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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 = 'BDBM50383001'   
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))
BDBM50383001
PNG
(CHEMBL2030692)
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](CS)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](CS)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:99.101,89.91,82.82,57.65,43.46,28.36,8.16,2.2,114.115,130.131,138.140,145.146,162.164,182.184,wD:94.96,76.79,68.69,49.54,19.25,4.4,125.127,137.138,156.158,176.178,193.195,(45.25,-14.75,;45.25,-13.21,;46.57,-12.44,;47.91,-13.21,;46.57,-10.9,;45.25,-10.12,;43.92,-10.89,;43.92,-12.44,;42.56,-10.12,;42.56,-8.58,;43.92,-7.81,;45.25,-8.58,;46.57,-7.81,;46.57,-6.27,;45.25,-5.5,;43.91,-6.27,;41.23,-10.89,;39.9,-10.11,;39.9,-8.58,;38.56,-10.88,;38.56,-12.43,;39.9,-13.2,;39.9,-14.75,;38.56,-15.52,;41.24,-15.52,;37.23,-10.11,;35.9,-10.88,;35.9,-12.43,;34.55,-10.11,;34.55,-8.57,;35.9,-7.79,;35.9,-6.26,;37.23,-5.48,;37.23,-3.94,;35.9,-3.18,;38.57,-3.17,;33.22,-10.88,;31.89,-10.11,;31.89,-8.57,;30.54,-10.88,;29.21,-10.1,;27.88,-10.87,;27.88,-12.42,;26.54,-10.1,;26.54,-8.56,;27.88,-7.79,;25.2,-10.87,;23.87,-10.09,;23.87,-8.55,;22.54,-10.87,;22.54,-12.41,;23.87,-13.18,;23.87,-14.72,;25.2,-12.41,;21.19,-10.09,;19.86,-10.86,;19.86,-12.41,;18.53,-10.09,;18.53,-8.55,;19.86,-7.78,;19.86,-6.24,;21.19,-5.47,;21.19,-3.92,;19.86,-3.15,;22.55,-3.16,;17.19,-10.86,;15.85,-10.08,;15.85,-8.55,;14.52,-10.85,;13.18,-10.08,;11.84,-10.85,;11.84,-12.4,;10.51,-10.07,;9.18,-10.85,;7.83,-10.08,;7.83,-8.53,;6.5,-10.85,;6.5,-12.39,;7.83,-13.16,;5.16,-10.08,;3.83,-10.85,;3.83,-12.39,;2.49,-10.07,;2.58,-8.52,;.93,-8.18,;.1,-9.64,;1.37,-10.84,;1.03,-12.42,;2.25,-13.36,;-.44,-12.92,;-1.59,-11.91,;-.72,-14.43,;-2.18,-14.94,;-3.35,-13.93,;-2.47,-16.46,;-1.21,-17.42,;-3.93,-16.95,;-4.23,-18.47,;-3.06,-19.48,;-5.67,-18.97,;-5.97,-20.49,;-6.85,-17.96,;-6.56,-16.45,;-7.71,-15.44,;-7.42,-13.92,;-8.59,-12.91,;-10.05,-13.42,;-8.29,-11.4,;14.52,-12.4,;15.85,-13.17,;13.18,-13.17,;47.91,-10.12,;47.91,-8.58,;49.25,-10.9,;50.58,-10.13,;50.58,-8.59,;51.92,-7.82,;51.92,-6.28,;53.25,-5.5,;53.25,-3.97,;51.93,-3.2,;54.6,-3.19,;51.92,-10.9,;51.92,-12.45,;53.25,-10.13,;54.59,-10.91,;54.59,-12.45,;55.92,-10.14,;55.92,-8.6,;57.27,-10.91,;58.6,-10.14,;58.6,-8.6,;59.93,-7.82,;57.27,-7.83,;59.93,-10.91,;59.93,-12.46,;61.27,-10.14,;62.6,-10.91,;62.6,-12.46,;63.94,-13.23,;61.27,-13.23,;61.27,-14.77,;63.94,-10.14,;63.94,-8.61,;65.28,-10.92,;66.61,-10.15,;66.61,-8.61,;67.95,-7.84,;69.28,-8.61,;70.62,-7.84,;70.62,-6.3,;69.29,-5.53,;67.96,-6.3,;67.95,-10.92,;67.95,-12.47,;69.28,-10.15,;70.62,-10.93,;70.62,-12.47,;71.95,-13.24,;71.95,-10.15,;71.95,-8.61,;73.3,-10.93,;74.62,-10.16,;74.62,-8.62,;75.97,-7.85,;75.97,-10.93,;75.97,-12.48,;77.3,-10.16,;78.64,-10.94,;79.97,-10.17,;79.97,-8.63,;81.31,-10.94,;82.65,-10.17,;83.98,-10.94,;83.98,-12.49,;85.32,-10.17,;86.66,-10.94,;86.66,-12.49,;87.98,-13.26,;87.98,-10.17,;87.98,-8.64,;89.33,-10.95,;90.66,-10.18,;90.66,-8.64,;92,-7.87,;92,-6.33,;93.34,-5.56,;93.34,-4.02,;92.01,-3.24,;94.68,-3.25,;92,-10.95,;92,-12.5,;93.33,-10.19,;94.67,-10.96,;94.67,-12.5,;96,-13.28,;97.4,-12.65,;98.43,-13.8,;97.66,-15.13,;98.14,-16.59,;97.11,-17.73,;95.6,-17.41,;95.13,-15.94,;96.16,-14.8,;96,-10.19,;97.34,-10.96,;96,-8.64,)|
Show InChI InChI=1S/C129H207N43O33S2/c1-14-67(9)100(121(201)159-79(38-26-46-143-127(135)136)108(188)152-70(12)103(183)169-99(66(7)8)120(200)171-101(68(10)15-2)122(202)162-84(51-72-30-18-16-19-31-72)114(194)166-91(63-207)117(197)165-88(60-174)105(185)148-55-93(176)147-56-94(177)155-89(61-175)116(196)156-80(39-27-47-144-128(137)138)111(191)163-86(124(204)205)53-74-54-146-77-36-23-22-34-75(74)77)170-115(195)85(52-73-32-20-17-21-33-73)161-112(192)82(42-43-97(180)181)157-109(189)78(37-25-45-142-126(133)134)154-95(178)57-149-106(186)87(59-173)164-113(193)83(50-64(3)4)160-110(190)81(40-28-48-145-129(139)140)158-119(199)98(65(5)6)168-96(179)58-150-107(187)90(62-206)167-118(198)92-41-29-49-172(92)123(203)71(13)153-102(182)69(11)151-104(184)76(130)35-24-44-141-125(131)132/h16-23,30-34,36,54,64-71,76,78-92,98-101,146,173-175,206-207H,14-15,24-29,35,37-53,55-63,130H2,1-13H3,(H,147,176)(H,148,185)(H,149,186)(H,150,187)(H,151,184)(H,152,188)(H,153,182)(H,154,178)(H,155,177)(H,156,196)(H,157,189)(H,158,199)(H,159,201)(H,160,190)(H,161,192)(H,162,202)(H,163,191)(H,164,193)(H,165,197)(H,166,194)(H,167,198)(H,168,179)(H,169,183)(H,170,195)(H,171,200)(H,180,181)(H,204,205)(H4,131,132,141)(H4,133,134,142)(H4,135,136,143)(H4,137,138,144)(H4,139,140,145)/t67-,68-,69-,70-,71-,76-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,98-,99-,100-,101-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
KEGG
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 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