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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Disintegrin and metalloproteinase domain-containing protein 17' and Ligand = 'BDBM50236200'   
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
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))		BDBM50236200
PNG
(CHEMBL4094836)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2 |r|
Show InChI InChI=1S/C80H131N33O21S6/c1-6-38(4)58-74(133)110-53-36-140-136-31-48(107-65(124)46(27-40-15-8-7-9-16-40)98-54(115)29-96-61(120)42(18-11-23-92-77(83)84)103-75(134)59(39(5)114)113-72(53)131)67(126)101-44(20-13-25-94-79(87)88)63(122)105-50-33-137-139-35-52(71(130)112-58)106-64(123)45(21-14-26-95-80(89)90)102-69(128)51-34-138-135-32-49(108-66(125)47(28-56(117)118)104-70(50)129)68(127)100-43(19-12-24-93-78(85)86)62(121)99-41(17-10-22-91-76(81)82)60(119)97-30-55(116)111-57(37(2)3)73(132)109-51/h7-9,15-16,37-39,41-53,57-59,114H,6,10-14,17-36H2,1-5H3,(H,96,120)(H,97,119)(H,98,115)(H,99,121)(H,100,127)(H,101,126)(H,102,128)(H,103,134)(H,104,129)(H,105,122)(H,106,123)(H,107,124)(H,108,125)(H,109,132)(H,110,133)(H,111,116)(H,112,130)(H,113,131)(H,117,118)(H4,81,82,91)(H4,83,84,92)(H4,85,86,93)(H4,87,88,94)(H4,89,90,95)/t38-,39+,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,57-,58-,59-/m0/s1
PDB
MMDB

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Article
PubMed
n/an/a 1.15E+3n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibitor constant was measured against Liver phosphorylase a in rat

J Med Chem 60: 1916-1927 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05
More data for this
Ligand-Target Pair