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BDBM50326047 (6S,9R,12R)-1-((R)-1-((R)-2-((S)-1-((S)-5-amino-2-((R)-2-amino-3-mercaptopropanamido)-5-oxopentanoyl)pyrrolidine-2-carboxamido)-3-(1H-imidazol-5-yl)propanoyl)pyrrolidin-2-yl)-6-(3-amino-3-oxopropyl)-9-((R)-1-hydroxyethyl)-12-(mercaptomethyl)-1,4,7,10-tetraoxo-2,5,8,11-tetraazatridecan-13-oic acid::CHEMBL1240685

SMILES: C[C@@H](O)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CS)C(=O)N[C@H](CS)C(O)=O

InChI Key: InChIKey=NPDCPCSUDZVMAN-SOAPZXLMSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50326047   
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
Pancreatic lipase


(Homo sapiens (Human))
BDBM50326047
PNG
((6S,9R,12R)-1-((R)-1-((R)-2-((S)-1-((S)-5-amino-2-...)
Show SMILES C[C@@H](O)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CS)C(=O)N[C@H](CS)C(O)=O |r|
Show InChI InChI=1S/C38H59N13O13S2/c1-18(52)30(35(60)48-24(16-66)38(63)64)49-32(57)21(6-8-27(40)53)45-29(55)14-43-33(58)25-4-2-10-50(25)37(62)23(12-19-13-42-17-44-19)47-34(59)26-5-3-11-51(26)36(61)22(7-9-28(41)54)46-31(56)20(39)15-65/h13,17-18,20-26,30,52,65-66H,2-12,14-16,39H2,1H3,(H2,40,53)(H2,41,54)(H,42,44)(H,43,58)(H,45,55)(H,46,56)(H,47,59)(H,48,60)(H,49,57)(H,63,64)/t18-,20+,21-,22+,23+,24-,25-,26+,30-/m1/s1
PDB
MMDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.60E+4n/an/an/an/an/an/a



Laboratory of Molecular Biology, Medical Research Council

Curated by ChEMBL


Assay Description
Binding affinity to pancreatic lipase


Nat Chem Biol 5: 502-7 (2009)


Article DOI: 10.1038/nchembio.184
BindingDB Entry DOI: 10.7270/Q2Z60P9P
More data for this
Ligand-Target Pair