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9 similar compounds to monomer 50236191

Compile data set for download or QSAR
Wt: 152.2
BDBM36263
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Wt: 152.2
BDBM36264
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Wt: 288.4
BDBM50025405
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Wt: 426.7
BDBM50241943
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Wt: 408.5
BDBM50213058
Wt: 312.3
BDBM50214781
Wt: 290.4
BDBM50213065
Wt: 1529.7
BDBM50250582
Wt: 471.3
BDBM50318459
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 20 hits for monomerid = 36263,36264,50025405,50241943,50213058,50214781,50213065,50250582,50318459   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Leukotriene B4 receptor


(Homo sapiens (Human))
BDBM50213058
PNG
(CHEMBL167261)
Show SMILES CCc1cc(c(O)cc1OCCCCCC(C)(C)c1nn[nH]n1)-c1ccccc1C
Show InChI InChI=1S/C24H32N4O2/c1-5-18-15-20(19-12-8-7-11-17(19)2)21(29)16-22(18)30-14-10-6-9-13-24(3,4)23-25-27-28-26-23/h7-8,11-12,15-16,29H,5-6,9-10,13-14H2,1-4H3,(H,25,26,27,28)
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59n/an/an/an/an/an/an/an/a


TBA

Assay Description
Negative logarithm of affinity for leukotriene B4 (LTB4) receptor on guinea pig lung membranes


Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8P6X
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))
BDBM50213065
PNG
(CHEMBL349997 | QF-0400B)
Show SMILES CCc1c(C)[nH]c2CCC(CCN3CCOCC3)C(=O)c12
Show InChI InChI=1S/C17H26N2O2/c1-3-14-12(2)18-15-5-4-13(17(20)16(14)15)6-7-19-8-10-21-11-9-19/h13,18H,3-11H2,1-2H3
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589n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition constant for in vitro inhibition of [3H]spiperone binding to striatal membranes Dopamine receptor D2


Citation and Details

BindingDB Entry DOI: 10.7270/Q2BV7JSX
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))
BDBM50213065
PNG
(CHEMBL349997 | QF-0400B)
Show SMILES CCc1c(C)[nH]c2CCC(CCN3CCOCC3)C(=O)c12
Show InChI InChI=1S/C17H26N2O2/c1-3-14-12(2)18-15-5-4-13(17(20)16(14)15)6-7-19-8-10-21-11-9-19/h13,18H,3-11H2,1-2H3
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912n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition constant for in vitro inhibition of [3H]ketanserin binding to rat frontal cortex membranes 5-hydroxytryptamine 2A receptor


Citation and Details

BindingDB Entry DOI: 10.7270/Q2BV7JSX
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(RAT)
BDBM50213065
PNG
(CHEMBL349997 | QF-0400B)
Show SMILES CCc1c(C)[nH]c2CCC(CCN3CCOCC3)C(=O)c12
Show InChI InChI=1S/C17H26N2O2/c1-3-14-12(2)18-15-5-4-13(17(20)16(14)15)6-7-19-8-10-21-11-9-19/h13,18H,3-11H2,1-2H3
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2.14E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition constant for in vitro inhibition of [3H]-SCH- 23390 binding to striatal membranes Dopamine receptor D1


Citation and Details

BindingDB Entry DOI: 10.7270/Q2BV7JSX
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM36263
PNG
((+)-camphor)
Show SMILES CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2
Show InChI InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1
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n/an/a 4.00E+5n/an/an/an/an/an/a



Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 channel assessed as inhibition of thymol-induced response


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM50241943
PNG
(CHEMBL485998 | Friedeline | friedelin)
Show SMILES C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C
Show InChI InChI=1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3/t20-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



National Cheng Kung University

Curated by ChEMBL


Assay Description
Inhibition of iNOS-mediated NO production in LPS-induced mouse BV2 cells


Bioorg Med Chem 16: 9867-70 (2008)


Article DOI: 10.1016/j.bmc.2008.09.021
BindingDB Entry DOI: 10.7270/Q2125TK2
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM50241943
PNG
(CHEMBL485998 | Friedeline | friedelin)
Show SMILES C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C
Show InChI InChI=1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3/t20-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Universite Louis Pasteur

Curated by ChEMBL


Assay Description
Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay


J Med Chem 53: 178-90 (2010)


Article DOI: 10.1021/jm900872z
BindingDB Entry DOI: 10.7270/Q2RJ4KDW
More data for this
Ligand-Target Pair
Melanocortin receptor 3


(Homo sapiens (Human))
BDBM50250582
PNG
(CHEMBL4068654)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
Show InChI InChI=1S/C73H100N20O15S/c1-41(2)61(92-62(99)48(74)33-44-24-26-46(94)27-25-44)71(108)87-52(28-32-109-3)63(100)84-40-59(96)93-31-14-23-57(93)70(107)91-54(35-43-17-8-5-9-18-43)67(104)85-51(22-13-30-81-73(78)79)66(103)89-55(36-45-38-82-49-20-11-10-19-47(45)49)68(105)90-56(37-60(97)98)69(106)86-50(21-12-29-80-72(76)77)65(102)88-53(64(101)83-39-58(75)95)34-42-15-6-4-7-16-42/h4-11,15-20,24-27,38,41,48,50-57,61,82,94H,12-14,21-23,28-37,39-40,74H2,1-3H3,(H2,75,95)(H,83,101)(H,84,100)(H,85,104)(H,86,106)(H,87,108)(H,88,102)(H,89,103)(H,90,105)(H,91,107)(H,92,99)(H,97,98)(H4,76,77,80)(H4,78,79,81)/t48-,50-,51-,52-,53-,54-,55-,56-,57-,61-/m0/s1
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n/an/a 118n/an/an/an/an/an/a



The University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK293 cells after 40 mins by gamma counting method


J Med Chem 60: 9320-9329 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01295
BindingDB Entry DOI: 10.7270/Q2XG9TJB
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50250582
PNG
(CHEMBL4068654)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
Show InChI InChI=1S/C73H100N20O15S/c1-41(2)61(92-62(99)48(74)33-44-24-26-46(94)27-25-44)71(108)87-52(28-32-109-3)63(100)84-40-59(96)93-31-14-23-57(93)70(107)91-54(35-43-17-8-5-9-18-43)67(104)85-51(22-13-30-81-73(78)79)66(103)89-55(36-45-38-82-49-20-11-10-19-47(45)49)68(105)90-56(37-60(97)98)69(106)86-50(21-12-29-80-72(76)77)65(102)88-53(64(101)83-39-58(75)95)34-42-15-6-4-7-16-42/h4-11,15-20,24-27,38,41,48,50-57,61,82,94H,12-14,21-23,28-37,39-40,74H2,1-3H3,(H2,75,95)(H,83,101)(H,84,100)(H,85,104)(H,86,106)(H,87,108)(H,88,102)(H,89,103)(H,90,105)(H,91,107)(H,92,99)(H,97,98)(H4,76,77,80)(H4,78,79,81)/t48-,50-,51-,52-,53-,54-,55-,56-,57-,61-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



The University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK293 cells after 40 mins by gamma counting method


J Med Chem 60: 9320-9329 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01295
BindingDB Entry DOI: 10.7270/Q2XG9TJB
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50250582
PNG
(CHEMBL4068654)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
Show InChI InChI=1S/C73H100N20O15S/c1-41(2)61(92-62(99)48(74)33-44-24-26-46(94)27-25-44)71(108)87-52(28-32-109-3)63(100)84-40-59(96)93-31-14-23-57(93)70(107)91-54(35-43-17-8-5-9-18-43)67(104)85-51(22-13-30-81-73(78)79)66(103)89-55(36-45-38-82-49-20-11-10-19-47(45)49)68(105)90-56(37-60(97)98)69(106)86-50(21-12-29-80-72(76)77)65(102)88-53(64(101)83-39-58(75)95)34-42-15-6-4-7-16-42/h4-11,15-20,24-27,38,41,48,50-57,61,82,94H,12-14,21-23,28-37,39-40,74H2,1-3H3,(H2,75,95)(H,83,101)(H,84,100)(H,85,104)(H,86,106)(H,87,108)(H,88,102)(H,89,103)(H,90,105)(H,91,107)(H,92,99)(H,97,98)(H4,76,77,80)(H4,78,79,81)/t48-,50-,51-,52-,53-,54-,55-,56-,57-,61-/m0/s1
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n/an/a 360n/an/an/an/an/an/a



The University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in HEK293 cells after 40 mins by gamma counting method


J Med Chem 60: 9320-9329 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01295
BindingDB Entry DOI: 10.7270/Q2XG9TJB
More data for this
Ligand-Target Pair
Melanocortin receptor (M4 and M5)


(Homo sapiens (Human))
BDBM50250582
PNG
(CHEMBL4068654)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
Show InChI InChI=1S/C73H100N20O15S/c1-41(2)61(92-62(99)48(74)33-44-24-26-46(94)27-25-44)71(108)87-52(28-32-109-3)63(100)84-40-59(96)93-31-14-23-57(93)70(107)91-54(35-43-17-8-5-9-18-43)67(104)85-51(22-13-30-81-73(78)79)66(103)89-55(36-45-38-82-49-20-11-10-19-47(45)49)68(105)90-56(37-60(97)98)69(106)86-50(21-12-29-80-72(76)77)65(102)88-53(64(101)83-39-58(75)95)34-42-15-6-4-7-16-42/h4-11,15-20,24-27,38,41,48,50-57,61,82,94H,12-14,21-23,28-37,39-40,74H2,1-3H3,(H2,75,95)(H,83,101)(H,84,100)(H,85,104)(H,86,106)(H,87,108)(H,88,102)(H,89,103)(H,90,105)(H,91,107)(H,92,99)(H,97,98)(H4,76,77,80)(H4,78,79,81)/t48-,50-,51-,52-,53-,54-,55-,56-,57-,61-/m0/s1
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n/an/a 36n/an/an/an/an/an/a



The University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC5R expressed in HEK293 cells after 40 mins by gamma counting method


J Med Chem 60: 9320-9329 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01295
BindingDB Entry DOI: 10.7270/Q2XG9TJB
More data for this
Ligand-Target Pair
Egl nine homolog 1


(Homo sapiens (Human))
BDBM50318459
PNG
(CHEMBL4159227)
Show SMILES OC(=O)CNC(=O)c1c(O)c2cc(cc3CC(Cn(c23)c1=O)c1ccc(cc1)C(F)(F)F)C#N
Show InChI InChI=1S/C23H16F3N3O5/c24-23(25,26)15-3-1-12(2-4-15)14-7-13-5-11(8-27)6-16-19(13)29(10-14)22(34)18(20(16)32)21(33)28-9-17(30)31/h1-6,14,32H,7,9-10H2,(H,28,33)(H,30,31)
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n/an/a 1.90n/an/an/an/an/an/a



Cadila Healthcare Limited

Curated by ChEMBL


Assay Description
Inhibition of FLAG- tagged full length HIF-PHD2 (unknown origin) expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQ...


J Med Chem 61: 6964-6982 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01686
BindingDB Entry DOI: 10.7270/Q2H70JC7
More data for this
Ligand-Target Pair
Melanocortin receptor (M3 and M4)


(Homo sapiens (Human))
BDBM50250582
PNG
(CHEMBL4068654)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
Show InChI InChI=1S/C73H100N20O15S/c1-41(2)61(92-62(99)48(74)33-44-24-26-46(94)27-25-44)71(108)87-52(28-32-109-3)63(100)84-40-59(96)93-31-14-23-57(93)70(107)91-54(35-43-17-8-5-9-18-43)67(104)85-51(22-13-30-81-73(78)79)66(103)89-55(36-45-38-82-49-20-11-10-19-47(45)49)68(105)90-56(37-60(97)98)69(106)86-50(21-12-29-80-72(76)77)65(102)88-53(64(101)83-39-58(75)95)34-42-15-6-4-7-16-42/h4-11,15-20,24-27,38,41,48,50-57,61,82,94H,12-14,21-23,28-37,39-40,74H2,1-3H3,(H2,75,95)(H,83,101)(H,84,100)(H,85,104)(H,86,106)(H,87,108)(H,88,102)(H,89,103)(H,90,105)(H,91,107)(H,92,99)(H,97,98)(H4,76,77,80)(H4,78,79,81)/t48-,50-,51-,52-,53-,54-,55-,56-,57-,61-/m0/s1
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n/an/an/an/a 521n/an/an/an/a



The University of Arizona

Curated by ChEMBL


Assay Description
Agonist activity at human MC1R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation measured after 3 mins


J Med Chem 60: 9320-9329 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01295
BindingDB Entry DOI: 10.7270/Q2XG9TJB
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50250582
PNG
(CHEMBL4068654)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
Show InChI InChI=1S/C73H100N20O15S/c1-41(2)61(92-62(99)48(74)33-44-24-26-46(94)27-25-44)71(108)87-52(28-32-109-3)63(100)84-40-59(96)93-31-14-23-57(93)70(107)91-54(35-43-17-8-5-9-18-43)67(104)85-51(22-13-30-81-73(78)79)66(103)89-55(36-45-38-82-49-20-11-10-19-47(45)49)68(105)90-56(37-60(97)98)69(106)86-50(21-12-29-80-72(76)77)65(102)88-53(64(101)83-39-58(75)95)34-42-15-6-4-7-16-42/h4-11,15-20,24-27,38,41,48,50-57,61,82,94H,12-14,21-23,28-37,39-40,74H2,1-3H3,(H2,75,95)(H,83,101)(H,84,100)(H,85,104)(H,86,106)(H,87,108)(H,88,102)(H,89,103)(H,90,105)(H,91,107)(H,92,99)(H,97,98)(H4,76,77,80)(H4,78,79,81)/t48-,50-,51-,52-,53-,54-,55-,56-,57-,61-/m0/s1
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n/an/an/an/a 128n/an/an/an/a



The University of Arizona

Curated by ChEMBL


Assay Description
Agonist activity at human MC4R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation after 3 mins


J Med Chem 60: 9320-9329 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01295
BindingDB Entry DOI: 10.7270/Q2XG9TJB
More data for this
Ligand-Target Pair
Melanocortin receptor (M4 and M5)


(Homo sapiens (Human))
BDBM50250582
PNG
(CHEMBL4068654)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
Show InChI InChI=1S/C73H100N20O15S/c1-41(2)61(92-62(99)48(74)33-44-24-26-46(94)27-25-44)71(108)87-52(28-32-109-3)63(100)84-40-59(96)93-31-14-23-57(93)70(107)91-54(35-43-17-8-5-9-18-43)67(104)85-51(22-13-30-81-73(78)79)66(103)89-55(36-45-38-82-49-20-11-10-19-47(45)49)68(105)90-56(37-60(97)98)69(106)86-50(21-12-29-80-72(76)77)65(102)88-53(64(101)83-39-58(75)95)34-42-15-6-4-7-16-42/h4-11,15-20,24-27,38,41,48,50-57,61,82,94H,12-14,21-23,28-37,39-40,74H2,1-3H3,(H2,75,95)(H,83,101)(H,84,100)(H,85,104)(H,86,106)(H,87,108)(H,88,102)(H,89,103)(H,90,105)(H,91,107)(H,92,99)(H,97,98)(H4,76,77,80)(H4,78,79,81)/t48-,50-,51-,52-,53-,54-,55-,56-,57-,61-/m0/s1
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n/an/an/an/a>1.00E+3n/an/an/an/a



The University of Arizona

Curated by ChEMBL


Assay Description
Agonist activity at human MC5R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation after 3 mins


J Med Chem 60: 9320-9329 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01295
BindingDB Entry DOI: 10.7270/Q2XG9TJB
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM36263
PNG
((+)-camphor)
Show SMILES CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2
Show InChI InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1
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n/an/a 6.60E+5n/an/an/an/an/an/a



Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at TRPA1 channel assessed as inhibition of mustard oil-induced currents


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50025405
PNG
(10,13-Dimethyl-tetradecahydro-cyclopenta[a]phenant...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CCC2=O
Show InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro antagonist activity against rat prostatic androgen receptor (AR)


J Med Chem 29: 2298-315 (1986)


Article DOI: 10.1021/jm00161a028
BindingDB Entry DOI: 10.7270/Q2XG9RQR
More data for this
Ligand-Target Pair
Melanocortin receptor (M1 and M4)


(Homo sapiens (Human))
BDBM50250582
PNG
(CHEMBL4068654)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
Show InChI InChI=1S/C73H100N20O15S/c1-41(2)61(92-62(99)48(74)33-44-24-26-46(94)27-25-44)71(108)87-52(28-32-109-3)63(100)84-40-59(96)93-31-14-23-57(93)70(107)91-54(35-43-17-8-5-9-18-43)67(104)85-51(22-13-30-81-73(78)79)66(103)89-55(36-45-38-82-49-20-11-10-19-47(45)49)68(105)90-56(37-60(97)98)69(106)86-50(21-12-29-80-72(76)77)65(102)88-53(64(101)83-39-58(75)95)34-42-15-6-4-7-16-42/h4-11,15-20,24-27,38,41,48,50-57,61,82,94H,12-14,21-23,28-37,39-40,74H2,1-3H3,(H2,75,95)(H,83,101)(H,84,100)(H,85,104)(H,86,106)(H,87,108)(H,88,102)(H,89,103)(H,90,105)(H,91,107)(H,92,99)(H,97,98)(H4,76,77,80)(H4,78,79,81)/t48-,50-,51-,52-,53-,54-,55-,56-,57-,61-/m0/s1
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n/an/an/an/a 40n/an/an/an/a



The University of Arizona

Curated by ChEMBL


Assay Description
Agonist activity at human MC4R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation after 3 mins


J Med Chem 60: 9320-9329 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01295
BindingDB Entry DOI: 10.7270/Q2XG9TJB
More data for this
Ligand-Target Pair
Leukotriene B4 receptor


(Homo sapiens (Human))
BDBM50214781
PNG
(CHEMBL306548)
Show SMILES CC(C(O)=O)c1ccc2[C@H](O)[C@@H](Cc3ccccc3)COc2c1
Show InChI InChI=1S/C19H20O4/c1-12(19(21)22)14-7-8-16-17(10-14)23-11-15(18(16)20)9-13-5-3-2-4-6-13/h2-8,10,12,15,18,20H,9,11H2,1H3,(H,21,22)/t12?,15-,18+/m0/s1
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n/an/a 1.30E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of leukotriene B4 (LTB4) binding to guinea pig spleen


Citation and Details

BindingDB Entry DOI: 10.7270/Q2ZG6VFK
More data for this
Ligand-Target Pair
Leukotriene B4 receptor


(Homo sapiens (Human))
BDBM50214781
PNG
(CHEMBL306548)
Show SMILES CC(C(O)=O)c1ccc2[C@H](O)[C@@H](Cc3ccccc3)COc2c1
Show InChI InChI=1S/C19H20O4/c1-12(19(21)22)14-7-8-16-17(10-14)23-11-15(18(16)20)9-13-5-3-2-4-6-13/h2-8,10,12,15,18,20H,9,11H2,1H3,(H,21,22)/t12?,15-,18+/m0/s1
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n/an/a 1.64E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of LTB4 receptor induced chemotaxis of isolated human neutrophils


Citation and Details

BindingDB Entry DOI: 10.7270/Q2ZG6VFK
More data for this
Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 14 hits for monomerid = 36263,36264,50025405,50241943,50213058,50214781,50213065,50250582,50318459
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
BDBM36271
JPEG
BDBM36263
JPEG
PC cid
PC sid
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
-6.40-3.79-2.614.707.2025



Nankai University





J Org Chem 69: 173-80 (2004)

BDBM36271
JPEG
BDBM36264
JPEG
PC cid
PC sid
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
-5.58-2.20-3.384.097.2025



Nankai University





J Org Chem 69: 173-80 (2004)

BDBM36272
JPEG
BDBM36263
JPEG
PC cid
PC sid
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
-5.82-2.60-3.224.277.2025



Nankai University





J Org Chem 69: 173-80 (2004)

BDBM36272
JPEG
BDBM36264
JPEG
PC cid
PC sid
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
-5.68-1.88-3.804.167.2025



Nankai University





J Org Chem 69: 173-80 (2004)

BDBM11
JPEG
BDBM36263
JPEG
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
-5.34-2.04-3.303.927.2025



Nankai University





J Org Chem 69: 173-80 (2004)

BDBM11
JPEG
BDBM36264
JPEG
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
-5.040.655-5.693.707.2025



Nankai University





J Org Chem 69: 173-80 (2004)

BDBM36267
JPEG
BDBM36263
JPEG
PC cid
PC sid
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
-5.64-2.62-3.024.147.2025



Nankai University





J Org Chem 69: 173-80 (2004)

BDBM36267
JPEG
BDBM36264
JPEG
PC cid
PC sid
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
-5.13-1.73-3.403.767.2025



Nankai University





J Org Chem 69: 173-80 (2004)

BDBM36268
JPEG
BDBM36263
JPEG
PC cid
PC sid
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
-5.58-2.43-3.154.097.2025



Nankai University





J Org Chem 69: 173-80 (2004)

BDBM36268
JPEG
BDBM36264
JPEG
PC cid
PC sid
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
-5.37-1.08-4.293.947.2025



Nankai University





J Org Chem 69: 173-80 (2004)

BDBM36269
JPEG
BDBM36263
JPEG
PC cid
PC sid
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
-6.17-3.68-2.494.537.2025



Nankai University





J Org Chem 69: 173-80 (2004)

BDBM36269
JPEG
BDBM36264
JPEG
PC cid
PC sid
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
-5.49-1.80-3.694.037.2025



Nankai University





J Org Chem 69: 173-80 (2004)

BDBM36270
JPEG
BDBM36263
JPEG
PC cid
PC sid
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
-5.95-2.64-3.314.367.2025



Nankai University





J Org Chem 69: 173-80 (2004)

BDBM36270
JPEG
BDBM36264
JPEG
PC cid
PC sid
CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
-5.54-2.58-2.954.067.2025



Nankai University





J Org Chem 69: 173-80 (2004)