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BDBM50534450 CHEMBL4573196

SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)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]([C@@H](C)O)C(=O)N[C@@H](CO)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

InChI Key: InChIKey=QWXITWPMQUYSSB-BDDBCRLQSA-N

Data: 1 KI  3 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50534450   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Relaxin-3 receptor 2


(Homo sapiens (Human))
BDBM50534450
PNG
(CHEMBL4573196)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)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]([C@@H](C)O)C(=O)N[C@@H](CO)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 |r|
Show InChI InChI=1S/C96H149N29O26/c1-9-51(5)76(123-86(143)65(40-55-24-13-11-14-25-55)118-84(141)64(34-35-74(134)135)116-81(138)60(31-21-37-104-94(98)99)112-73(133)46-110-79(136)68(47-126)111-54(8)130)90(147)117-63(33-23-39-106-96(102)103)82(139)114-61(30-19-20-36-97)85(142)122-75(50(3)4)89(146)124-77(52(6)10-2)91(148)119-66(41-56-26-15-12-16-27-56)87(144)125-78(53(7)129)92(149)121-69(48-127)80(137)109-44-71(131)108-45-72(132)113-70(49-128)88(145)115-62(32-22-38-105-95(100)101)83(140)120-67(93(150)151)42-57-43-107-59-29-18-17-28-58(57)59/h11-18,24-29,43,50-53,60-70,75-78,107,126-129H,9-10,19-23,30-42,44-49,97H2,1-8H3,(H,108,131)(H,109,137)(H,110,136)(H,111,130)(H,112,133)(H,113,132)(H,114,139)(H,115,145)(H,116,138)(H,117,147)(H,118,141)(H,119,148)(H,120,140)(H,121,149)(H,122,142)(H,123,143)(H,124,146)(H,125,144)(H,134,135)(H,150,151)(H4,98,99,104)(H4,100,101,105)(H4,102,103,106)/t51-,52-,53+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,75-,76-,77-,78-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
<1.00E+4n/an/an/an/an/an/an/an/a



Kobe Gakuin University

Curated by ChEMBL


Assay Description
Displacement of Eu-INSL5 from human RXFP4 receptor expressed in CHOK1 cells by time-resolved fluorescent whole cell binding assay


J Med Chem 59: 7445-56 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00265
More data for this
Ligand-Target Pair
Relaxin-3 receptor 1


(Homo sapiens (Human))
BDBM50534450
PNG
(CHEMBL4573196)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)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]([C@@H](C)O)C(=O)N[C@@H](CO)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 |r|
Show InChI InChI=1S/C96H149N29O26/c1-9-51(5)76(123-86(143)65(40-55-24-13-11-14-25-55)118-84(141)64(34-35-74(134)135)116-81(138)60(31-21-37-104-94(98)99)112-73(133)46-110-79(136)68(47-126)111-54(8)130)90(147)117-63(33-23-39-106-96(102)103)82(139)114-61(30-19-20-36-97)85(142)122-75(50(3)4)89(146)124-77(52(6)10-2)91(148)119-66(41-56-26-15-12-16-27-56)87(144)125-78(53(7)129)92(149)121-69(48-127)80(137)109-44-71(131)108-45-72(132)113-70(49-128)88(145)115-62(32-22-38-105-95(100)101)83(140)120-67(93(150)151)42-57-43-107-59-29-18-17-28-58(57)59/h11-18,24-29,43,50-53,60-70,75-78,107,126-129H,9-10,19-23,30-42,44-49,97H2,1-8H3,(H,108,131)(H,109,137)(H,110,136)(H,111,130)(H,112,133)(H,113,132)(H,114,139)(H,115,145)(H,116,138)(H,117,147)(H,118,141)(H,119,148)(H,120,140)(H,121,149)(H,122,142)(H,123,143)(H,124,146)(H,125,144)(H,134,135)(H,150,151)(H4,98,99,104)(H4,100,101,105)(H4,102,103,106)/t51-,52-,53+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,75-,76-,77-,78-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 4.57E+3n/an/an/an/a



Kobe Gakuin University

Curated by ChEMBL


Assay Description
Agonist activity at human RXFP3 receptor expressed in CHOK1 cells cotransfected with beta-galactosidase assessed as inhibition of forskolin-stimulate...


J Med Chem 59: 7445-56 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00265
More data for this
Ligand-Target Pair
Relaxin-3 receptor 2


(Homo sapiens (Human))
BDBM50534450
PNG
(CHEMBL4573196)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)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]([C@@H](C)O)C(=O)N[C@@H](CO)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 |r|
Show InChI InChI=1S/C96H149N29O26/c1-9-51(5)76(123-86(143)65(40-55-24-13-11-14-25-55)118-84(141)64(34-35-74(134)135)116-81(138)60(31-21-37-104-94(98)99)112-73(133)46-110-79(136)68(47-126)111-54(8)130)90(147)117-63(33-23-39-106-96(102)103)82(139)114-61(30-19-20-36-97)85(142)122-75(50(3)4)89(146)124-77(52(6)10-2)91(148)119-66(41-56-26-15-12-16-27-56)87(144)125-78(53(7)129)92(149)121-69(48-127)80(137)109-44-71(131)108-45-72(132)113-70(49-128)88(145)115-62(32-22-38-105-95(100)101)83(140)120-67(93(150)151)42-57-43-107-59-29-18-17-28-58(57)59/h11-18,24-29,43,50-53,60-70,75-78,107,126-129H,9-10,19-23,30-42,44-49,97H2,1-8H3,(H,108,131)(H,109,137)(H,110,136)(H,111,130)(H,112,133)(H,113,132)(H,114,139)(H,115,145)(H,116,138)(H,117,147)(H,118,141)(H,119,148)(H,120,140)(H,121,149)(H,122,142)(H,123,143)(H,124,146)(H,125,144)(H,134,135)(H,150,151)(H4,98,99,104)(H4,100,101,105)(H4,102,103,106)/t51-,52-,53+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,75-,76-,77-,78-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 5.89E+3n/an/an/an/a



Kobe Gakuin University

Curated by ChEMBL


Assay Description
Agonist activity at human RXFP4 receptor expressed in CHOK1 cells cotransfected with beta-galactosidase assessed as inhibition of forskolin-stimulate...


J Med Chem 59: 7445-56 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00265
More data for this
Ligand-Target Pair
Relaxin receptor 1


(Homo sapiens (Human))
BDBM50534450
PNG
(CHEMBL4573196)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)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]([C@@H](C)O)C(=O)N[C@@H](CO)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 |r|
Show InChI InChI=1S/C96H149N29O26/c1-9-51(5)76(123-86(143)65(40-55-24-13-11-14-25-55)118-84(141)64(34-35-74(134)135)116-81(138)60(31-21-37-104-94(98)99)112-73(133)46-110-79(136)68(47-126)111-54(8)130)90(147)117-63(33-23-39-106-96(102)103)82(139)114-61(30-19-20-36-97)85(142)122-75(50(3)4)89(146)124-77(52(6)10-2)91(148)119-66(41-56-26-15-12-16-27-56)87(144)125-78(53(7)129)92(149)121-69(48-127)80(137)109-44-71(131)108-45-72(132)113-70(49-128)88(145)115-62(32-22-38-105-95(100)101)83(140)120-67(93(150)151)42-57-43-107-59-29-18-17-28-58(57)59/h11-18,24-29,43,50-53,60-70,75-78,107,126-129H,9-10,19-23,30-42,44-49,97H2,1-8H3,(H,108,131)(H,109,137)(H,110,136)(H,111,130)(H,112,133)(H,113,132)(H,114,139)(H,115,145)(H,116,138)(H,117,147)(H,118,141)(H,119,148)(H,120,140)(H,121,149)(H,122,142)(H,123,143)(H,124,146)(H,125,144)(H,134,135)(H,150,151)(H4,98,99,104)(H4,100,101,105)(H4,102,103,106)/t51-,52-,53+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,75-,76-,77-,78-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a<1.00E+4n/an/an/an/a



Kobe Gakuin University

Curated by ChEMBL


Assay Description
Agonist activity at RXFP1 receptor (unknown origin) expressed in HEK-293T cells cotransfected with beta-galactosidase assessed as cAMP activation by ...


J Med Chem 59: 7445-56 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00265
More data for this
Ligand-Target Pair