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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Parathyroid hormone/parathyroid hormone-related peptide receptor' and Ligand = 'BDBM50246317'   
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
Parathyroid hormone/parathyroid hormone-related peptide receptor


(Homo sapiens (Human))		BDBM50246317
PNG
(CHEMBL4063322)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)C[C@@H](NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C182H294N56O50S2/c1-21-97(18)148(238-163(271)115(48-53-144(253)254)215-176(284)133(84-240)208-140(247)76-118(94(12)13)220-150(258)104(186)83-239)180(288)219-112(45-50-136(188)243)158(266)224-122(65-91(6)7)166(274)216-117(55-62-290-20)161(269)229-127(71-101-80-198-87-205-101)170(278)232-130(74-138(190)245)173(281)222-120(63-89(2)3)151(259)203-82-141(248)207-106(39-27-30-56-183)152(260)228-126(70-100-79-197-86-204-100)169(277)226-124(67-93(10)11)167(275)230-131(75-139(191)246)174(282)235-134(85-241)177(285)217-116(54-61-289-19)160(268)213-113(46-51-142(249)250)156(264)211-110(43-34-60-201-182(195)196)162(270)236-146(95(14)15)178(286)218-114(47-52-143(251)252)159(267)227-125(69-99-78-202-105-38-26-25-37-103(99)105)168(276)225-123(66-92(8)9)164(272)212-109(42-33-59-200-181(193)194)154(262)209-107(40-28-31-57-184)153(261)210-108(41-29-32-58-185)155(263)223-121(64-90(4)5)165(273)214-111(44-49-135(187)242)157(265)233-132(77-145(255)256)175(283)237-147(96(16)17)179(287)234-128(72-102-81-199-88-206-102)171(279)231-129(73-137(189)244)172(280)221-119(149(192)257)68-98-35-23-22-24-36-98/h22-26,35-38,78-81,86-97,104,106-134,146-148,202,239-241H,21,27-34,39-77,82-85,183-186H2,1-20H3,(H2,187,242)(H2,188,243)(H2,189,244)(H2,190,245)(H2,191,246)(H2,192,257)(H,197,204)(H,198,205)(H,199,206)(H,203,259)(H,207,248)(H,208,247)(H,209,262)(H,210,261)(H,211,264)(H,212,272)(H,213,268)(H,214,273)(H,215,284)(H,216,274)(H,217,285)(H,218,286)(H,219,288)(H,220,258)(H,221,280)(H,222,281)(H,223,263)(H,224,266)(H,225,276)(H,226,277)(H,227,267)(H,228,260)(H,229,269)(H,230,275)(H,231,279)(H,232,278)(H,233,265)(H,234,287)(H,235,282)(H,236,270)(H,237,283)(H,238,271)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H4,193,194,200)(H4,195,196,201)/t97-,104-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118+,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,146-,147-,148-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/an/an/a 0.290n/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Agonist activity at human PTH1 receptor expressed in human GP2.3 cells assessed as induction of cAMP after 12 to 20 mins by luciferase reporter gene ...

J Med Chem 60: 8816-8833 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00876
BindingDB Entry DOI: 10.7270/Q2FX7CWT
More data for this
Ligand-Target Pair