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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Relaxin-3 receptor 2' and Ligand = 'BDBM50382993'   
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 2


(Homo sapiens (Human))
BDBM50382993
PNG
(CHEMBL2030702)
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](N)C(=O)NCC(=O)N[C@@H](CCCN=C(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](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](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](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r,wU:222.226,85.87,105.107,117.120,124.127,140.143,148.151,155.158,70.72,47.47,38.38,23.23,8.8,2.2,196.200,182.186,178.206,wD:167.172,173.209,216.220,233.237,76.78,96.98,116.119,135.138,147.150,61.63,32.32,17.17,4.3,190.194,166.170,(25.92,-18.94,;25.92,-17.4,;27.27,-16.63,;28.6,-17.41,;27.27,-15.09,;25.94,-14.32,;24.6,-15.09,;24.59,-16.63,;23.27,-14.31,;23.27,-12.77,;24.61,-12,;24.62,-10.46,;23.29,-9.69,;25.95,-9.7,;21.93,-15.07,;20.6,-14.3,;20.61,-12.76,;19.27,-15.06,;19.26,-16.6,;20.6,-17.38,;17.93,-14.29,;16.6,-15.05,;16.59,-16.6,;15.27,-14.27,;15.27,-12.73,;16.61,-11.97,;16.61,-10.43,;17.95,-9.67,;17.96,-8.13,;13.93,-15.04,;12.6,-14.27,;12.6,-12.73,;11.26,-15.03,;11.26,-16.57,;12.59,-17.35,;9.93,-14.26,;8.6,-15.03,;8.59,-16.57,;7.26,-14.25,;7.27,-12.71,;5.92,-15.01,;4.6,-14.24,;4.6,-12.7,;3.26,-15,;1.93,-14.23,;.59,-14.99,;.59,-16.54,;-.74,-14.22,;-.74,-12.68,;.6,-11.91,;2,-12.54,;3.02,-11.4,;2.26,-10.07,;2.75,-8.61,;1.72,-7.46,;.21,-7.78,;-.26,-9.24,;.77,-10.38,;-2.07,-14.98,;-3.41,-14.21,;-3.4,-12.67,;-4.75,-14.98,;-4.75,-16.52,;-3.42,-17.29,;-3.42,-18.83,;-2.09,-19.61,;-2.1,-21.15,;-6.08,-14.2,;-7.41,-14.96,;-7.42,-16.5,;-8.75,-14.19,;-10.08,-14.95,;-8.74,-12.65,;-7.4,-11.89,;-7.34,-5.74,;-8.22,-4.3,;-8.22,-2.34,;-9.55,-3.12,;-6.88,-3.11,;-6.88,-4.66,;-5.55,-2.35,;-4.22,-3.12,;-2.89,-2.35,;-2.89,-.82,;-1.54,-3.12,;-.21,-2.35,;-.21,-.82,;1.12,-.04,;1.12,1.49,;2.46,2.26,;2.46,3.8,;1.12,4.57,;3.79,4.57,;1.12,-3.13,;1.12,-4.67,;2.46,-2.36,;3.79,-3.13,;3.79,-4.67,;5.12,-5.44,;5.12,-6.99,;3.78,-7.76,;6.44,-7.75,;5.12,-2.36,;5.12,-.82,;6.45,-3.13,;7.78,-2.37,;7.78,-.83,;9.12,-.06,;10.46,-.83,;11.79,-.06,;11.79,1.48,;10.45,2.25,;9.12,1.48,;9.12,-3.14,;9.12,-4.68,;10.45,-2.37,;11.79,-3.14,;11.79,-4.68,;13.12,-5.45,;10.45,-5.45,;10.45,-6.99,;13.12,-2.37,;13.12,-.83,;14.46,-3.15,;15.79,-2.37,;15.79,-.84,;17.12,-.07,;17.12,1.47,;18.46,2.24,;18.46,3.78,;17.13,4.54,;19.8,4.55,;17.12,-3.14,;17.12,-4.69,;18.45,-2.38,;19.79,-3.15,;19.79,-4.7,;21.12,-2.38,;21.12,-.85,;22.46,-3.15,;23.79,-2.38,;23.79,-.85,;25.12,-.07,;22.46,-.08,;25.12,-3.16,;25.12,-4.7,;26.46,-2.39,;27.8,-3.16,;27.8,-4.7,;29.12,-5.47,;26.46,-5.47,;26.46,-7.01,;29.12,-2.39,;29.12,-.85,;30.46,-3.16,;31.8,-2.4,;31.8,-.86,;33.13,-.09,;34.46,-.86,;35.8,-.09,;35.8,1.44,;34.47,2.22,;33.14,1.45,;33.13,-3.17,;33.13,-4.71,;34.46,-2.4,;35.8,-3.17,;35.8,-4.71,;34.46,-5.48,;37.13,-5.49,;37.13,-2.4,;37.13,-.86,;38.47,-3.18,;39.8,-2.4,;39.78,-3.94,;39.01,-5.26,;42.49,-12.28,;43.26,-13.62,;43.27,-15.15,;41.94,-14.38,;40.61,-15.14,;40.61,-16.68,;39.28,-14.37,;39.27,-12.83,;38.5,-11.48,;36.96,-11.49,;39.27,-10.14,;37.94,-15.14,;36.61,-14.36,;36.61,-12.82,;35.27,-15.12,;35.26,-16.66,;36.59,-17.44,;33.95,-14.35,;32.6,-15.11,;32.6,-16.65,;31.27,-14.34,;31.28,-12.8,;32.62,-12.03,;29.94,-15.11,;28.6,-14.33,;28.61,-12.79,;44.62,-14.39,;45.95,-15.16,;44.62,-12.84,;41.13,-3.17,;41.13,-4.72,;42.47,-2.41,;43.81,-3.18,;45.13,-2.41,;45.13,-.88,;46.47,-3.18,;47.8,-2.41,;49.14,-3.19,;49.14,-4.73,;50.47,-2.42,;51.81,-3.19,;51.81,-4.73,;53.14,-5.5,;53.14,-2.42,;53.14,-.88,;54.47,-3.19,;55.81,-2.43,;55.81,-.89,;57.14,-.12,;57.14,1.42,;58.48,2.19,;58.48,3.73,;57.15,4.5,;59.81,4.5,;57.14,-3.2,;57.14,-4.75,;58.47,-2.43,;59.81,-3.2,;59.81,-4.74,;61.14,-5.52,;62.54,-4.89,;63.58,-6.04,;62.81,-7.37,;63.27,-8.83,;62.24,-9.97,;60.74,-9.65,;60.26,-8.19,;61.3,-7.05,;61.14,-2.43,;62.48,-3.21,;61.14,-.9,)|
Show InChI InChI=1S/C154H239N45O44S4/c1-14-78(8)120-146(236)183-97(45-32-54-166-153(161)162)130(220)175-82(12)125(215)195-119(77(6)7)145(235)198-122(80(10)16-3)147(237)187-103(58-85-36-21-18-22-37-85)139(229)199-123(83(13)205)149(239)193-111(129(219)172-63-113(206)170-64-115(208)177-106(67-200)140(230)180-98(46-33-55-167-154(163)164)133(223)188-105(150(240)241)60-87-62-169-93-41-26-24-39-89(87)93)74-246-247-75-112(151(242)243)194-137(227)101(56-76(4)5)184-143(233)109(70-203)191-144(234)110(71-204)192-148(238)121(79(9)15-2)196-136(226)100(48-50-118(212)213)182-142(232)108(69-202)190-134(224)96(43-28-30-52-156)179-141(231)107(68-201)189-124(214)81(11)174-114(207)65-173-128(218)104(59-86-61-168-92-40-25-23-38-88(86)92)186-132(222)95(42-27-29-51-155)178-127(217)91(158)73-245-244-72-90(157)126(216)171-66-116(209)176-94(44-31-53-165-152(159)160)131(221)181-99(47-49-117(210)211)135(225)185-102(138(228)197-120)57-84-34-19-17-20-35-84/h17-26,34-41,61-62,76-83,90-91,94-112,119-123,168-169,200-205H,14-16,27-33,42-60,63-75,155-158H2,1-13H3,(H,170,206)(H,171,216)(H,172,219)(H,173,218)(H,174,207)(H,175,220)(H,176,209)(H,177,208)(H,178,217)(H,179,231)(H,180,230)(H,181,221)(H,182,232)(H,183,236)(H,184,233)(H,185,225)(H,186,222)(H,187,237)(H,188,223)(H,189,214)(H,190,224)(H,191,234)(H,192,238)(H,193,239)(H,194,227)(H,195,215)(H,196,226)(H,197,228)(H,198,235)(H,199,229)(H,210,211)(H,212,213)(H,240,241)(H,242,243)(H4,159,160,165)(H4,161,162,166)(H4,163,164,167)/t78-,79-,80-,81-,82-,83+,90-,91-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,119-,120-,121-,122-,123-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.47n/an/an/an/an/an/a



The University of Melbourne

Curated by ChEMBL


Assay Description
Agonist activity at RXFP4 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs by beta galactosidase r...


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