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BDBM50340633 CHEMBL4166165

SMILES: [H][C@@]12CC[C@@H](O)N([C@@H]([C@H](C)CC)C(=O)N(C)[C@@H](Cc3ccc(OC)c(Br)c3)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H](C)[C@H](NC(=O)[C@H](NC(=O)[C@@H](COS(O)(=O)=O)OC)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1)C2=O

InChI Key: InChIKey=FHDQVQWUFGNFOJ-JUCBTLDGSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50340633   
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
Trypsin


(Homo sapiens (Human))
BDBM50340633
PNG
(CHEMBL4166165)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)c(Br)c2)N(C)C(=O)[C@H]([C@H](C)CC)N2[C@H](O)CC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](COS(O)(=O)=O)OC)C(C)C)[C@@H](C)OC1=O)C2=O
Show InChI InChI=1S/C47H75BrN8O16S/c1-11-25(5)37-47(65)72-27(7)38(54-43(61)36(24(3)4)52-42(60)34(70-10)23-71-73(66,67)68)44(62)50-30(15-13-14-20-49)40(58)51-31-17-19-35(57)56(45(31)63)39(26(6)12-2)46(64)55(8)32(41(59)53-37)22-28-16-18-33(69-9)29(48)21-28/h16,18,21,24-27,30-32,34-39,57H,11-15,17,19-20,22-23,49H2,1-10H3,(H,50,62)(H,51,58)(H,52,60)(H,53,59)(H,54,61)(H,66,67,68)/t25-,26+,27+,30-,31-,32-,34+,35+,36+,37-,38-,39-/m0/s1
PDB

KEGG

B.MOAD
DrugBank
GoogleScholar
KEGG
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 190n/an/an/an/an/an/a



Oregon State University

Curated by ChEMBL


Assay Description
Inhibition of trypsin (unknown origin) assessed as reduction in conversion of N-benzoyl-L-arginine ethyl ester hydrochloride to N-benzoyl-L-arginine ...


J Nat Prod 81: 1417-1425 (2018)

More data for this
Ligand-Target Pair