BDBM50288639 (S)-1-[3-(2-Methylsulfanyl-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::CHEMBL2448359

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(Cc2ccccc2SC)c1

InChI Key: InChIKey=WJPBYZICOZCMHK-QXMNNVQSSA-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 = 50288639   

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))	BDBM50288639 ((S)-1-[3-(2-Methylsulfanyl-benzyl)-benzoyl]-pyrrol...) 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(Cc2ccccc2SC)c1 |TLB:10:9:6:3,THB:11:9:6:3,13:14:6:3| Show InChI InChI=1S/C35H48BN3O4S.ClH/c1-34(2)26-21-29(34)35(3)30(22-26)42-36(43-35)31(16-7-8-17-37)38-32(40)27-14-10-18-39(27)33(41)25-13-9-11-23(20-25)19-24-12-5-6-15-28(24)44-4;/h5-6,9,11-13,15,20,26-27,29-31H,7-8,10,14,16-19,21-22,37H2,1-4H3,(H,38,40);1H/t26-,27-,29-,30+,31-,35-;/m0./s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	0.5	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