PNG
((S)-1-[3-(3-Trifluoromethyl-benzyl)-benzoyl]-pyrro...)
Show SMILES Cl.[H][C@@]12C[C@@]([H])(C1(C)C)[C@]1(C)OB(O[C@]1([H])C2)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)c1cccc(Cc2cccc(c2)C(F)(F)F)c1 |TLB:10:9:6:3,THB:11:9:6:3,13:14:6:3|
Show InChI InChI=1S/C35H45BF3N3O4.ClH/c1-33(2)26-20-28(33)34(3)29(21-26)45-36(46-34)30(14-4-5-15-40)41-31(43)27-13-8-16-42(27)32(44)24-11-6-9-22(18-24)17-23-10-7-12-25(19-23)35(37,38)39;/h6-7,9-12,18-19,26-30H,4-5,8,13-17,20-21,40H2,1-3H3,(H,41,43);1H/t26-,27-,28-,29+,30-,34-;/m0./s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
0.160n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin.


Bioorg Med Chem Lett 6: 301-306 (1996)


Article DOI: 10.1016/0960-894X(96)00016-9
BindingDB Entry DOI: 10.7270/Q2959HJX
More data for this
Ligand-Target Pair