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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 = 'BDBM50382995'   
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))
BDBM50382995
PNG
(CHEMBL2030693)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CS)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](CS)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)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:90.92,83.83,71.80,63.63,44.48,14.19,4.4,126.128,137.138,156.158,157.161,177.179,194.196,100.102,wD:95.97,52.59,38.40,23.30,8.10,2.2,115.116,131.132,138.140,145.146,163.165,183.185,(34,-26.45,;34,-27.99,;35.34,-28.76,;36.66,-27.99,;35.34,-30.3,;34,-31.08,;32.66,-30.31,;32.66,-28.76,;31.33,-31.08,;31.33,-32.62,;32.66,-33.39,;30,-30.31,;28.66,-31.08,;28.66,-32.62,;27.33,-30.31,;27.33,-28.77,;28.66,-28,;28.66,-26.46,;27.32,-25.69,;29.99,-25.69,;26,-31.08,;24.67,-30.32,;24.67,-28.77,;23.33,-31.09,;23.33,-32.62,;24.67,-33.4,;24.67,-34.93,;26,-35.7,;26,-37.24,;24.67,-38.01,;27.34,-38.01,;22,-30.32,;20.67,-31.09,;20.67,-32.63,;19.33,-30.33,;17.99,-31.1,;16.66,-30.32,;16.66,-28.79,;15.32,-31.1,;15.32,-32.64,;16.66,-33.4,;13.99,-30.33,;12.67,-31.1,;12.67,-32.64,;11.32,-30.33,;11.32,-28.79,;12.67,-28.02,;12.67,-26.48,;13.99,-28.79,;9.99,-31.11,;8.66,-30.34,;8.66,-28.79,;7.32,-31.11,;7.32,-32.65,;8.66,-33.42,;8.66,-34.95,;9.99,-35.73,;9.99,-37.26,;8.67,-38.03,;11.34,-38.03,;5.99,-30.34,;4.65,-31.11,;4.65,-32.65,;3.32,-30.34,;1.99,-31.11,;.67,-30.35,;.67,-28.8,;-.68,-31.12,;-2.01,-30.35,;-3.34,-31.12,;-3.34,-32.66,;-4.68,-30.35,;-4.68,-28.81,;-3.34,-28.04,;-2.04,-28.8,;-.69,-28.03,;-.71,-26.49,;.62,-25.72,;-2.04,-25.72,;-3.36,-26.5,;-6.02,-31.12,;-7.35,-30.35,;-8.69,-31.13,;-7.35,-28.82,;-5.96,-28.11,;-6.51,-26.51,;-8.18,-26.53,;-8.68,-28.13,;-9.98,-28.97,;-9.98,-30.52,;-11.32,-28.2,;-11.31,-26.66,;-12.66,-28.96,;-13.99,-28.19,;-13.98,-26.65,;-15.33,-28.95,;-15.34,-30.49,;-16.66,-28.17,;-17.99,-28.94,;-18,-30.48,;-19.32,-28.16,;-20.66,-28.93,;-19.33,-26.62,;-20.65,-25.85,;-20.66,-24.31,;-21.98,-23.54,;-21.99,-22,;-23.32,-21.23,;-20.65,-21.23,;3.32,-28.8,;4.65,-28.03,;1.99,-28.03,;36.66,-31.07,;36.66,-32.61,;38.01,-30.3,;39.32,-31.07,;39.32,-32.6,;40.66,-33.37,;40.66,-34.92,;42,-35.68,;42,-37.22,;40.67,-37.99,;43.34,-38,;40.66,-30.29,;40.66,-28.76,;42,-31.06,;43.33,-30.3,;43.33,-28.75,;44.66,-31.06,;44.66,-32.6,;46,-30.29,;47.33,-31.06,;47.33,-32.59,;48.67,-33.37,;48.67,-30.29,;48.67,-28.74,;50,-31.05,;51.33,-30.28,;51.33,-28.74,;52.66,-27.97,;50,-27.97,;50,-26.43,;52.66,-31.05,;52.66,-32.59,;54,-30.28,;55.33,-31.05,;55.33,-32.59,;56.67,-33.36,;58,-32.58,;59.33,-33.35,;59.34,-34.89,;58,-35.66,;56.67,-34.89,;56.67,-30.28,;56.67,-28.73,;58,-31.05,;59.33,-30.27,;59.33,-28.73,;58,-27.96,;60.67,-27.96,;60.67,-31.04,;60.67,-32.58,;62.01,-30.27,;63.33,-31.04,;63.33,-32.57,;64.67,-33.34,;64.67,-30.26,;64.67,-28.73,;66,-31.03,;67.34,-30.27,;68.67,-31.03,;68.67,-32.57,;70,-30.26,;71.33,-31.03,;72.67,-30.26,;72.67,-28.71,;74,-31.02,;75.34,-30.25,;75.34,-28.71,;76.67,-27.94,;76.67,-31.02,;76.67,-32.56,;78,-30.25,;79.33,-31.02,;79.33,-32.56,;80.67,-33.33,;80.67,-34.86,;82.01,-35.64,;82.01,-37.17,;80.68,-37.94,;83.35,-37.94,;80.67,-30.25,;80.67,-28.7,;82.01,-31.02,;83.34,-30.24,;83.34,-28.7,;84.67,-27.93,;86.08,-28.55,;87.11,-27.41,;86.33,-26.08,;86.81,-24.61,;85.78,-23.46,;84.27,-23.79,;83.8,-25.25,;84.83,-26.4,;84.67,-31.01,;86,-30.24,;84.67,-32.55,)|
Show InChI InChI=1S/C128H205N43O33S4/c1-13-64(7)98(119(199)158-78(32-22-44-142-126(134)135)107(187)151-67(10)102(182)163-89(60-207)115(195)169-99(65(8)14-2)120(200)161-84(49-70-26-16-15-17-27-70)113(193)170-100(69(12)173)121(201)166-88(59-206)106(186)147-53-92(175)146-54-93(176)154-86(57-172)114(194)155-79(33-23-45-143-127(136)137)110(190)162-85(123(203)204)51-72-52-145-76-30-19-18-28-74(72)76)168-116(196)90(61-208)165-111(191)81(40-41-96(179)180)156-108(188)77(31-21-43-141-125(132)133)153-94(177)55-149-105(185)87(58-205)164-112(192)82(48-62(3)4)159-109(189)80(34-24-46-144-128(138)139)157-118(198)97(63(5)6)167-95(178)56-148-104(184)83(50-71-36-38-73(174)39-37-71)160-117(197)91-35-25-47-171(91)122(202)68(11)152-101(181)66(9)150-103(183)75(129)29-20-42-140-124(130)131/h15-19,26-28,30,36-39,52,62-69,75,77-91,97-100,145,172-174,205-208H,13-14,20-25,29,31-35,40-51,53-61,129H2,1-12H3,(H,146,175)(H,147,186)(H,148,184)(H,149,185)(H,150,183)(H,151,187)(H,152,181)(H,153,177)(H,154,176)(H,155,194)(H,156,188)(H,157,198)(H,158,199)(H,159,189)(H,160,197)(H,161,200)(H,162,190)(H,163,182)(H,164,192)(H,165,191)(H,166,201)(H,167,178)(H,168,196)(H,169,195)(H,170,193)(H,179,180)(H,203,204)(H4,130,131,140)(H4,132,133,141)(H4,134,135,142)(H4,136,137,143)(H4,138,139,144)/t64-,65-,66-,67-,68-,69+,75-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,97-,98-,99-,100-/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