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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Plasma kallikrein' and Ligand = 'BDBM50256264'   
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))		BDBM50256264
PNG
(CHEMBL4099333)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CSCc3cc(CSC[C@H](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)N1CCC1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(N)=N)C(=O)N2)c3 |r|
Show InChI InChI=1S/C75H106N20O19S3/c1-37(2)19-50-65(104)89-52(25-45-28-79-36-82-45)67(106)86-49(14-15-60(76)98)64(103)90-53(26-61(99)100)68(107)87-51(20-38(3)4)66(105)94-58(74(113)114)35-117-32-43-22-41-21-42(23-43)31-116-34-57(71(110)88-50)93-63(102)48(13-9-10-17-80-75(77)78)85-62(101)39(5)83-72(111)59-16-18-95(59)73(112)54(24-44-27-81-47-12-8-7-11-46(44)47)91-69(108)55(29-96)92-70(109)56(33-115-30-41)84-40(6)97/h7-8,11-12,21-23,27-28,36-39,48-59,81,96H,9-10,13-20,24-26,29-35H2,1-6H3,(H2,76,98)(H,79,82)(H,83,111)(H,84,97)(H,85,101)(H,86,106)(H,87,107)(H,88,110)(H,89,104)(H,90,103)(H,91,108)(H,92,109)(H,93,102)(H,94,105)(H,99,100)(H,113,114)(H4,77,78,80)/t39-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59?/m0/s1
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
 0.140n/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 platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma

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