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Compile Data Set for Download or QSAR

Found 906 hits with Last Name = 'blaskovich' and Initial = 'ma'   
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
Prothrombin


(Homo sapiens (Human))		BDBM50071565
PNG
(2-(2,2-Diphenyl-ethyl)-7-methyl-1,3-dioxo-2,3,5,8-...)
Show SMILES CC1=CC(C(=O)NC(CCCCN)C(=O)C(=O)NCCc2ccc(cc2)C(N)=O)n2n(C1)c(=O)n(CC(c1ccccc1)c1ccccc1)c2=O |t:1|
Show InChI InChI=1S/C38H43N7O6/c1-25-22-32(35(48)42-31(14-8-9-20-39)33(46)36(49)41-21-19-26-15-17-29(18-16-26)34(40)47)45-38(51)43(37(50)44(45)23-25)24-30(27-10-4-2-5-11-27)28-12-6-3-7-13-28/h2-7,10-13,15-18,22,30-32H,8-9,14,19-21,23-24,39H2,1H3,(H2,40,47)(H,41,49)(H,42,48)
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 0.0350n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity to the thrombin

Bioorg Med Chem Lett 8: 2321-6 (1999)


BindingDB Entry DOI: 10.7270/Q29C6WKV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50071575
PNG
(2,2-Dibutyl-7-methyl-1,3-dioxo-2,3,5,8-tetrahydro-...)
Show SMILES CCCCC1(CCCC)C(=O)N2CC(C)=CC(N2C1=O)C(=O)NC(CCCCN)C(=O)C(=O)NCCc1ccc(cc1)C(N)=O |c:14|
Show InChI InChI=1S/C33H48N6O6/c1-4-6-16-33(17-7-5-2)31(44)38-21-22(3)20-26(39(38)32(33)45)29(42)37-25(10-8-9-18-34)27(40)30(43)36-19-15-23-11-13-24(14-12-23)28(35)41/h11-14,20,25-26H,4-10,15-19,21,34H2,1-3H3,(H2,35,41)(H,36,43)(H,37,42)
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 0.200n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity to the thrombin

Bioorg Med Chem Lett 8: 2321-6 (1999)


BindingDB Entry DOI: 10.7270/Q29C6WKV
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50071570
PNG
(8-Isobutyl-2-(4-methoxy-phenyl)-1,3-dioxo-2,3,5,8-...)
Show SMILES COc1ccc(cc1)-n1c(=O)n2C(CC(C)C)C=CC(C(=O)NC(CCCCN)C(=O)C(=O)NCCc3ccc(cc3)C(N)=O)n2c1=O |c:18|
Show InChI InChI=1S/C34H43N7O7/c1-21(2)20-25-13-16-28(41-34(47)39(33(46)40(25)41)24-11-14-26(48-3)15-12-24)31(44)38-27(6-4-5-18-35)29(42)32(45)37-19-17-22-7-9-23(10-8-22)30(36)43/h7-16,21,25,27-28H,4-6,17-20,35H2,1-3H3,(H2,36,43)(H,37,45)(H,38,44)
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 0.280n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity to the trypsin enzyme

Bioorg Med Chem Lett 8: 2321-6 (1999)


BindingDB Entry DOI: 10.7270/Q29C6WKV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50071573
PNG
(2-(2,2-Diphenyl-ethyl)-1,3-dioxo-2,3,5,8-tetrahydr...)
Show SMILES NCCCCC(NC(=O)C1C=CCn2n1c(=O)n(CC(c1ccccc1)c1ccccc1)c2=O)C(=O)C(=O)NCCc1ccc(cc1)C(N)=O |c:10|
Show InChI InChI=1S/C37H41N7O6/c38-21-8-7-14-30(32(45)35(48)40-22-20-25-16-18-28(19-17-25)33(39)46)41-34(47)31-15-9-23-43-36(49)42(37(50)44(31)43)24-29(26-10-3-1-4-11-26)27-12-5-2-6-13-27/h1-6,9-13,15-19,29-31H,7-8,14,20-24,38H2,(H2,39,46)(H,40,48)(H,41,47)
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 0.300n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity to the thrombin

Bioorg Med Chem Lett 8: 2321-6 (1999)


BindingDB Entry DOI: 10.7270/Q29C6WKV
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50071571
PNG
(8-Isobutyl-2-(3-methyl-butyl)-1,3-dioxo-2,3,5,8-te...)
Show SMILES CC(C)CCn1c(=O)n2C(CC(C)C)C=CC(C(=O)NC(CCCCN)C(=O)C(=O)NCCc3ccc(cc3)C(N)=O)n2c1=O |c:14|
Show InChI InChI=1S/C32H47N7O6/c1-20(2)15-18-37-31(44)38-24(19-21(3)4)12-13-26(39(38)32(37)45)29(42)36-25(7-5-6-16-33)27(40)30(43)35-17-14-22-8-10-23(11-9-22)28(34)41/h8-13,20-21,24-26H,5-7,14-19,33H2,1-4H3,(H2,34,41)(H,35,43)(H,36,42)
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 0.430n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity to the trypsin enzyme

Bioorg Med Chem Lett 8: 2321-6 (1999)


BindingDB Entry DOI: 10.7270/Q29C6WKV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50071568
PNG
(2-Amino-2-benzyl-7-methyl-1,3-dioxo-2,3,5,8-tetrah...)
Show SMILES CC1=CC(N2N(C1)C(=O)C(N)(Cc1ccccc1)C2=O)C(=O)NC(CCCCN)C(=O)C(=O)NCc1ccc(cc1)C(N)=O |t:1|
Show InChI InChI=1S/C31H37N7O6/c1-19-15-24(38-30(44)31(34,29(43)37(38)18-19)16-20-7-3-2-4-8-20)27(41)36-23(9-5-6-14-32)25(39)28(42)35-17-21-10-12-22(13-11-21)26(33)40/h2-4,7-8,10-13,15,23-24H,5-6,9,14,16-18,32,34H2,1H3,(H2,33,40)(H,35,42)(H,36,41)
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 1.60n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity to the thrombin

Bioorg Med Chem Lett 8: 2321-6 (1999)


BindingDB Entry DOI: 10.7270/Q29C6WKV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50071567
PNG
(2,2-Dibenzyl-7-methyl-1,3-dioxo-2,3,5,8-tetrahydro...)
Show SMILES CC1=CC(N2N(C1)C(=O)C(Cc1ccccc1)(Cc1ccccc1)C2=O)C(=O)NC(CCCCN)C(=O)C(=O)NCCc1ccc(cc1)C(N)=O |t:1|
Show InChI InChI=1S/C39H44N6O6/c1-26-22-32(35(48)43-31(14-8-9-20-40)33(46)36(49)42-21-19-27-15-17-30(18-16-27)34(41)47)45-38(51)39(37(50)44(45)25-26,23-28-10-4-2-5-11-28)24-29-12-6-3-7-13-29/h2-7,10-13,15-18,22,31-32H,8-9,14,19-21,23-25,40H2,1H3,(H2,41,47)(H,42,49)(H,43,48)
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 1.90n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity to the thrombin

Bioorg Med Chem Lett 8: 2321-6 (1999)


BindingDB Entry DOI: 10.7270/Q29C6WKV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50071566
PNG
(2-Amino-8-benzyl-2-ethyl-1,3-dioxo-2,3,5,8-tetrahy...)
Show SMILES CCC1(N)C(=O)N2C(Cc3ccccc3)C=CC(N2C1=O)C(=O)NC(CCCCN)C(=O)C(N)=O |c:16|
Show InChI InChI=1S/C24H32N6O5/c1-2-24(27)22(34)29-16(14-15-8-4-3-5-9-15)11-12-18(30(29)23(24)35)21(33)28-17(10-6-7-13-25)19(31)20(26)32/h3-5,8-9,11-12,16-18H,2,6-7,10,13-14,25,27H2,1H3,(H2,26,32)(H,28,33)
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 4.30n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity to the thrombin

Bioorg Med Chem Lett 8: 2321-6 (1999)


BindingDB Entry DOI: 10.7270/Q29C6WKV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50071574
PNG
(2,2-Diisobutyl-7-methyl-1,3-dioxo-2,3,5,8-tetrahyd...)
Show SMILES CC(C)CC1(CC(C)C)C(=O)N2CC(C)=CC(N2C1=O)C(=O)NC(CCCCN)C(=O)C(=O)NCCc1ccc(cc1)C(N)=O |c:14|
Show InChI InChI=1S/C33H48N6O6/c1-20(2)17-33(18-21(3)4)31(44)38-19-22(5)16-26(39(38)32(33)45)29(42)37-25(8-6-7-14-34)27(40)30(43)36-15-13-23-9-11-24(12-10-23)28(35)41/h9-12,16,20-21,25-26H,6-8,13-15,17-19,34H2,1-5H3,(H2,35,41)(H,36,43)(H,37,42)
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 5.10n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity to the thrombin

Bioorg Med Chem Lett 8: 2321-6 (1999)


BindingDB Entry DOI: 10.7270/Q29C6WKV
More data for this
Ligand-Target Pair
Tryptase beta-2/delta/gamma


(Homo sapiens (Human))		BDBM50216213
PNG
(CHEMBL306744)
Show SMILES CC1=CC(C(=O)NC(CCCCN)C(=O)C(=O)NCCc2ccc(cc2)C(N)=O)n2n(C1)c(=O)n(C(c1ccccc1)c1ccccc1)c2=O |t:1|
Show InChI InChI=1S/C37H41N7O6/c1-24-22-30(44-37(50)43(36(49)42(44)23-24)31(26-10-4-2-5-11-26)27-12-6-3-7-13-27)34(47)41-29(14-8-9-20-38)32(45)35(48)40-21-19-25-15-17-28(18-16-25)33(39)46/h2-7,10-13,15-18,22,29-31H,8-9,14,19-21,23,38H2,1H3,(H2,39,46)(H,40,48)(H,41,47)
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 5.90n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity to the tryptase

Bioorg Med Chem Lett 8: 2321-6 (1999)


BindingDB Entry DOI: 10.7270/Q29C6WKV
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50071564
PNG
(2,2-Diallyl-7-methyl-1,3-dioxo-2,3,5,8-tetrahydro-...)
Show SMILES CC1=CC(N2N(C1)C(=O)C(CC=C)(CC=C)C2=O)C(=O)NC(CCCCN)C(=O)C(=O)NCCc1ccc(cc1)C(N)=O |t:1|
Show InChI InChI=1S/C31H40N6O6/c1-4-14-31(15-5-2)29(42)36-19-20(3)18-24(37(36)30(31)43)27(40)35-23(8-6-7-16-32)25(38)28(41)34-17-13-21-9-11-22(12-10-21)26(33)39/h4-5,9-12,18,23-24H,1-2,6-8,13-17,19,32H2,3H3,(H2,33,39)(H,34,41)(H,35,40)
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 18n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity to the thrombin

Bioorg Med Chem Lett 8: 2321-6 (1999)


BindingDB Entry DOI: 10.7270/Q29C6WKV
More data for this
Ligand-Target Pair
Kallikrein-1


(Homo sapiens (Human))		BDBM50071572
PNG
(8-{5-Amino-1-[2-(4-carbamoyl-phenyl)-ethylaminooxa...)
Show SMILES COC(=O)C1C(CCc2ccccc2)=CC(C(=O)NC(CCCCN)C(=O)C(=O)NCCc2ccc(cc2)C(N)=O)n2n1c(=O)n(Cc1cc(F)ccc1F)c2=O |c:14|
Show InChI InChI=1S/C40H43F2N7O8/c1-57-38(54)33-27(15-12-24-7-3-2-4-8-24)22-32(48-39(55)47(40(56)49(33)48)23-28-21-29(41)16-17-30(28)42)36(52)46-31(9-5-6-19-43)34(50)37(53)45-20-18-25-10-13-26(14-11-25)35(44)51/h2-4,7-8,10-11,13-14,16-17,21-22,31-33H,5-6,9,12,15,18-20,23,43H2,1H3,(H2,44,51)(H,45,53)(H,46,52)
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 21n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Kallikrein

Bioorg Med Chem Lett 8: 2321-6 (1999)


BindingDB Entry DOI: 10.7270/Q29C6WKV
More data for this
Ligand-Target Pair
Kallikrein-1


(Homo sapiens (Human))		BDBM50071563
PNG
(4-(2-{6-amino-2-[7-(3,4-dichlorobenzyl)-13,13-dime...)
Show SMILES CC1(C)C2CC1C1=CC(C(=O)NC(CCCCN)C(=O)C(=O)NCCc3ccc(cc3)C(N)=O)n3n(C1C2)c(=O)n(Cc1ccc(Cl)c(Cl)c1)c3=O |t:7|
Show InChI InChI=1S/C37H43Cl2N7O6/c1-37(2)23-16-25(37)24-18-30(46-36(52)44(35(51)45(46)29(24)17-23)19-21-8-11-26(38)27(39)15-21)33(49)43-28(5-3-4-13-40)31(47)34(50)42-14-12-20-6-9-22(10-7-20)32(41)48/h6-11,15,18,23,25,28-30H,3-5,12-14,16-17,19,40H2,1-2H3,(H2,41,48)(H,42,50)(H,43,49)
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 31n/an/an/an/an/an/an/an/a



Molecumetics Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against Kallikrein

Bioorg Med Chem Lett 8: 2321-6 (1999)


BindingDB Entry DOI: 10.7270/Q29C6WKV
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50511058
PNG
(CHEMBL4453514)
Show SMILES COc1cccc(OC(=O)COC(=O)\C=C\c2ccc(O)cc2)c1
Show InChI InChI=1S/C18H16O6/c1-22-15-3-2-4-16(11-15)24-18(21)12-23-17(20)10-7-13-5-8-14(19)9-6-13/h2-11,19H,12H2,1H3/b10-7+
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 1.10E+4n/an/an/an/an/an/an/an/a



The University of Queensland (UQ)

Curated by ChEMBL


Assay Description
Non-competitive inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins followed by substrate addition and further incub...

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2019.126722
BindingDB Entry DOI: 10.7270/Q29S1VBJ
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50511056
PNG
(CHEMBL4578912)
Show SMILES COc1cccc(OC(=O)COC(=O)c2ccc(O)cc2O)c1
Show InChI InChI=1S/C16H14O7/c1-21-11-3-2-4-12(8-11)23-15(19)9-22-16(20)13-6-5-10(17)7-14(13)18/h2-8,17-18H,9H2,1H3
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 1.30E+5n/an/an/an/an/an/an/an/a



The University of Queensland (UQ)

Curated by ChEMBL


Assay Description
Non-competitive inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins followed by substrate addition and further incub...

Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2019.126722
BindingDB Entry DOI: 10.7270/Q29S1VBJ
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50608336
PNG
(CHEMBL517832)		UniProtKB/SwissProt

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TBA



Citation and Details
More data for this
Ligand-Target Pair
Tyrosinase


(Homo sapiens (Human))		BDBM50031467
PNG
(5-HYDROXY-2-(HYDROXYMETHYL)-4H-PYRAN-4-ONE | 5-Hyd...)
Show SMILES OCc1cc(=O)c(O)co1
Show InChI InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
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n/an/a 0.260n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))		BDBM50067584
PNG
((S)-2-{[5-((R)-2-Amino-3-mercapto-propylamino)-bip...)
Show SMILES CSCC[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1)C(O)=O
Show InChI InChI=1S/C21H27N3O3S2/c1-29-10-9-19(21(26)27)24-20(25)17-8-7-16(23-12-15(22)13-28)11-18(17)14-5-3-2-4-6-14/h2-8,11,15,19,23,28H,9-10,12-13,22H2,1H3,(H,24,25)(H,26,27)/t15-,19+/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of mammalian Farnesyltransferase

Bioorg Med Chem Lett 11: 761-4 (2001)


BindingDB Entry DOI: 10.7270/Q26W99CH
More data for this
Ligand-Target Pair
ATP-dependent RNA helicase RhlE


(Plasmodium falciparum (malaria parasite P. falcipa...)		BDBM13307
PNG
(1-Methyl-1H-imidazole-4-sulfonic Acid Benzyl-{2-[(...)
Show SMILES Cn1cnc(c1)S(=O)(=O)N(CCN(Cc1cncn1C)c1ccc(cc1)C#N)Cc1ccccc1
Show InChI InChI=1S/C25H27N7O2S/c1-29-18-25(28-20-29)35(33,34)32(16-22-6-4-3-5-7-22)13-12-31(17-24-15-27-19-30(24)2)23-10-8-21(14-26)9-11-23/h3-11,15,18-20H,12-13,16-17H2,1-2H3
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n/an/a 0.5n/an/an/an/a7.537



Duke University Medical Center



Assay Description
Assays for PfPFT activity were performed with a PFT-specific scintillation assay (SPA) kit (Amersham Biosciences, Piscataway, NJ). An amount of 1 uM ...

Chem Biol 16: 181-92 (2009)


Article DOI: 10.1016/j.chembiol.2009.01.014
BindingDB Entry DOI: 10.7270/Q22F7KR8
More data for this
Ligand-Target Pair
Dimer of Protein farnesyltransferase subunit beta


(Homo sapiens (Human))		BDBM50067584
PNG
((S)-2-{[5-((R)-2-Amino-3-mercapto-propylamino)-bip...)
Show SMILES CSCC[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1)C(O)=O
Show InChI InChI=1S/C21H27N3O3S2/c1-29-10-9-19(21(26)27)24-20(25)17-8-7-16(23-12-15(22)13-28)11-18(17)14-5-3-2-4-6-14/h2-8,11,15,19,23,28H,9-10,12-13,22H2,1H3,(H,24,25)(H,26,27)/t15-,19+/m1/s1
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n/an/a 0.610n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of farnesyltransferase from human Burkitt lymphoma (Daudi) cells

J Med Chem 45: 177-88 (2001)


BindingDB Entry DOI: 10.7270/Q22F7MQ7
More data for this
Ligand-Target Pair
Tyrosinase


(Homo sapiens (Human))		BDBM7459
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4...)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
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n/an/a 0.613n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50045000
PNG
((NFLX)1-Ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-...)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCNCC1
Show InChI InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)
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n/an/a 0.700n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Tyrosinase


(Homo sapiens (Human))		BDBM50241367
PNG
(2-(3,4-Dihydroxy-phenyl)-5,7-dihydroxy-3-((2S,4R,5...)
Show SMILES OC[C@H]1O[C@@H](Oc2c(O)c3c(cc(O)cc3=O)oc2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-25,27-30H,6H2/t13-,15+,17+,18-,21+/m1/s1
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n/an/a 0.762n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Tyrosinase


(Homo sapiens (Human))		BDBM50217942
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chr...)
Show SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)c4c(cc(O)cc4=O)oc3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-30,32-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
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n/an/a 0.856n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Tyrosinase


(Homo sapiens (Human))		BDBM50378581
PNG
(NICOTIFLOROSIDE)
Show SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)c4c(cc(O)cc4=O)oc3-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-29,31-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
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n/an/a 0.908n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50208612
PNG
((-)-kurarinone | (2S)-2-(2,4-dihydroxyphenyl)-7-hy...)
Show SMILES [#6]-[#8]-c1cc(-[#8])c(-[#6]-[#6](-[#6]\[#6]=[#6](\[#6])-[#6])-[#6](-[#6])=[#6])c2-[#8]-[#6@@H](-[#6]-[#6](=O)-c12)-c1ccc(-[#8])cc1-[#8] |r|
Show InChI InChI=1S/C26H30O6/c1-14(2)6-7-16(15(3)4)10-19-21(29)12-24(31-5)25-22(30)13-23(32-26(19)25)18-9-8-17(27)11-20(18)28/h6,8-9,11-12,16,23,27-29H,3,7,10,13H2,1-2,4-5H3/t16?,23-/m0/s1
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n/an/a 0.960n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))		BDBM16182
PNG
((2S)-2-[(4-{[(1H-imidazol-4-ylmethyl)amino]methyl}...)
Show SMILES CSCC[C@H](NC(=O)c1ccc(CNCc2cnc[nH]2)cc1-c1ccccc1C)C(O)=O |r|
Show InChI InChI=1S/C24H28N4O3S/c1-16-5-3-4-6-19(16)21-11-17(12-25-13-18-14-26-15-27-18)7-8-20(21)23(29)28-22(24(30)31)9-10-32-2/h3-8,11,14-15,22,25H,9-10,12-13H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)/t22-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of mammalian Farnesyltransferase

Bioorg Med Chem Lett 11: 761-4 (2001)


BindingDB Entry DOI: 10.7270/Q26W99CH
More data for this
Ligand-Target Pair
ATP-dependent RNA helicase RhlE


(Plasmodium falciparum (malaria parasite P. falcipa...)		BDBM31423
PNG
(ethylenediamine scaffold, 4)
Show SMILES Cn1cnc(c1)S(=O)(=O)N(CCN(Cc1cncn1C)c1ccc(cc1)C#N)CC1CCN(CC1)C(=O)OC(C)(C)C
Show InChI InChI=1S/C29H40N8O4S/c1-29(2,3)41-28(38)35-12-10-24(11-13-35)18-37(42(39,40)27-20-33(4)22-32-27)15-14-36(19-26-17-31-21-34(26)5)25-8-6-23(16-30)7-9-25/h6-9,17,20-22,24H,10-15,18-19H2,1-5H3
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n/an/a 1.20n/an/an/an/a7.537



Duke University Medical Center



Assay Description
Assays for PfPFT activity were performed with a PFT-specific scintillation assay (SPA) kit (Amersham Biosciences, Piscataway, NJ). An amount of 1 uM ...

Chem Biol 16: 181-92 (2009)


Article DOI: 10.1016/j.chembiol.2009.01.014
BindingDB Entry DOI: 10.7270/Q22F7KR8
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50366824
PNG
(Avelox | MOXIFLOXACIN | Moxifl-oxacin)
Show SMILES COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1 |r|
Show InChI InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/t11-,16+/m0/s1
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50608335
PNG
(CHEMBL479477)		UniProtKB/SwissProt

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TBA



Citation and Details
More data for this
Ligand-Target Pair
ATP-dependent RNA helicase RhlE


(Plasmodium falciparum (malaria parasite P. falcipa...)		BDBM31424
PNG
(ethylenediamine scaffold, 5)
Show SMILES Cc1ccccc1S(=O)(=O)N(CCN(Cc1cncn1C)c1ccc(cc1)C#N)CC1CCN(CC1)C(=O)OC(C)(C)C
Show InChI InChI=1S/C32H42N6O4S/c1-25-8-6-7-9-30(25)43(40,41)38(22-27-14-16-36(17-15-27)31(39)42-32(2,3)4)19-18-37(23-29-21-34-24-35(29)5)28-12-10-26(20-33)11-13-28/h6-13,21,24,27H,14-19,22-23H2,1-5H3
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n/an/a 3n/an/an/an/a7.537



Duke University Medical Center



Assay Description
Assays for PfPFT activity were performed with a PFT-specific scintillation assay (SPA) kit (Amersham Biosciences, Piscataway, NJ). An amount of 1 uM ...

Chem Biol 16: 181-92 (2009)


Article DOI: 10.1016/j.chembiol.2009.01.014
BindingDB Entry DOI: 10.7270/Q22F7KR8
More data for this
Ligand-Target Pair
ATP-dependent RNA helicase RhlE


(Plasmodium falciparum (malaria parasite P. falcipa...)		BDBM31425
PNG
(ethylenediamine scaffold, 7)
Show SMILES Cc1ccccc1S(=O)(=O)N(CCN(Cc1cncn1C)c1ccc(cc1)C#N)Cc1ccccc1
Show InChI InChI=1S/C28H29N5O2S/c1-23-8-6-7-11-28(23)36(34,35)33(20-25-9-4-3-5-10-25)17-16-32(21-27-19-30-22-31(27)2)26-14-12-24(18-29)13-15-26/h3-15,19,22H,16-17,20-21H2,1-2H3
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n/an/a 5n/an/an/an/a7.537



Duke University Medical Center



Assay Description
Assays for PfPFT activity were performed with a PFT-specific scintillation assay (SPA) kit (Amersham Biosciences, Piscataway, NJ). An amount of 1 uM ...

Chem Biol 16: 181-92 (2009)


Article DOI: 10.1016/j.chembiol.2009.01.014
BindingDB Entry DOI: 10.7270/Q22F7KR8
More data for this
Ligand-Target Pair
Protein farnesyltransferase subunit beta/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))		BDBM50097809
PNG
((S)-2-[(5-{[3-(4-Cyano-benzyl)-3H-imidazol-4-ylmet...)
Show SMILES CSCC[C@H](NC(=O)c1ccc(NCc2cncn2Cc2ccc(cc2)C#N)cc1-c1ccccc1)C(O)=O
Show InChI InChI=1S/C30H29N5O3S/c1-39-14-13-28(30(37)38)34-29(36)26-12-11-24(15-27(26)23-5-3-2-4-6-23)33-18-25-17-32-20-35(25)19-22-9-7-21(16-31)8-10-22/h2-12,15,17,20,28,33H,13-14,18-19H2,1H3,(H,34,36)(H,37,38)/t28-/m0/s1
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n/an/a 7.20n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of mammalian Farnesyltransferase

Bioorg Med Chem Lett 11: 761-4 (2001)


BindingDB Entry DOI: 10.7270/Q26W99CH
More data for this
Ligand-Target Pair
Geranylgeranyl transferase type-1 subunit beta/Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha


(Homo sapiens (Human))		BDBM50076142
PNG
((S)-2-{[5-((R)-2-Amino-3-mercapto-propylamino)-bip...)
Show SMILES COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1
Show InChI InChI=1S/C23H31N3O3S/c1-15(2)11-21(23(28)29-3)26-22(27)19-10-9-18(25-13-17(24)14-30)12-20(19)16-7-5-4-6-8-16/h4-10,12,15,17,21,25,30H,11,13-14,24H2,1-3H3,(H,26,27)/t17-,21+/m1/s1
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n/an/a 7.30n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
In vitro inhibition of [3H]-GGPP incorporation into H-Ras-CVLL by Geranylgeranyl transferase type I

J Med Chem 42: 1333-40 (1999)


Article DOI: 10.1021/jm9900873
BindingDB Entry DOI: 10.7270/Q28G8JW7
More data for this
Ligand-Target Pair
Melanocortin receptor 5


(Homo sapiens (Human))		BDBM230658
PNG
(US9340517, 33)
Show SMILES Clc1ccc(\C=C\C(=O)NC[C@H]2CCN(CC(c3ccccc3)c3ccccc3)C(=O)[C@@H](CCN3CCCCC3)N2)cc1
Show InChI InChI=1S/C36H43ClN4O2/c37-31-17-14-28(15-18-31)16-19-35(42)38-26-32-20-25-41(36(43)34(39-32)21-24-40-22-8-3-9-23-40)27-33(29-10-4-1-5-11-29)30-12-6-2-7-13-30/h1-2,4-7,10-19,32-34,39H,3,8-9,20-27H2,(H,38,42)/b19-16+/t32-,34-/m1/s1
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n/an/a 9n/an/an/an/a7.437



Mimetica PTY LTD

US Patent


Assay Description
Assessments of compound binding to human MC5R (hMC5R)) by displacement of an 125I-labeled NDP-MSH receptor ligand peptide were performed essentially ...

US Patent US9340517 (2016)


BindingDB Entry DOI: 10.7270/Q2PV6J8X
More data for this
Ligand-Target Pair
Melanocortin receptor 5


(Homo sapiens (Human))		BDBM231897
PNG
(US9340517, 284)
Show SMILES Clc1ccc(cc1Cl)C(=O)NC[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CCN2CCCCC2)N1
Show InChI InChI=1S/C34H40Cl2N4O2/c35-30-15-14-27(22-31(30)36)33(41)37-23-28-16-21-40(34(42)32(38-28)17-20-39-18-8-3-9-19-39)24-29(25-10-4-1-5-11-25)26-12-6-2-7-13-26/h1-2,4-7,10-15,22,28-29,32,38H,3,8-9,16-21,23-24H2,(H,37,41)/t28-,32-/m0/s1
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Mimetica PTY LTD

US Patent


Assay Description
Assessments of compound binding to human MC5R (hMC5R)) by displacement of an 125I-labeled NDP-MSH receptor ligand peptide were performed essentially ...

US Patent US9340517 (2016)


BindingDB Entry DOI: 10.7270/Q2PV6J8X
More data for this
Ligand-Target Pair
Melanocortin receptor 5


(Homo sapiens (Human))		BDBM231900
PNG
(US9340517, 287)
Show SMILES Clc1ccc(cc1)C(=O)NC[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CCN2CCCCC2)N1
Show InChI InChI=1S/C34H41ClN4O2/c35-29-16-14-28(15-17-29)33(40)36-24-30-18-23-39(34(41)32(37-30)19-22-38-20-8-3-9-21-38)25-31(26-10-4-1-5-11-26)27-12-6-2-7-13-27/h1-2,4-7,10-17,30-32,37H,3,8-9,18-25H2,(H,36,40)/t30-,32-/m0/s1
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n/an/a<10n/an/an/an/a7.437



Mimetica PTY LTD

US Patent


Assay Description
Assessments of compound binding to human MC5R (hMC5R)) by displacement of an 125I-labeled NDP-MSH receptor ligand peptide were performed essentially ...

US Patent US9340517 (2016)


BindingDB Entry DOI: 10.7270/Q2PV6J8X
More data for this
Ligand-Target Pair
Melanocortin receptor 5


(Homo sapiens (Human))		BDBM231794
PNG
(US9340517, 181)
Show SMILES NC(=N)NCCC[C@@H]1N[C@H](CNC(=O)c2ccc3cc(Br)ccc3c2)CCN(CC(c2ccccc2)c2ccccc2)C1=O
Show InChI InChI=1S/C35H39BrN6O2/c36-29-16-15-26-20-28(14-13-27(26)21-29)33(43)40-22-30-17-19-42(34(44)32(41-30)12-7-18-39-35(37)38)23-31(24-8-3-1-4-9-24)25-10-5-2-6-11-25/h1-6,8-11,13-16,20-21,30-32,41H,7,12,17-19,22-23H2,(H,40,43)(H4,37,38,39)/t30-,32-/m0/s1
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Mimetica PTY LTD

US Patent


Assay Description
Assessments of compound binding to human MC5R (hMC5R)) by displacement of an 125I-labeled NDP-MSH receptor ligand peptide were performed essentially ...

US Patent US9340517 (2016)


BindingDB Entry DOI: 10.7270/Q2PV6J8X
More data for this
Ligand-Target Pair
Melanocortin receptor 5


(Homo sapiens (Human))		BDBM231823
PNG
(US9340517, 210)
Show SMILES NC(=N)NCCC[C@@H]1N[C@H](CNC(=O)\C=C\c2ccc(Br)cc2)CCN(CC(c2ccccc2)c2ccccc2)C1=O
Show InChI InChI=1S/C33H39BrN6O2/c34-27-16-13-24(14-17-27)15-18-31(41)38-22-28-19-21-40(32(42)30(39-28)12-7-20-37-33(35)36)23-29(25-8-3-1-4-9-25)26-10-5-2-6-11-26/h1-6,8-11,13-18,28-30,39H,7,12,19-23H2,(H,38,41)(H4,35,36,37)/b18-15+/t28-,30-/m0/s1
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US Patent


Assay Description
Assessments of compound binding to human MC5R (hMC5R)) by displacement of an 125I-labeled NDP-MSH receptor ligand peptide were performed essentially ...

US Patent US9340517 (2016)


BindingDB Entry DOI: 10.7270/Q2PV6J8X
More data for this
Ligand-Target Pair
Melanocortin receptor 5


(Homo sapiens (Human))		BDBM230658
PNG
(US9340517, 33)
Show SMILES Clc1ccc(\C=C\C(=O)NC[C@H]2CCN(CC(c3ccccc3)c3ccccc3)C(=O)[C@@H](CCN3CCCCC3)N2)cc1
Show InChI InChI=1S/C36H43ClN4O2/c37-31-17-14-28(15-18-31)16-19-35(42)38-26-32-20-25-41(36(43)34(39-32)21-24-40-22-8-3-9-23-40)27-33(29-10-4-1-5-11-29)30-12-6-2-7-13-30/h1-2,4-7,10-19,32-34,39H,3,8-9,20-27H2,(H,38,42)/b19-16+/t32-,34-/m1/s1
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US Patent


Assay Description
Assessments of compound binding to human MC5R (hMC5R)) by displacement of an 125I-labeled NDP-MSH receptor ligand peptide were performed essentially ...

US Patent US9340517 (2016)


BindingDB Entry DOI: 10.7270/Q2PV6J8X
More data for this
Ligand-Target Pair
Melanocortin receptor 5


(Homo sapiens (Human))		BDBM231712
PNG
(US9340517, 67)
Show SMILES CNC(=N)NCCC[C@@H]1N[C@H](CNC(=O)c2ccc3ccccc3c2)CCN(CC(c2ccccc2)c2ccccc2)C1=O
Show InChI InChI=1S/C36H42N6O2/c1-38-36(37)39-21-10-17-33-35(44)42(25-32(27-12-4-2-5-13-27)28-14-6-3-7-15-28)22-20-31(41-33)24-40-34(43)30-19-18-26-11-8-9-16-29(26)23-30/h2-9,11-16,18-19,23,31-33,41H,10,17,20-22,24-25H2,1H3,(H,40,43)(H3,37,38,39)/t31-,33-/m0/s1
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US Patent


Assay Description
Assessments of compound binding to human MC5R (hMC5R)) by displacement of an 125I-labeled NDP-MSH receptor ligand peptide were performed essentially ...

US Patent US9340517 (2016)


BindingDB Entry DOI: 10.7270/Q2PV6J8X
More data for this
Ligand-Target Pair
Melanocortin receptor 5


(Homo sapiens (Human))		BDBM232162
PNG
(US9340517, 550)
Show SMILES CC[C@@H](CN1CC[C@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@H](CCN2CCCCC2)C1=O)c1ccsc1
Show InChI InChI=1S/C32H41ClN4O2S/c1-2-23(27-12-17-40-22-27)21-37-16-10-29(35-30(32(37)39)11-15-36-13-4-3-5-14-36)20-34-31(38)26-7-6-25-19-28(33)9-8-24(25)18-26/h6-9,12,17-19,22-23,29-30,35H,2-5,10-11,13-16,20-21H2,1H3,(H,34,38)/t23-,29+,30+/m0/s1
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US Patent


Assay Description
Assessments of compound binding to human MC5R (hMC5R)) by displacement of an 125I-labeled NDP-MSH receptor ligand peptide were performed essentially ...

US Patent US9340517 (2016)


BindingDB Entry DOI: 10.7270/Q2PV6J8X
More data for this
Ligand-Target Pair
Melanocortin receptor 5


(Homo sapiens (Human))		BDBM232177
PNG
(US9340517, 565 | US9340517, 580)
Show SMILES CC[C@@H](CN1CC[C@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@H](CCN2CCCCC2)C1=O)c1ccccc1
Show InChI InChI=1S/C34H43ClN4O2/c1-2-25(26-9-5-3-6-10-26)24-39-20-15-31(37-32(34(39)41)16-19-38-17-7-4-8-18-38)23-36-33(40)29-12-11-28-22-30(35)14-13-27(28)21-29/h3,5-6,9-14,21-22,25,31-32,37H,2,4,7-8,15-20,23-24H2,1H3,(H,36,40)/t25-,31+,32+/m0/s1
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US Patent


Assay Description
Assessments of compound binding to human MC5R (hMC5R)) by displacement of an 125I-labeled NDP-MSH receptor ligand peptide were performed essentially ...

US Patent US9340517 (2016)


BindingDB Entry DOI: 10.7270/Q2PV6J8X
More data for this
Ligand-Target Pair
Melanocortin receptor 5


(Homo sapiens (Human))		BDBM232179
PNG
(US9340517, 567)
Show SMILES Clc1ccc(C(=O)NC[C@H]2CCN(Cc3cc(Cl)cc(Cl)c3)C(=O)[C@@H](CCN3CCCCC3)N2)c(Cl)c1
Show InChI InChI=1S/C27H32Cl4N4O2/c28-19-4-5-23(24(31)15-19)26(36)32-16-22-6-11-35(17-18-12-20(29)14-21(30)13-18)27(37)25(33-22)7-10-34-8-2-1-3-9-34/h4-5,12-15,22,25,33H,1-3,6-11,16-17H2,(H,32,36)/t22-,25-/m1/s1
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US Patent


Assay Description
Assessments of compound binding to human MC5R (hMC5R)) by displacement of an 125I-labeled NDP-MSH receptor ligand peptide were performed essentially ...

US Patent US9340517 (2016)


BindingDB Entry DOI: 10.7270/Q2PV6J8X
More data for this
Ligand-Target Pair
Melanocortin receptor 5


(Homo sapiens (Human))		BDBM232037
PNG
(US9340517, 425 | US9340517, 569 | US9340517, 579 |...)
Show SMILES CC[C@H](CN1CC[C@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@H](CCN2CCCCC2)C1=O)c1ccccc1
Show InChI InChI=1S/C34H43ClN4O2/c1-2-25(26-9-5-3-6-10-26)24-39-20-15-31(37-32(34(39)41)16-19-38-17-7-4-8-18-38)23-36-33(40)29-12-11-28-22-30(35)14-13-27(28)21-29/h3,5-6,9-14,21-22,25,31-32,37H,2,4,7-8,15-20,23-24H2,1H3,(H,36,40)/t25-,31-,32-/m1/s1
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US Patent


Assay Description
Assessments of compound binding to human MC5R (hMC5R)) by displacement of an 125I-labeled NDP-MSH receptor ligand peptide were performed essentially ...

US Patent US9340517 (2016)


BindingDB Entry DOI: 10.7270/Q2PV6J8X
More data for this
Ligand-Target Pair
Melanocortin receptor 5


(Homo sapiens (Human))		BDBM232183
PNG
(US9340517, 571)
Show SMILES FC(F)(F)c1ccc(\C=C\C(=O)NC[C@H]2CCN(Cc3cc(Cl)cc(Cl)c3)C(=O)[C@@H](CCN3CCCCC3)N2)cc1
Show InChI InChI=1S/C30H35Cl2F3N4O2/c31-24-16-22(17-25(32)18-24)20-39-15-10-26(37-27(29(39)41)11-14-38-12-2-1-3-13-38)19-36-28(40)9-6-21-4-7-23(8-5-21)30(33,34)35/h4-9,16-18,26-27,37H,1-3,10-15,19-20H2,(H,36,40)/b9-6+/t26-,27-/m1/s1
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US Patent


Assay Description
Assessments of compound binding to human MC5R (hMC5R)) by displacement of an 125I-labeled NDP-MSH receptor ligand peptide were performed essentially ...

US Patent US9340517 (2016)


BindingDB Entry DOI: 10.7270/Q2PV6J8X
More data for this
Ligand-Target Pair
Melanocortin receptor 5


(Homo sapiens (Human))		BDBM232184
PNG
(US9340517, 572)
Show SMILES CC[C@H](CN1CC[C@H](CNC(=O)c2cc(sn2)-c2ccc(Cl)cc2)N[C@H](CCN2CCCCC2)C1=O)c1ccccc1
Show InChI InChI=1S/C33H42ClN5O2S/c1-2-24(25-9-5-3-6-10-25)23-39-20-15-28(36-29(33(39)41)16-19-38-17-7-4-8-18-38)22-35-32(40)30-21-31(42-37-30)26-11-13-27(34)14-12-26/h3,5-6,9-14,21,24,28-29,36H,2,4,7-8,15-20,22-23H2,1H3,(H,35,40)/t24-,28-,29-/m1/s1
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US Patent


Assay Description
Assessments of compound binding to human MC5R (hMC5R)) by displacement of an 125I-labeled NDP-MSH receptor ligand peptide were performed essentially ...

US Patent US9340517 (2016)


BindingDB Entry DOI: 10.7270/Q2PV6J8X
More data for this
Ligand-Target Pair
Melanocortin receptor 5


(Homo sapiens (Human))		BDBM232185
PNG
(US9340517, 573)
Show SMILES CC[C@H](CN1CC[C@H](CNC(=O)c2ccc(Cl)cc2Cl)N[C@H](CCN2CCCCC2)C1=O)c1ccccc1
Show InChI InChI=1S/C30H40Cl2N4O2/c1-2-22(23-9-5-3-6-10-23)21-36-18-13-25(20-33-29(37)26-12-11-24(31)19-27(26)32)34-28(30(36)38)14-17-35-15-7-4-8-16-35/h3,5-6,9-12,19,22,25,28,34H,2,4,7-8,13-18,20-21H2,1H3,(H,33,37)/t22-,25-,28-/m1/s1
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US Patent


Assay Description
Assessments of compound binding to human MC5R (hMC5R)) by displacement of an 125I-labeled NDP-MSH receptor ligand peptide were performed essentially ...

US Patent US9340517 (2016)


BindingDB Entry DOI: 10.7270/Q2PV6J8X
More data for this
Ligand-Target Pair
Melanocortin receptor 5


(Homo sapiens (Human))		BDBM232190
PNG
(US9340517, 578)
Show SMILES CC[C@H](CN1CC[C@H](CNC(=O)\C=C\c2ccc(OC(F)(F)F)c(F)c2)N[C@H](CCN2CCCCC2)C1=O)c1ccccc1
Show InChI InChI=1S/C33H42F4N4O3/c1-2-25(26-9-5-3-6-10-26)23-41-20-15-27(39-29(32(41)43)16-19-40-17-7-4-8-18-40)22-38-31(42)14-12-24-11-13-30(28(34)21-24)44-33(35,36)37/h3,5-6,9-14,21,25,27,29,39H,2,4,7-8,15-20,22-23H2,1H3,(H,38,42)/b14-12+/t25-,27-,29-/m1/s1
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US Patent


Assay Description
Assessments of compound binding to human MC5R (hMC5R)) by displacement of an 125I-labeled NDP-MSH receptor ligand peptide were performed essentially ...

US Patent US9340517 (2016)


BindingDB Entry DOI: 10.7270/Q2PV6J8X
More data for this
Ligand-Target Pair
Melanocortin receptor 5


(Homo sapiens (Human))		BDBM232037
PNG
(US9340517, 425 | US9340517, 569 | US9340517, 579 |...)
Show SMILES CC[C@H](CN1CC[C@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@H](CCN2CCCCC2)C1=O)c1ccccc1
Show InChI InChI=1S/C34H43ClN4O2/c1-2-25(26-9-5-3-6-10-26)24-39-20-15-31(37-32(34(39)41)16-19-38-17-7-4-8-18-38)23-36-33(40)29-12-11-28-22-30(35)14-13-27(28)21-29/h3,5-6,9-14,21-22,25,31-32,37H,2,4,7-8,15-20,23-24H2,1H3,(H,36,40)/t25-,31-,32-/m1/s1
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US Patent


Assay Description
Assessments of compound binding to human MC5R (hMC5R)) by displacement of an 125I-labeled NDP-MSH receptor ligand peptide were performed essentially ...

US Patent US9340517 (2016)


BindingDB Entry DOI: 10.7270/Q2PV6J8X
More data for this
Ligand-Target Pair
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