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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Relaxin receptor 1' and Ligand = 'BDBM50382991'   
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
Relaxin receptor 1


(Homo sapiens (Human))
BDBM50382991
PNG
(CHEMBL2030700)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)CN)C(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O)C(O)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r|
Show InChI InChI=1S/C173H274N52O48S4/c1-18-89(12)135-164(266)206-107(50-36-60-187-171(180)181)145(247)197-93(16)140(242)221-134(88(10)11)163(265)224-137(91(14)20-3)165(267)211-115(66-96-41-25-22-26-42-96)156(258)225-138(94(17)231)167(269)218-124(144(246)193-72-127(233)192-73-129(235)199-118(76-226)157(259)202-108(51-37-61-188-172(182)183)149(251)212-117(168(270)271)68-98-71-191-103-46-30-28-44-100(98)103)83-276-277-84-125(169(272)273)219-154(256)113(64-86(6)7)208-160(262)121(79-229)215-161(263)122(80-230)216-166(268)136(90(13)19-2)222-152(254)111(54-56-132(239)240)204-159(261)120(78-228)214-150(252)106(48-32-34-58-175)201-158(260)119(77-227)213-139(241)92(15)196-128(234)74-194-142(244)116(67-97-70-190-102-45-29-27-43-99(97)102)210-147(249)105(47-31-33-57-174)200-141(243)101(177)81-274-275-82-123(217-153(255)112(63-85(4)5)207-148(250)109(52-38-62-189-173(184)185)205-162(264)133(87(8)9)220-126(232)69-176)143(245)195-75-130(236)198-104(49-35-59-186-170(178)179)146(248)203-110(53-55-131(237)238)151(253)209-114(155(257)223-135)65-95-39-23-21-24-40-95/h21-30,39-46,70-71,85-94,101,104-125,133-138,190-191,226-231H,18-20,31-38,47-69,72-84,174-177H2,1-17H3,(H,192,233)(H,193,246)(H,194,244)(H,195,245)(H,196,234)(H,197,247)(H,198,236)(H,199,235)(H,200,243)(H,201,260)(H,202,259)(H,203,248)(H,204,261)(H,205,264)(H,206,266)(H,207,250)(H,208,262)(H,209,253)(H,210,249)(H,211,267)(H,212,251)(H,213,241)(H,214,252)(H,215,263)(H,216,268)(H,217,255)(H,218,269)(H,219,256)(H,220,232)(H,221,242)(H,222,254)(H,223,257)(H,224,265)(H,225,258)(H,237,238)(H,239,240)(H,270,271)(H,272,273)(H4,178,179,186)(H4,180,181,187)(H4,182,183,188)(H4,184,185,189)/t89-,90-,91-,92-,93-,94+,101-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,133-,134-,135-,136-,137-,138-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



The University of Melbourne

Curated by ChEMBL


Assay Description
Displacement of europium-labelled H2 relaxin from RXFP1 expressed in HEK-293T cells


J Med Chem 55: 1671-81 (2012)


Article DOI: 10.1021/jm201505p
BindingDB Entry DOI: 10.7270/Q2HH6M3H
More data for this
Ligand-Target Pair