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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Relaxin-3 receptor 1' and Ligand = 'BDBM50383000'   
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-3 receptor 1


(Homo sapiens (Human))
BDBM50383000
PNG
(CHEMBL2030696)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCN=C(N)N)C(C)C)C(=O)N[C@@H](CCCN=C(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](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r,wU:105.108,95.98,88.89,76.86,68.69,49.54,19.25,4.4,131.134,143.145,162.165,187.190,204.207,wD:100.103,57.65,43.46,28.36,8.16,2.2,120.122,136.138,144.147,151.153,173.176,193.196,(-.97,-12.01,;-.97,-13.55,;.36,-14.32,;1.7,-13.55,;.36,-15.86,;-.97,-16.63,;-2.31,-15.86,;-2.31,-14.32,;-3.63,-16.63,;-3.63,-18.17,;-2.31,-18.94,;-.97,-18.16,;.35,-18.93,;.35,-20.47,;-.96,-21.24,;-2.31,-20.46,;-4.97,-15.86,;-6.3,-16.63,;-6.3,-18.17,;-7.64,-15.86,;-7.64,-14.32,;-6.3,-13.55,;-6.3,-12.01,;-7.64,-11.24,;-4.97,-11.24,;-8.97,-16.63,;-10.3,-15.86,;-10.3,-14.32,;-11.65,-16.63,;-11.65,-18.17,;-10.3,-18.94,;-10.3,-20.48,;-8.97,-21.25,;-8.97,-22.79,;-10.3,-23.56,;-7.64,-23.56,;-12.99,-15.86,;-14.31,-16.63,;-14.31,-18.17,;-15.65,-15.86,;-16.99,-16.63,;-18.31,-15.86,;-18.31,-14.32,;-19.65,-16.63,;-19.65,-18.17,;-18.31,-18.94,;-20.99,-15.86,;-22.32,-16.63,;-22.32,-18.17,;-23.65,-15.86,;-23.65,-14.32,;-22.32,-13.55,;-22.32,-12.01,;-20.99,-14.32,;-24.99,-16.63,;-26.32,-15.86,;-26.32,-14.32,;-27.65,-16.63,;-27.65,-18.17,;-26.32,-18.94,;-26.32,-20.48,;-24.99,-21.25,;-24.99,-22.79,;-26.32,-23.56,;-23.65,-23.56,;-28.98,-15.86,;-30.32,-16.63,;-30.32,-18.17,;-31.65,-15.86,;-32.99,-16.63,;-34.32,-15.86,;-34.32,-14.32,;-35.66,-16.63,;-36.98,-15.86,;-38.32,-16.63,;-38.32,-18.17,;-39.66,-15.86,;-39.66,-14.32,;-38.32,-13.55,;-36.99,-14.31,;-35.66,-13.54,;-35.66,-12,;-34.34,-11.23,;-37,-11.24,;-38.33,-12.01,;-40.99,-16.63,;-42.32,-15.86,;-43.66,-16.63,;-42.32,-14.32,;-40.94,-13.62,;-41.47,-12.02,;-43.15,-12.04,;-43.66,-13.64,;-45,-14.4,;-45.01,-15.95,;-46.32,-13.63,;-46.33,-12.09,;-47.65,-14.4,;-49,-13.62,;-49,-12.08,;-50.34,-14.38,;-50.33,-15.93,;-51.67,-13.61,;-53.01,-14.37,;-53.01,-15.91,;-54.33,-13.6,;-55.66,-14.36,;-54.32,-12.06,;-52.99,-11.3,;-53,-9.76,;-51.65,-8.99,;-51.65,-7.45,;-50.32,-6.68,;-52.98,-6.68,;-31.65,-14.32,;-30.32,-13.55,;-32.99,-13.55,;1.7,-16.63,;1.7,-18.17,;3.03,-15.86,;4.36,-16.63,;4.36,-18.17,;5.7,-18.94,;5.7,-20.48,;7.03,-21.25,;7.03,-22.79,;5.7,-23.56,;8.37,-23.56,;5.7,-15.86,;5.7,-14.32,;7.03,-16.63,;8.37,-15.86,;8.37,-14.32,;9.69,-16.63,;9.69,-18.17,;11.03,-15.86,;12.37,-16.63,;12.37,-18.17,;13.69,-18.94,;11.03,-18.94,;13.69,-15.86,;13.69,-14.32,;15.03,-16.63,;16.36,-15.86,;16.36,-14.32,;17.69,-13.55,;15.03,-13.55,;15.03,-12.01,;17.69,-16.63,;17.69,-18.17,;19.03,-15.86,;20.36,-16.63,;20.36,-18.17,;21.7,-18.94,;23.03,-18.16,;24.36,-18.93,;24.36,-20.47,;23.03,-21.24,;21.7,-20.46,;21.7,-15.86,;21.7,-14.32,;23.03,-16.63,;24.36,-15.86,;24.36,-14.32,;25.7,-13.55,;25.7,-12.01,;27.03,-11.24,;27.03,-9.7,;25.7,-8.93,;28.36,-8.93,;25.7,-16.63,;25.7,-18.17,;27.03,-15.86,;28.36,-16.63,;28.36,-18.17,;29.7,-18.94,;29.7,-15.86,;29.7,-14.32,;31.03,-16.63,;32.37,-15.86,;33.7,-16.63,;33.7,-18.17,;35.04,-15.86,;36.36,-16.63,;37.7,-15.86,;37.7,-14.32,;39.04,-16.63,;40.37,-15.86,;40.37,-14.32,;41.7,-13.55,;41.7,-16.63,;41.7,-18.17,;43.04,-15.86,;44.37,-16.63,;44.37,-18.17,;45.7,-18.94,;45.7,-20.48,;47.04,-21.25,;47.04,-22.79,;45.7,-23.56,;48.37,-23.56,;45.7,-15.86,;45.7,-14.32,;47.04,-16.63,;48.37,-15.86,;48.37,-14.32,;49.7,-13.55,;51.1,-14.16,;52.13,-13.02,;51.36,-11.69,;51.83,-10.23,;50.8,-9.09,;49.3,-9.41,;48.83,-10.87,;49.86,-12.01,;49.7,-16.63,;51.04,-15.86,;49.7,-18.17,)|
Show InChI InChI=1S/C138H218N46O34/c1-14-73(9)108(129(214)172-87(39-26-52-154-135(144)145)116(201)164-76(12)111(196)181-107(72(7)8)128(213)183-109(74(10)15-2)130(215)176-94(58-78-31-18-16-19-32-78)123(208)168-89(41-28-54-156-137(148)149)120(205)178-97(67-185)114(199)160-63-101(189)159-64-102(190)167-99(69-187)125(210)169-88(40-27-53-155-136(146)147)119(204)177-96(132(217)218)61-81-62-158-85-37-23-22-35-83(81)85)182-124(209)95(59-79-33-20-17-21-34-79)174-121(206)91(48-49-105(193)194)170-117(202)86(38-25-51-153-134(142)143)166-103(191)65-162-115(200)98(68-186)179-122(207)92(57-70(3)4)173-118(203)90(42-29-55-157-138(150)151)171-127(212)106(71(5)6)180-104(192)66-161-113(198)93(60-80-44-46-82(188)47-45-80)175-126(211)100-43-30-56-184(100)131(216)77(13)165-110(195)75(11)163-112(197)84(139)36-24-50-152-133(140)141/h16-23,31-35,37,44-47,62,70-77,84,86-100,106-109,158,185-188H,14-15,24-30,36,38-43,48-61,63-69,139H2,1-13H3,(H,159,189)(H,160,199)(H,161,198)(H,162,200)(H,163,197)(H,164,201)(H,165,195)(H,166,191)(H,167,190)(H,168,208)(H,169,210)(H,170,202)(H,171,212)(H,172,214)(H,173,203)(H,174,206)(H,175,211)(H,176,215)(H,177,204)(H,178,205)(H,179,207)(H,180,192)(H,181,196)(H,182,209)(H,183,213)(H,193,194)(H,217,218)(H4,140,141,152)(H4,142,143,153)(H4,144,145,154)(H4,146,147,155)(H4,148,149,156)(H4,150,151,157)/t73-,74-,75-,76-,77-,84-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,106-,107-,108-,109-/m0/s1
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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
741n/an/an/an/an/an/an/an/a



The University of Melbourne

Curated by ChEMBL


Assay Description
Displacement of europium-labelled H3 relaxin-B chain/INSL-5 chain from RXFP3 expressed in CHO-K1 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