BDBM21742 2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-25-(4-aminobutyl)-49-benzyl-4,19-bis[(2S)-butan-2-yl]-34-[3-(carbamoylamino)propyl]-28-[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecaazapentacyclo[29.20.4.0^{7,11}.0^{13,17}.0^{43,47}]pentapentacontan-40-yl]acetic acid::Sunflower trypsin inhibitor-1(SFTI-1) analogue, 5

SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=O)C(=O)N2)[C@@H](C)O)[C@@H](C)CC

InChI Key InChIKey=QTRKWYWQPXRSJM-GECFALDLSA-N

Data  2 KI

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 21742   

TargetSuppressor of tumorigenicity 14 protein(Homo sapiens (Human))
Georgetown University Medical Center

LigandPNGBDBM21742(2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,4...)
Affinity DataKi:  2.25E+4nM ΔG°:  -6.27kcal/molepH: 8.5 T: 2°CAssay Description:The enzyme reaction was initiated by adding fluorescence peptide substrate to reaction mixture containing enzyme and test compounds. The enzyme activ...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetProthrombin(Bos taurus (Bovine))
Georgetown University Medical Center

LigandPNGBDBM21742(2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,4...)
Affinity DataKi:  8.27E+5nM ΔG°:  -4.16kcal/molepH: 8.5 T: 2°CAssay Description:The enzyme reaction was initiated by adding fluorescence peptide substrate to reaction mixture containing enzyme and test compounds. The enzyme activ...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed