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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Chymotrypsinogen A' and Ligand = 'BDBM50459616'   
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
Chymotrypsinogen A


(Bos taurus (bovine))		BDBM50459616
PNG
(CHEMBL4217798)
Show SMILES [H][C@@]12CC[C@@H](O)N([C@@H](Cc3ccccc3)C(=O)N(C)[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](C)C(=O)O[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)C(\C)=C\C)C(=O)N[C@@H](CCC(=O)NCCO)C(=O)N1)C2=O |r|
Show InChI InChI=1S/C48H65N9O14/c1-6-26(2)41(63)52-32(16-19-37(49)60)43(65)55-40-28(4)71-48(70)27(3)51-44(66)35(24-30-12-14-31(59)15-13-30)56(5)47(69)36(25-29-10-8-7-9-11-29)57-39(62)21-18-34(46(57)68)54-42(64)33(53-45(40)67)17-20-38(61)50-22-23-58/h6-15,27-28,32-36,39-40,58-59,62H,16-25H2,1-5H3,(H2,49,60)(H,50,61)(H,51,66)(H,52,63)(H,53,67)(H,54,64)(H,55,65)/b26-6+/t27-,28+,32-,33-,34-,35-,36-,39+,40-/m0/s1
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PC cid
PC sid
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Article
PubMed
n/an/a 2.10E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of bovine pancreas alpha-chymotrypsin using N-succinyl-Gly-Gly-Phe-p-nitroanilide as substrate incubated for 15 mins followed by substrate...

J Nat Prod 81: 1928-1936 (2018)


Article DOI: 10.1021/acs.jnatprod.7b01009
BindingDB Entry DOI: 10.7270/Q2Q81GP1
More data for this
Ligand-Target Pair