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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Plasma kallikrein' and Ligand = 'BDBM50256287'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Plasma kallikrein


(Homo sapiens (Human))		BDBM50256287
PNG
(CHEMBL4105318)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@@H]2CSCc3cc(CSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4cnc[nH]4)NC1=O)C(O)=O)cc(CSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(N)=N)C(=O)N2)c3 |r|
Show InChI InChI=1S/C76H108N20O19S3/c1-38(2)20-51-66(105)90-53(26-46-29-80-37-83-46)68(107)87-50(16-17-61(77)99)65(104)91-54(27-62(100)101)69(108)88-52(21-39(3)4)67(106)95-59(75(114)115)36-118-33-44-23-42-22-43(24-44)32-117-35-58(72(111)89-51)94-64(103)49(14-9-10-18-81-76(78)79)86-63(102)40(5)84-73(112)60-15-11-19-96(60)74(113)55(25-45-28-82-48-13-8-7-12-47(45)48)92-70(109)56(30-97)93-71(110)57(34-116-31-42)85-41(6)98/h7-8,12-13,22-24,28-29,37-40,49-60,82,97H,9-11,14-21,25-27,30-36H2,1-6H3,(H2,77,99)(H,80,83)(H,84,112)(H,85,98)(H,86,102)(H,87,107)(H,88,108)(H,89,111)(H,90,105)(H,91,104)(H,92,109)(H,93,110)(H,94,103)(H,95,106)(H,100,101)(H,114,115)(H4,78,79,81)/t40-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1
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Article
PubMed
 2.10n/an/an/an/an/an/an/an/a



Bicycle Therapeutics Limited, Building 900, Babraham Research Campus , Cambridge CB22 3AT , U.K.

Curated by ChEMBL


Assay Description
Inhibition of human plasma kallikrein using fluorogenic H-Pro-Phe-Arg-AMC peptide as substrate preincubated for 15 mins followed by substrate additio...

J Med Chem 61: 2823-2836 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01625
BindingDB Entry DOI: 10.7270/Q2862JW6
More data for this
Ligand-Target Pair