BDBM50288624 (S)-1-[3-(2-Trifluoromethyl-phenylsulfanyl)-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::CHEMBL2448377

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(Sc2ccccc2C(F)(F)F)c1

InChI Key: InChIKey=VTPWQSCZASUGBW-KTVMJBIASA-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 = 50288624   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Prothrombin (Homo sapiens (Human))	BDBM50288624 ((S)-1-[3-(2-Trifluoromethyl-phenylsulfanyl)-benzoy...) 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(Sc2ccccc2C(F)(F)F)c1 |TLB:10:9:6:3,THB:11:9:6:3,13:14:6:3| Show InChI InChI=1S/C34H43BF3N3O4S.ClH/c1-32(2)22-19-27(32)33(3)28(20-22)44-35(45-33)29(15-6-7-16-39)40-30(42)25-13-9-17-41(25)31(43)21-10-8-11-23(18-21)46-26-14-5-4-12-24(26)34(36,37)38;/h4-5,8,10-12,14,18,22,25,27-29H,6-7,9,13,15-17,19-20,39H2,1-3H3,(H,40,42);1H/t22-,25-,27-,28+,29-,33-;/m0./s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	0.450	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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