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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Relaxin receptor 1' AND taxid = 9606   
Target
(Institution)
LigandTarget
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)
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
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
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
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


Citation and Details
More data for this
Ligand-Target Pair
Relaxin receptor 1


(Homo sapiens)
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
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
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
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


Citation and Details
More data for this
Ligand-Target Pair
Relaxin receptor 1


(Homo sapiens)
BDBM50382992
PNG
(CHEMBL2030701)
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](N)CCCNC(N)=N)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
Show InChI InChI=1S/C166H262N50O46S4/c1-16-85(10)129-157(255)198-104(49-35-59-181-165(175)176)140(238)190-89(14)134(232)212-128(84(8)9)156(254)215-131(87(12)18-3)158(256)203-111(64-92-39-23-20-24-40-92)150(248)216-132(90(15)222)160(258)210-120(139(237)186-69-122(223)185-70-124(225)192-114(73-217)151(249)195-105(50-36-60-182-166(177)178)143(241)204-113(161(259)260)66-94-68-184-100-45-28-26-42-96(94)100)80-265-266-81-121(162(261)262)211-148(246)109(62-83(6)7)200-154(252)117(76-220)207-155(253)118(77-221)208-159(257)130(86(11)17-2)213-146(244)107(52-54-127(229)230)197-153(251)116(75-219)206-144(242)103(47-30-32-56-168)194-152(250)115(74-218)205-133(231)88(13)189-123(224)71-187-137(235)112(65-93-67-183-99-44-27-25-41-95(93)99)202-142(240)102(46-29-31-55-167)193-136(234)98(170)78-263-264-79-119(209-147(245)108(61-82(4)5)199-135(233)97(169)43-33-57-179-163(171)172)138(236)188-72-125(226)191-101(48-34-58-180-164(173)174)141(239)196-106(51-53-126(227)228)145(243)201-110(149(247)214-129)63-91-37-21-19-22-38-91/h19-28,37-42,44-45,67-68,82-90,97-98,101-121,128-132,183-184,217-222H,16-18,29-36,43,46-66,69-81,167-170H2,1-15H3,(H,185,223)(H,186,237)(H,187,235)(H,188,236)(H,189,224)(H,190,238)(H,191,226)(H,192,225)(H,193,234)(H,194,250)(H,195,249)(H,196,239)(H,197,251)(H,198,255)(H,199,233)(H,200,252)(H,201,243)(H,202,240)(H,203,256)(H,204,241)(H,205,231)(H,206,242)(H,207,253)(H,208,257)(H,209,245)(H,210,258)(H,211,246)(H,212,232)(H,213,244)(H,214,247)(H,215,254)(H,216,248)(H,227,228)(H,229,230)(H,259,260)(H,261,262)(H4,171,172,179)(H4,173,174,180)(H4,175,176,181)(H4,177,178,182)/t85-,86-,87-,88-,89-,90+,97-,98-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,128-,129-,130-,131-,132-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
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


Citation and Details
More data for this
Ligand-Target Pair