BindingDB logo
myBDB logout

BDBM50288614 (3R,4S)-3-{(S)-2-[(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)-pentylcarbamoyl]-pyrrolidine-1-carbonyl}-4-(3-trifluoromethyl-phenyl)-pyrrolidine-1-carboxylic acid tert-butyl ester; hydrochloride::CHEMBL2448350

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)[C@H]1CN(C[C@@H]1c1cccc(c1)C(F)(F)F)C(=O)OC(C)(C)C

InChI Key: InChIKey=BYKRUBJDHYZFGK-CGADAFTBSA-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 = 50288614   
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
Prothrombin


(Homo sapiens (Human))		BDBM50288614
PNG
((3R,4S)-3-{(S)-2-[(R)-5-Amino-1-((1S,2S,6R,8S)-2,9...)
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)[C@H]1CN(C[C@@H]1c1cccc(c1)C(F)(F)F)C(=O)OC(C)(C)C |TLB:10:9:6:3,THB:11:9:6:3,13:14:6:3|
Show InChI InChI=1S/C37H54BF3N4O6.ClH/c1-34(2,3)49-33(48)44-20-25(22-11-9-12-23(17-22)37(39,40)41)26(21-44)32(47)45-16-10-13-27(45)31(46)43-30(14-7-8-15-42)38-50-29-19-24-18-28(35(24,4)5)36(29,6)51-38;/h9,11-12,17,24-30H,7-8,10,13-16,18-21,42H2,1-6H3,(H,43,46);1H/t24-,25+,26-,27-,28-,29+,30-,36-;/m0./s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
 3.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against thrombin.

Bioorg Med Chem Lett 6: 295-300 (1996)


Article DOI: 10.1016/0960-894X(96)00015-7
BindingDB Entry DOI: 10.7270/Q2DZ089B
More data for this
Ligand-Target Pair