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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Dipeptidyl peptidase 4' and Ligand = 'BDBM50005112'   
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
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50005112
PNG
(CHEMBL3086658)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CO)C(C)(C)C)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O |r|
Show InChI InChI=1S/C143H246N50O41S4/c1-16-75(10)110(136(232)188-97(67-199)130(226)187-96(66-198)129(225)186-95(65-197)128(224)185-94(64-196)117(213)166-58-103(202)169-89(51-71(2)3)114(210)163-60-105(204)171-98(68-235)131(227)177-81(32-21-23-43-145)123(219)189-109(74(8)9)135(231)184-90(52-72(4)5)126(222)175-82(34-25-45-159-140(151)152)120(216)174-83(35-26-46-160-141(153)154)121(217)181-88(112(148)208)54-77-56-157-70-167-77)191-124(220)84(36-27-47-161-142(155)156)176-127(223)92(55-107(206)207)183-122(218)86(40-49-237-14)178-119(215)80(31-20-22-42-144)173-118(214)79(33-24-44-158-139(149)150)168-102(201)57-164-115(211)91(53-76-29-18-17-19-30-76)182-132(228)99(69-236)172-106(205)61-165-116(212)93(63-195)170-104(203)59-162-113(209)85(38-39-101(147)200)179-134(230)108(73(6)7)190-125(221)87(41-50-238-15)180-137(233)111(143(11,12)13)192-133(229)100-37-28-48-193(100)138(234)78(146)62-194/h17-19,29-30,56,70-75,78-100,108-111,194-199,235-236H,16,20-28,31-55,57-69,144-146H2,1-15H3,(H2,147,200)(H2,148,208)(H,157,167)(H,162,209)(H,163,210)(H,164,211)(H,165,212)(H,166,213)(H,168,201)(H,169,202)(H,170,203)(H,171,204)(H,172,205)(H,173,214)(H,174,216)(H,175,222)(H,176,223)(H,177,227)(H,178,215)(H,179,230)(H,180,233)(H,181,217)(H,182,228)(H,183,218)(H,184,231)(H,185,224)(H,186,225)(H,187,226)(H,188,232)(H,189,219)(H,190,221)(H,191,220)(H,192,229)(H,206,207)(H4,149,150,158)(H4,151,152,159)(H4,153,154,160)(H4,155,156,161)/t75-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,108-,109-,110-,111?/m0/s1
PDB
MMDB

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KEGG

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Article
PubMed
 6.10E+4n/an/an/an/an/an/an/an/a



Tufts University

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant DPP4 using AP-pNA as substrate preincubated for 30 mins followed by substrate addition measured after 30 ...

J Med Chem 56: 8339-51 (2013)


Article DOI: 10.1021/jm400423p
BindingDB Entry DOI: 10.7270/Q2PK0HMZ
More data for this
Ligand-Target Pair