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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Chymase' and Ligand = 'BDBM50520055'   
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
Chymase


(Homo sapiens (Human))		BDBM50520055
PNG
(CHEMBL4464900)
Show 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](Cc2ccc(O)cc2)NC(=O)[C@H](C)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](Cc1ccccc1)C(=O)N2)[C@@H](C)CC
Show InChI InChI=1S/C72H96N14O18S2/c1-6-39(3)58-69(101)81-52-38-106-105-37-51(80-62(94)46(31-42-17-10-8-11-18-42)75-56(89)35-73-61(93)48(34-57(90)91)77-67(99)53-21-14-28-84(53)70(102)49(78-66(52)98)33-43-19-12-9-13-20-43)65(97)74-41(5)60(92)76-47(32-44-24-26-45(88)27-25-44)63(95)79-50(36-87)64(96)83-59(40(4)7-2)72(104)86-30-16-23-55(86)71(103)85-29-15-22-54(85)68(100)82-58/h8-13,17-20,24-27,39-41,46-55,58-59,87-88H,6-7,14-16,21-23,28-38H2,1-5H3,(H,73,93)(H,74,97)(H,75,89)(H,76,92)(H,77,99)(H,78,98)(H,79,95)(H,80,94)(H,81,101)(H,82,100)(H,83,96)(H,90,91)/t39-,40-,41-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,58-,59-/m0/s1
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 54n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of recombinant human chymase expressed in Pichia pastoris X-33 cells using NleTDY-pNA as substrate assessed as cleavage of pNA at pH 7.2 a...

J Med Chem 63: 816-826 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01811
BindingDB Entry DOI: 10.7270/Q2RX9GG7
More data for this
Ligand-Target Pair