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BDBM50534446 CHEMBL4586048

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(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@]1(C)CCC\C=C/CCC[C@](C)(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)[C@@H](C)CC)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=XYZSZWUECZMVKK-XAFZNUTQSA-N

Data: 2 KI  2 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 = 50534446   
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 1


(Homo sapiens (Human))		BDBM50534446
PNG
(CHEMBL4586048)
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(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@]1(C)CCC\C=C/CCC[C@](C)(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)[C@@H](C)CC)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,c:86|
Show InChI InChI=1S/C110H173N33O26/c1-11-62(7)86(139-95(159)75(50-64-31-19-17-20-32-64)134-93(157)73(41-42-84(150)151)131-91(155)70(38-28-46-121-106(114)115)128-83(149)56-127-89(153)78(57-144)137-94(158)74(49-60(3)4)133-88(152)68(111)36-27-45-120-105(112)113)100(164)132-72(40-30-48-123-108(118)119)97(161)142-110(10)44-26-16-14-13-15-25-43-109(9,143-98(162)76(51-65-33-21-18-22-34-65)135-101(165)87(63(8)12-2)140-99(163)85(61(5)6)141-104(110)169)103(168)138-79(58-145)90(154)126-54-81(147)125-55-82(148)129-80(59-146)96(160)130-71(39-29-47-122-107(116)117)92(156)136-77(102(166)167)52-66-53-124-69-37-24-23-35-67(66)69/h13-14,17-24,31-35,37,53,60-63,68,70-80,85-87,124,144-146H,11-12,15-16,25-30,36,38-52,54-59,111H2,1-10H3,(H,125,147)(H,126,154)(H,127,153)(H,128,149)(H,129,148)(H,130,160)(H,131,155)(H,132,164)(H,133,152)(H,134,157)(H,135,165)(H,136,156)(H,137,158)(H,138,168)(H,139,159)(H,140,163)(H,141,169)(H,142,161)(H,143,162)(H,150,151)(H,166,167)(H4,112,113,120)(H4,114,115,121)(H4,116,117,122)(H4,118,119,123)/b14-13-/t62-,63-,68-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,85-,86-,87-,109-,110-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 575n/an/an/an/an/an/an/an/a



Kobe Gakuin University

Curated by ChEMBL


Assay Description
Displacement of Eu-H3/15 from human RXFP3 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 2


(Homo sapiens (Human))		BDBM50534446
PNG
(CHEMBL4586048)
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(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@]1(C)CCC\C=C/CCC[C@](C)(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)[C@@H](C)CC)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,c:86|
Show InChI InChI=1S/C110H173N33O26/c1-11-62(7)86(139-95(159)75(50-64-31-19-17-20-32-64)134-93(157)73(41-42-84(150)151)131-91(155)70(38-28-46-121-106(114)115)128-83(149)56-127-89(153)78(57-144)137-94(158)74(49-60(3)4)133-88(152)68(111)36-27-45-120-105(112)113)100(164)132-72(40-30-48-123-108(118)119)97(161)142-110(10)44-26-16-14-13-15-25-43-109(9,143-98(162)76(51-65-33-21-18-22-34-65)135-101(165)87(63(8)12-2)140-99(163)85(61(5)6)141-104(110)169)103(168)138-79(58-145)90(154)126-54-81(147)125-55-82(148)129-80(59-146)96(160)130-71(39-29-47-122-107(116)117)92(156)136-77(102(166)167)52-66-53-124-69-37-24-23-35-67(66)69/h13-14,17-24,31-35,37,53,60-63,68,70-80,85-87,124,144-146H,11-12,15-16,25-30,36,38-52,54-59,111H2,1-10H3,(H,125,147)(H,126,154)(H,127,153)(H,128,149)(H,129,148)(H,130,160)(H,131,155)(H,132,164)(H,133,152)(H,134,157)(H,135,165)(H,136,156)(H,137,158)(H,138,168)(H,139,159)(H,140,163)(H,141,169)(H,142,161)(H,143,162)(H,150,151)(H,166,167)(H4,112,113,120)(H4,114,115,121)(H4,116,117,122)(H4,118,119,123)/b14-13-/t62-,63-,68-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,85-,86-,87-,109-,110-/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 2


(Homo sapiens (Human))		BDBM50534446
PNG
(CHEMBL4586048)
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(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@]1(C)CCC\C=C/CCC[C@](C)(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)[C@@H](C)CC)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,c:86|
Show InChI InChI=1S/C110H173N33O26/c1-11-62(7)86(139-95(159)75(50-64-31-19-17-20-32-64)134-93(157)73(41-42-84(150)151)131-91(155)70(38-28-46-121-106(114)115)128-83(149)56-127-89(153)78(57-144)137-94(158)74(49-60(3)4)133-88(152)68(111)36-27-45-120-105(112)113)100(164)132-72(40-30-48-123-108(118)119)97(161)142-110(10)44-26-16-14-13-15-25-43-109(9,143-98(162)76(51-65-33-21-18-22-34-65)135-101(165)87(63(8)12-2)140-99(163)85(61(5)6)141-104(110)169)103(168)138-79(58-145)90(154)126-54-81(147)125-55-82(148)129-80(59-146)96(160)130-71(39-29-47-122-107(116)117)92(156)136-77(102(166)167)52-66-53-124-69-37-24-23-35-67(66)69/h13-14,17-24,31-35,37,53,60-63,68,70-80,85-87,124,144-146H,11-12,15-16,25-30,36,38-52,54-59,111H2,1-10H3,(H,125,147)(H,126,154)(H,127,153)(H,128,149)(H,129,148)(H,130,160)(H,131,155)(H,132,164)(H,133,152)(H,134,157)(H,135,165)(H,136,156)(H,137,158)(H,138,168)(H,139,159)(H,140,163)(H,141,169)(H,142,161)(H,143,162)(H,150,151)(H,166,167)(H4,112,113,120)(H4,114,115,121)(H4,116,117,122)(H4,118,119,123)/b14-13-/t62-,63-,68-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,85-,86-,87-,109-,110-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 2.75E+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-3 receptor 1


(Homo sapiens (Human))		BDBM50534446
PNG
(CHEMBL4586048)
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(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@]1(C)CCC\C=C/CCC[C@](C)(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)[C@@H](C)CC)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,c:86|
Show InChI InChI=1S/C110H173N33O26/c1-11-62(7)86(139-95(159)75(50-64-31-19-17-20-32-64)134-93(157)73(41-42-84(150)151)131-91(155)70(38-28-46-121-106(114)115)128-83(149)56-127-89(153)78(57-144)137-94(158)74(49-60(3)4)133-88(152)68(111)36-27-45-120-105(112)113)100(164)132-72(40-30-48-123-108(118)119)97(161)142-110(10)44-26-16-14-13-15-25-43-109(9,143-98(162)76(51-65-33-21-18-22-34-65)135-101(165)87(63(8)12-2)140-99(163)85(61(5)6)141-104(110)169)103(168)138-79(58-145)90(154)126-54-81(147)125-55-82(148)129-80(59-146)96(160)130-71(39-29-47-122-107(116)117)92(156)136-77(102(166)167)52-66-53-124-69-37-24-23-35-67(66)69/h13-14,17-24,31-35,37,53,60-63,68,70-80,85-87,124,144-146H,11-12,15-16,25-30,36,38-52,54-59,111H2,1-10H3,(H,125,147)(H,126,154)(H,127,153)(H,128,149)(H,129,148)(H,130,160)(H,131,155)(H,132,164)(H,133,152)(H,134,157)(H,135,165)(H,136,156)(H,137,158)(H,138,168)(H,139,159)(H,140,163)(H,141,169)(H,142,161)(H,143,162)(H,150,151)(H,166,167)(H4,112,113,120)(H4,114,115,121)(H4,116,117,122)(H4,118,119,123)/b14-13-/t62-,63-,68-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,85-,86-,87-,109-,110-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

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 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