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Compile Data Set for Download or QSAR

Found 3269 hits with Last Name = 'liu' and Initial = 't'   
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
Beta-hexosaminidase subunit beta (Hex B)


(Homo sapiens (Human))
BDBM36548
PNG
(N-[1-(7-{bis[(4-methoxyphenyl)methyl]amino}heptyl)...)
Show SMILES COc1ccc(CN(CCCCCCCN2CC(NC(C)=O)C(O)C(O)C2CO)Cc2ccc(OC)cc2)cc1
Show InChI InChI=1S/C31H47N3O6/c1-23(36)32-28-21-34(29(22-35)31(38)30(28)37)18-8-6-4-5-7-17-33(19-24-9-13-26(39-2)14-10-24)20-25-11-15-27(40-3)16-12-25/h9-16,28-31,35,37-38H,4-8,17-22H2,1-3H3,(H,32,36)
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0.690 -53.2n/an/an/an/an/a4.2530



Academia Sinica



Assay Description
Enzyme inhibition activity assay using 4-methylumbelliferyl N-acetylglucosamine (MUG) as substrate.


ACS Chem Biol 5: 489-97 (2010)


Article DOI: 10.1021/cb100011u
BindingDB Entry DOI: 10.7270/Q2JQ0ZCB
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit beta (Hex B)


(Homo sapiens (Human))
BDBM36547
PNG
(N-[4,5-dihydroxy-6-(hydroxymethyl)-1-(7-{[(4-metho...)
Show SMILES COc1ccc(CNCCCCCCCN2CC(NC(C)=O)C(O)C(O)C2CO)cc1
Show InChI InChI=1S/C23H39N3O5/c1-17(28)25-20-15-26(21(16-27)23(30)22(20)29)13-7-5-3-4-6-12-24-14-18-8-10-19(31-2)11-9-18/h8-11,20-24,27,29-30H,3-7,12-16H2,1-2H3,(H,25,28)
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1.20 -51.8n/an/an/an/an/a4.2530



Academia Sinica



Assay Description
Enzyme inhibition activity assay using 4-methylumbelliferyl N-acetylglucosamine (MUG) as substrate.


ACS Chem Biol 5: 489-97 (2010)


Article DOI: 10.1021/cb100011u
BindingDB Entry DOI: 10.7270/Q2JQ0ZCB
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50215615
PNG
(1-((3R,6S)-6-(3-cyanophenyl)bicyclo[4.1.0]heptan-3...)
Show SMILES CC1CC[C@@H](CO)N1CCN([C@@H]1CC[C@@]2(CC2C1)c1cccc(c1)C#N)C(=O)Nc1cc(Cl)nc(Cl)c1
Show InChI InChI=1S/C28H33Cl2N5O2/c1-18-5-6-24(17-36)34(18)9-10-35(27(37)32-22-13-25(29)33-26(30)14-22)23-7-8-28(15-21(28)12-23)20-4-2-3-19(11-20)16-31/h2-4,11,13-14,18,21,23-24,36H,5-10,12,15,17H2,1H3,(H,32,33,37)/t18?,21?,23-,24+,28-/m1/s1
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1.20n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from MCHR1 expressed in CHO cells


Bioorg Med Chem 15: 5369-85 (2007)


Article DOI: 10.1016/j.bmc.2007.05.068
BindingDB Entry DOI: 10.7270/Q25T3K5V
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50215655
PNG
(1-((3R,6S)-6-(3-cyanophenyl)bicyclo[4.1.0]heptan-3...)
Show SMILES CC(C)N(CCO)CCN([C@@H]1CC[C@@]2(CC2C1)c1cccc(c1)C#N)C(=O)Nc1cc(Cl)nc(Cl)c1
Show InChI InChI=1S/C27H33Cl2N5O2/c1-18(2)33(10-11-35)8-9-34(26(36)31-22-14-24(28)32-25(29)15-22)23-6-7-27(16-21(27)13-23)20-5-3-4-19(12-20)17-30/h3-5,12,14-15,18,21,23,35H,6-11,13,16H2,1-2H3,(H,31,32,36)/t21?,23-,27-/m1/s1
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1.60n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from MCHR1 expressed in CHO cells


Bioorg Med Chem 15: 5369-85 (2007)


Article DOI: 10.1016/j.bmc.2007.05.068
BindingDB Entry DOI: 10.7270/Q25T3K5V
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50215583
PNG
(1-((3R,6S)-6-(3-cyanophenyl)bicyclo[4.1.0]heptan-3...)
Show SMILES CC(C)N(CCN([C@@H]1CC[C@@]2(CC2C1)c1cccc(c1)C#N)C(=O)Nc1cc(Cl)nc(Cl)c1)[C@@H](C)CO
Show InChI InChI=1S/C28H35Cl2N5O2/c1-18(2)34(19(3)17-36)9-10-35(27(37)32-23-13-25(29)33-26(30)14-23)24-7-8-28(15-22(28)12-24)21-6-4-5-20(11-21)16-31/h4-6,11,13-14,18-19,22,24,36H,7-10,12,15,17H2,1-3H3,(H,32,33,37)/t19-,22?,24+,28+/m0/s1
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1.60n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from MCHR1 expressed in CHO cells


Bioorg Med Chem 15: 5369-85 (2007)


Article DOI: 10.1016/j.bmc.2007.05.068
BindingDB Entry DOI: 10.7270/Q25T3K5V
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50215645
PNG
(1-((3R,6S)-6-(3-cyanophenyl)bicyclo[4.1.0]heptan-3...)
Show SMILES CC(C)NCCN([C@@H]1CC[C@@]2(CC2C1)c1cccc(c1)C#N)C(=O)Nc1cc(Cl)nc(Cl)c1
Show InChI InChI=1S/C25H29Cl2N5O/c1-16(2)29-8-9-32(24(33)30-20-12-22(26)31-23(27)13-20)21-6-7-25(14-19(25)11-21)18-5-3-4-17(10-18)15-28/h3-5,10,12-13,16,19,21,29H,6-9,11,14H2,1-2H3,(H,30,31,33)/t19?,21-,25-/m1/s1
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1.90n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from MCHR1 expressed in CHO cells


Bioorg Med Chem 15: 5369-85 (2007)


Article DOI: 10.1016/j.bmc.2007.05.068
BindingDB Entry DOI: 10.7270/Q25T3K5V
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50215607
PNG
(1-((3R,6S)-6-(3-cyanophenyl)bicyclo[4.1.0]heptan-3...)
Show SMILES CC(C)N(CCN([C@@H]1CC[C@@]2(CC2C1)c1cccc(c1)C#N)C(=O)Nc1cc(Cl)nc(Cl)c1)C(C)C
Show InChI InChI=1S/C28H35Cl2N5O/c1-18(2)34(19(3)4)10-11-35(27(36)32-23-14-25(29)33-26(30)15-23)24-8-9-28(16-22(28)13-24)21-7-5-6-20(12-21)17-31/h5-7,12,14-15,18-19,22,24H,8-11,13,16H2,1-4H3,(H,32,33,36)/t22?,24-,28-/m1/s1
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2n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from MCHR1 expressed in CHO cells


Bioorg Med Chem 15: 5369-85 (2007)


Article DOI: 10.1016/j.bmc.2007.05.068
BindingDB Entry DOI: 10.7270/Q25T3K5V
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9690
PNG
(SCH446211 (SCH6) Analog 23 | tert-butyl N-[(2S)-1-...)
Show SMILES CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)c1ccccc1
Show InChI InChI=1S/C37H53F3N6O8/c1-34(2,3)28(44-33(53)54-35(4,5)6)32(52)46-19-21-24(36(21,7)8)26(46)29(49)42-22(16-17-37(38,39)40)27(48)30(50)41-18-23(47)43-25(31(51)45(9)10)20-14-12-11-13-15-20/h11-15,21-22,24-26,28H,16-19H2,1-10H3,(H,41,50)(H,42,49)(H,43,47)(H,44,53)/t21-,22?,24-,25-,26-,28+/m0/s1
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2 -50.5n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit beta (Hex B)


(Homo sapiens (Human))
BDBM36546
PNG
(N-[1-(7-aminoheptyl)-4,5-dihydroxy-6-(hydroxymethy...)
Show SMILES CC(=O)NC1CN(CCCCCCCN)C(CO)C(O)C1O
Show InChI InChI=1S/C15H31N3O4/c1-11(20)17-12-9-18(8-6-4-2-3-5-7-16)13(10-19)15(22)14(12)21/h12-15,19,21-22H,2-10,16H2,1H3,(H,17,20)
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2.10 -50.4n/an/an/an/an/a4.2530



Academia Sinica



Assay Description
Enzyme inhibition activity assay using 4-methylumbelliferyl N-acetylglucosamine (MUG) as substrate.


ACS Chem Biol 5: 489-97 (2010)


Article DOI: 10.1021/cb100011u
BindingDB Entry DOI: 10.7270/Q2JQ0ZCB
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50215579
PNG
(1-((3R,6S)-6-(3-cyanophenyl)bicyclo[4.1.0]heptan-3...)
Show SMILES CC(C)N(CCN([C@@H]1CC[C@@]2(CC2C1)c1cccc(c1)C#N)C(=O)Nc1cccc(F)c1)C(C)C
Show InChI InChI=1S/C29H37FN4O/c1-20(2)33(21(3)4)13-14-34(28(35)32-26-10-6-9-25(30)17-26)27-11-12-29(18-24(29)16-27)23-8-5-7-22(15-23)19-31/h5-10,15,17,20-21,24,27H,11-14,16,18H2,1-4H3,(H,32,35)/t24?,27-,29-/m1/s1
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2.10n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from MCHR1 expressed in CHO cells


Bioorg Med Chem 15: 5369-85 (2007)


Article DOI: 10.1016/j.bmc.2007.05.068
BindingDB Entry DOI: 10.7270/Q25T3K5V
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50215575
PNG
(1-((3R,6S)-6-(3-(aminomethyl)phenyl)bicyclo[4.1.0]...)
Show SMILES CC(C)N(CCN([C@@H]1CC[C@@]2(CC2C1)c1cccc(CN)c1)C(=O)Nc1ccc(F)c(Cl)c1)C(C)C
Show InChI InChI=1S/C29H40ClFN4O/c1-19(2)34(20(3)4)12-13-35(28(36)33-24-8-9-27(31)26(30)16-24)25-10-11-29(17-23(29)15-25)22-7-5-6-21(14-22)18-32/h5-9,14,16,19-20,23,25H,10-13,15,17-18,32H2,1-4H3,(H,33,36)/t23?,25-,29-/m1/s1
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2.30n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from MCHR1 expressed in CHO cells


Bioorg Med Chem 15: 5369-85 (2007)


Article DOI: 10.1016/j.bmc.2007.05.068
BindingDB Entry DOI: 10.7270/Q25T3K5V
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50215607
PNG
(1-((3R,6S)-6-(3-cyanophenyl)bicyclo[4.1.0]heptan-3...)
Show SMILES CC(C)N(CCN([C@@H]1CC[C@@]2(CC2C1)c1cccc(c1)C#N)C(=O)Nc1cc(Cl)nc(Cl)c1)C(C)C
Show InChI InChI=1S/C28H35Cl2N5O/c1-18(2)34(19(3)4)10-11-35(27(36)32-23-14-25(29)33-26(30)15-23)24-8-9-28(16-22(28)13-24)21-7-5-6-20(12-21)17-31/h5-7,12,14-15,18-19,22,24H,8-11,13,16H2,1-4H3,(H,32,33,36)/t22?,24-,28-/m1/s1
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2.40n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from MCHR1 expressed in CHO cells


Bioorg Med Chem 15: 5369-85 (2007)


Article DOI: 10.1016/j.bmc.2007.05.068
BindingDB Entry DOI: 10.7270/Q25T3K5V
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50215581
PNG
(1-((3R,6S)-6-(3-(aminomethyl)phenyl)bicyclo[4.1.0]...)
Show SMILES CS(=O)(=O)N1CCC(CN([C@@H]2CC[C@@]3(CC3C2)c2cccc(CN)c2)C(=O)Nc2cc(Cl)nc(Cl)c2)CC1
Show InChI InChI=1S/C27H35Cl2N5O3S/c1-38(36,37)33-9-6-18(7-10-33)17-34(26(35)31-22-13-24(28)32-25(29)14-22)23-5-8-27(15-21(27)12-23)20-4-2-3-19(11-20)16-30/h2-4,11,13-14,18,21,23H,5-10,12,15-17,30H2,1H3,(H,31,32,35)/t21?,23-,27-/m1/s1
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2.40n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from MCHR1 expressed in CHO cells


Bioorg Med Chem 15: 5369-85 (2007)


Article DOI: 10.1016/j.bmc.2007.05.068
BindingDB Entry DOI: 10.7270/Q25T3K5V
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50215629
PNG
(1-((3R,6S)-6-(3-cyanophenyl)bicyclo[4.1.0]heptan-3...)
Show SMILES CC(C)N(CCN([C@@H]1CC[C@@]2(CC2C1)c1cccc(c1)C#N)C(=O)Nc1cccc(c1)[N+]([O-])=O)C(C)C
Show InChI InChI=1S/C29H37N5O3/c1-20(2)32(21(3)4)13-14-33(28(35)31-25-9-6-10-27(17-25)34(36)37)26-11-12-29(18-24(29)16-26)23-8-5-7-22(15-23)19-30/h5-10,15,17,20-21,24,26H,11-14,16,18H2,1-4H3,(H,31,35)/t24?,26-,29-/m1/s1
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2.70n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from MCHR1 expressed in CHO cells


Bioorg Med Chem 15: 5369-85 (2007)


Article DOI: 10.1016/j.bmc.2007.05.068
BindingDB Entry DOI: 10.7270/Q25T3K5V
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50215578
PNG
(1-((3R,6S)-6-(3-cyanophenyl)bicyclo[4.1.0]heptan-3...)
Show SMILES CC(C)N(CCN([C@@H]1CC[C@@]2(CC2C1)c1cccc(c1)C#N)C(=O)Nc1ccc(F)c(F)c1)C(C)C
Show InChI InChI=1S/C29H36F2N4O/c1-19(2)34(20(3)4)12-13-35(28(36)33-24-8-9-26(30)27(31)16-24)25-10-11-29(17-23(29)15-25)22-7-5-6-21(14-22)18-32/h5-9,14,16,19-20,23,25H,10-13,15,17H2,1-4H3,(H,33,36)/t23?,25-,29-/m1/s1
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2.80n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from MCHR1 expressed in CHO cells


Bioorg Med Chem 15: 5369-85 (2007)


Article DOI: 10.1016/j.bmc.2007.05.068
BindingDB Entry DOI: 10.7270/Q25T3K5V
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50215613
PNG
(3-(2,6-dichloropyridin-4-yl)-1-((3R,6S)-6-(3-((dim...)
Show SMILES CN(C)Cc1cccc(c1)[C@@]12CC1C[C@@H](CC2)N(CC1CCN(CC1)S(C)(=O)=O)C(=O)Nc1cc(Cl)nc(Cl)c1
Show InChI InChI=1S/C29H39Cl2N5O3S/c1-34(2)18-21-5-4-6-22(13-21)29-10-7-25(14-23(29)17-29)36(19-20-8-11-35(12-9-20)40(3,38)39)28(37)32-24-15-26(30)33-27(31)16-24/h4-6,13,15-16,20,23,25H,7-12,14,17-19H2,1-3H3,(H,32,33,37)/t23?,25-,29-/m1/s1
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3.30n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from MCHR1 expressed in CHO cells


Bioorg Med Chem 15: 5369-85 (2007)


Article DOI: 10.1016/j.bmc.2007.05.068
BindingDB Entry DOI: 10.7270/Q25T3K5V
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9691
PNG
(SCH446211 (SCH6) | TERT-BUTYL [(1S)-1-({(1R,2S,5S)...)
Show SMILES CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@H](CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)c1ccccc1
Show InChI InChI=1S/C38H56N6O8/c1-36(2,3)30(42-35(51)52-37(4,5)6)34(50)44-20-23-26(38(23,7)8)28(44)31(47)40-24(18-21-16-17-21)29(46)32(48)39-19-25(45)41-27(33(49)43(9)10)22-14-12-11-13-15-22/h11-15,21,23-24,26-28,30H,16-20H2,1-10H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t23-,24-,26-,27-,28-,30+/m0/s1
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3.80 -48.9n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50215614
PNG
(3-(3-chloro-4-fluorophenyl)-1-(2-(diisopropylamino...)
Show SMILES CO\N=C\c1cccc(c1)[C@@]12CC1C[C@@H](CC2)N(CCN(C(C)C)C(C)C)C(=O)Nc1ccc(F)c(Cl)c1
Show InChI InChI=1S/C30H40ClFN4O2/c1-20(2)35(21(3)4)13-14-36(29(37)34-25-9-10-28(32)27(31)17-25)26-11-12-30(18-24(30)16-26)23-8-6-7-22(15-23)19-33-38-5/h6-10,15,17,19-21,24,26H,11-14,16,18H2,1-5H3,(H,34,37)/b33-19+/t24?,26-,30-/m1/s1
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4.10n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from MCHR1 expressed in CHO cells


Bioorg Med Chem 15: 5369-85 (2007)


Article DOI: 10.1016/j.bmc.2007.05.068
BindingDB Entry DOI: 10.7270/Q25T3K5V
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50210141
PNG
(CHEMBL388195 | methyl (3S,6S,9S)-9-acetamido-6-[5-...)
Show SMILES COC(=O)[C@@H]1Cc2cccc(C[C@H](NC(C)=O)C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)N1)c2
Show InChI InChI=1S/C23H32N4O7/c1-14(28)24-18-12-15-7-6-8-16(11-15)13-19(23(32)34-2)26-21(30)17(25-22(18)31)9-4-3-5-10-20(29)27-33/h6-8,11,17-19,33H,3-5,9-10,12-13H2,1-2H3,(H,24,28)(H,25,31)(H,26,30)(H,27,29)/t17-,18-,19-/m0/s1
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4.15n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1


J Med Chem 50: 2003-6 (2007)


Article DOI: 10.1021/jm061082q
BindingDB Entry DOI: 10.7270/Q26M36H1
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50215596
PNG
(3-(3-chloro-4-fluorophenyl)-1-(4-(5-cyanothiophen-...)
Show SMILES Fc1ccc(NC(=O)N(CCN2CCCC2)C2CCC(=CC2)c2ccc(s2)C#N)cc1Cl
Show InChI InChI=1S/C24H26ClFN4OS/c25-21-15-18(5-9-22(21)26)28-24(31)30(14-13-29-11-1-2-12-29)19-6-3-17(4-7-19)23-10-8-20(16-27)32-23/h3,5,8-10,15,19H,1-2,4,6-7,11-14H2,(H,28,31)
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4.20n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from MCHR1 expressed in CHO cells


Bioorg Med Chem 15: 5369-85 (2007)


Article DOI: 10.1016/j.bmc.2007.05.068
BindingDB Entry DOI: 10.7270/Q25T3K5V
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50215640
PNG
(1-((3R,6S)-6-(3-cyanophenyl)bicyclo[4.1.0]heptan-3...)
Show SMILES FCCNCCN([C@@H]1CC[C@@]2(CC2C1)c1cccc(c1)C#N)C(=O)Nc1cc(Cl)nc(Cl)c1
Show InChI InChI=1S/C24H26Cl2FN5O/c25-21-12-19(13-22(26)31-21)30-23(33)32(9-8-29-7-6-27)20-4-5-24(14-18(24)11-20)17-3-1-2-16(10-17)15-28/h1-3,10,12-13,18,20,29H,4-9,11,14H2,(H,30,31,33)/t18?,20-,24-/m1/s1
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4.40n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from MCHR1 expressed in CHO cells


Bioorg Med Chem 15: 5369-85 (2007)


Article DOI: 10.1016/j.bmc.2007.05.068
BindingDB Entry DOI: 10.7270/Q25T3K5V
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50215650
PNG
(1-((3R,6S)-6-(3-cyanophenyl)bicyclo[4.1.0]heptan-3...)
Show SMILES CC(C)N(CCN([C@@H]1CC[C@@]2(CC2C1)c1cccc(c1)C#N)C(=O)Nc1cc(F)cc(F)c1)C(C)C
Show InChI InChI=1S/C29H36F2N4O/c1-19(2)34(20(3)4)10-11-35(28(36)33-26-15-24(30)14-25(31)16-26)27-8-9-29(17-23(29)13-27)22-7-5-6-21(12-22)18-32/h5-7,12,14-16,19-20,23,27H,8-11,13,17H2,1-4H3,(H,33,36)/t23?,27-,29-/m1/s1
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4.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from MCHR1 expressed in CHO cells


Bioorg Med Chem 15: 5369-85 (2007)


Article DOI: 10.1016/j.bmc.2007.05.068
BindingDB Entry DOI: 10.7270/Q25T3K5V
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50215611
PNG
(3-(3-chloro-4-fluorophenyl)-1-((3R,6S)-6-(3-cyanop...)
Show SMILES CC(C)N(CCN([C@@H]1CC[C@@]2(CC2C1)c1cccc(c1)C#N)C(=O)Nc1ccc(F)c(Cl)c1)C(C)C
Show InChI InChI=1S/C29H36ClFN4O/c1-19(2)34(20(3)4)12-13-35(28(36)33-24-8-9-27(31)26(30)16-24)25-10-11-29(17-23(29)15-25)22-7-5-6-21(14-22)18-32/h5-9,14,16,19-20,23,25H,10-13,15,17H2,1-4H3,(H,33,36)/t23?,25-,29-/m1/s1
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5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from MCHR1 expressed in CHO cells


Bioorg Med Chem 15: 5369-85 (2007)


Article DOI: 10.1016/j.bmc.2007.05.068
BindingDB Entry DOI: 10.7270/Q25T3K5V
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50215634
PNG
(3-(3-chloro-4-fluorophenyl)-1-((3R,6S)-6-(3-cyanop...)
Show SMILES CC(C)N(CCN([C@@H]1CC[C@@]2(CC2C1)c1cccc(c1)C#N)C(=O)Nc1ccc(F)c(Cl)c1)[C@@H](C)CO
Show InChI InChI=1S/C29H36ClFN4O2/c1-19(2)34(20(3)18-36)11-12-35(28(37)33-24-7-8-27(31)26(30)15-24)25-9-10-29(16-23(29)14-25)22-6-4-5-21(13-22)17-32/h4-8,13,15,19-20,23,25,36H,9-12,14,16,18H2,1-3H3,(H,33,37)/t20-,23?,25+,29+/m0/s1
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5.20n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from MCHR1 expressed in CHO cells


Bioorg Med Chem 15: 5369-85 (2007)


Article DOI: 10.1016/j.bmc.2007.05.068
BindingDB Entry DOI: 10.7270/Q25T3K5V
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50210141
PNG
(CHEMBL388195 | methyl (3S,6S,9S)-9-acetamido-6-[5-...)
Show SMILES COC(=O)[C@@H]1Cc2cccc(C[C@H](NC(C)=O)C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)N1)c2
Show InChI InChI=1S/C23H32N4O7/c1-14(28)24-18-12-15-7-6-8-16(11-15)13-19(23(32)34-2)26-21(30)17(25-22(18)31)9-4-3-5-10-20(29)27-33/h6-8,11,17-19,33H,3-5,9-10,12-13H2,1-2H3,(H,24,28)(H,25,31)(H,26,30)(H,27,29)/t17-,18-,19-/m0/s1
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5.32n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of human HDAC8


J Med Chem 50: 2003-6 (2007)


Article DOI: 10.1021/jm061082q
BindingDB Entry DOI: 10.7270/Q26M36H1
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50215610
PNG
(1-((3R,6S)-6-(3-cyanophenyl)bicyclo[4.1.0]heptan-3...)
Show SMILES CS(=O)(=O)N1CCC(CN([C@@H]2CC[C@@]3(CC3C2)c2cccc(c2)C#N)C(=O)Nc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C28H32F2N4O3S/c1-38(36,37)33-11-8-19(9-12-33)18-34(27(35)32-23-5-6-25(29)26(30)15-23)24-7-10-28(16-22(28)14-24)21-4-2-3-20(13-21)17-31/h2-6,13,15,19,22,24H,7-12,14,16,18H2,1H3,(H,32,35)/t22?,24-,28-/m1/s1
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5.40n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from MCHR1 expressed in CHO cells


Bioorg Med Chem 15: 5369-85 (2007)


Article DOI: 10.1016/j.bmc.2007.05.068
BindingDB Entry DOI: 10.7270/Q25T3K5V
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50215591
PNG
(3-(3-bromophenyl)-1-((3R,6S)-6-(3-cyanophenyl)bicy...)
Show SMILES CC(C)N(CCN([C@@H]1CC[C@@]2(CC2C1)c1cccc(c1)C#N)C(=O)Nc1cccc(Br)c1)C(C)C
Show InChI InChI=1S/C29H37BrN4O/c1-20(2)33(21(3)4)13-14-34(28(35)32-26-10-6-9-25(30)17-26)27-11-12-29(18-24(29)16-27)23-8-5-7-22(15-23)19-31/h5-10,15,17,20-21,24,27H,11-14,16,18H2,1-4H3,(H,32,35)/t24?,27-,29-/m1/s1
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5.70n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from MCHR1 expressed in CHO cells


Bioorg Med Chem 15: 5369-85 (2007)


Article DOI: 10.1016/j.bmc.2007.05.068
BindingDB Entry DOI: 10.7270/Q25T3K5V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50251114
PNG
(CHEMBL4076860)
Show SMILES CC[C@@H]1CN(CCN1)C(=O)c1nc(Nc2cc([nH]n2)C2CC2)c2cc(Cl)ccc2n1
Show InChI InChI=1S/C21H24ClN7O/c1-2-14-11-29(8-7-23-14)21(30)20-24-16-6-5-13(22)9-15(16)19(26-20)25-18-10-17(27-28-18)12-3-4-12/h5-6,9-10,12,14,23H,2-4,7-8,11H2,1H3,(H2,24,25,26,27,28)/t14-/m1/s1
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6n/an/an/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human PAK4 kinase domain using coumarin and fluorescein-labeled ser/thr20 peptide as substrate preincubated for 15 mins followed by ATP...


J Med Chem 61: 265-285 (2018)

More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50215609
PNG
(3-(3-chlorophenyl)-1-((3R,6S)-6-(3-cyanophenyl)bic...)
Show SMILES CC(C)N(CCN([C@@H]1CC[C@@]2(CC2C1)c1cccc(c1)C#N)C(=O)Nc1cccc(Cl)c1)C(C)C
Show InChI InChI=1S/C29H37ClN4O/c1-20(2)33(21(3)4)13-14-34(28(35)32-26-10-6-9-25(30)17-26)27-11-12-29(18-24(29)16-27)23-8-5-7-22(15-23)19-31/h5-10,15,17,20-21,24,27H,11-14,16,18H2,1-4H3,(H,32,35)/t24?,27-,29-/m1/s1
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6n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from MCHR1 expressed in CHO cells


Bioorg Med Chem 15: 5369-85 (2007)


Article DOI: 10.1016/j.bmc.2007.05.068
BindingDB Entry DOI: 10.7270/Q25T3K5V
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50215605
PNG
(3-(3-chloro-4-fluorophenyl)-1-((3R,6S)-6-(3-cyanop...)
Show SMILES OC[C@@H]1CCCN1CCN([C@@H]1CC[C@@]2(CC2C1)c1cccc(c1)C#N)C(=O)Nc1ccc(F)c(Cl)c1
Show InChI InChI=1S/C28H32ClFN4O2/c29-25-15-22(6-7-26(25)30)32-27(36)34(12-11-33-10-2-5-24(33)18-35)23-8-9-28(16-21(28)14-23)20-4-1-3-19(13-20)17-31/h1,3-4,6-7,13,15,21,23-24,35H,2,5,8-12,14,16,18H2,(H,32,36)/t21?,23-,24+,28-/m1/s1
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7n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from MCHR1 expressed in CHO cells


Bioorg Med Chem 15: 5369-85 (2007)


Article DOI: 10.1016/j.bmc.2007.05.068
BindingDB Entry DOI: 10.7270/Q25T3K5V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50251178
PNG
(CHEMBL4081464)
Show SMILES C[C@@H]1CN(CCN1)C(=O)c1nc(Nc2cc([nH]n2)C2CC2)c2ccc(Cl)cc2n1
Show InChI InChI=1S/C20H22ClN7O/c1-11-10-28(7-6-22-11)20(29)19-23-16-8-13(21)4-5-14(16)18(25-19)24-17-9-15(26-27-17)12-2-3-12/h4-5,8-9,11-12,22H,2-3,6-7,10H2,1H3,(H2,23,24,25,26,27)/t11-/m1/s1
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7n/an/an/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human PAK4 kinase domain using coumarin and fluorescein-labeled ser/thr20 peptide as substrate preincubated for 15 mins followed by ATP...


J Med Chem 61: 265-285 (2018)

More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50215641
PNG
(3-(3-chloro-4-fluorophenyl)-1-((3R,6S)-6-(3-cyanop...)
Show SMILES CS(=O)(=O)N1CCC(CN([C@@H]2CC[C@@]3(CC3C2)c2cccc(c2)C#N)C(=O)Nc2ccc(F)c(Cl)c2)CC1
Show InChI InChI=1S/C28H32ClFN4O3S/c1-38(36,37)33-11-8-19(9-12-33)18-34(27(35)32-23-5-6-26(30)25(29)15-23)24-7-10-28(16-22(28)14-24)21-4-2-3-20(13-21)17-31/h2-6,13,15,19,22,24H,7-12,14,16,18H2,1H3,(H,32,35)/t22?,24-,28-/m1/s1
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7.20n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from MCHR1 expressed in CHO cells


Bioorg Med Chem 15: 5369-85 (2007)


Article DOI: 10.1016/j.bmc.2007.05.068
BindingDB Entry DOI: 10.7270/Q25T3K5V
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50215636
PNG
(3-(3-cyanophenyl)-1-((3R,6S)-6-(3-cyanophenyl)bicy...)
Show SMILES CC(C)N(CCN([C@@H]1CC[C@@]2(CC2C1)c1cccc(c1)C#N)C(=O)Nc1cccc(c1)C#N)C(C)C
Show InChI InChI=1S/C30H37N5O/c1-21(2)34(22(3)4)13-14-35(29(36)33-27-10-6-8-24(16-27)20-32)28-11-12-30(18-26(30)17-28)25-9-5-7-23(15-25)19-31/h5-10,15-16,21-22,26,28H,11-14,17-18H2,1-4H3,(H,33,36)/t26?,28-,30-/m1/s1
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7.60n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from MCHR1 expressed in CHO cells


Bioorg Med Chem 15: 5369-85 (2007)


Article DOI: 10.1016/j.bmc.2007.05.068
BindingDB Entry DOI: 10.7270/Q25T3K5V
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50215651
PNG
(1-((3R,6S)-6-(3-bromophenyl)bicyclo[4.1.0]heptan-3...)
Show SMILES CC(C)N(CCN([C@@H]1CC[C@@]2(CC2C1)c1cccc(Br)c1)C(=O)Nc1ccc(F)c(F)c1)C(C)C
Show InChI InChI=1S/C28H36BrF2N3O/c1-18(2)33(19(3)4)12-13-34(27(35)32-23-8-9-25(30)26(31)16-23)24-10-11-28(17-21(28)15-24)20-6-5-7-22(29)14-20/h5-9,14,16,18-19,21,24H,10-13,15,17H2,1-4H3,(H,32,35)/t21?,24-,28-/m1/s1
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7.80n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from MCHR1 expressed in CHO cells


Bioorg Med Chem 15: 5369-85 (2007)


Article DOI: 10.1016/j.bmc.2007.05.068
BindingDB Entry DOI: 10.7270/Q25T3K5V
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM12287
PNG
(SCH 491762 | tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[(...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C
Show InChI InChI=1S/C29H46N4O6/c1-28(2,3)39-27(38)32-21(17-12-7-6-8-13-17)26(37)33-15-18-20(29(18,4)5)22(33)25(36)31-19(23(34)24(30)35)14-16-10-9-11-16/h16-22H,6-15H2,1-5H3,(H2,30,35)(H,31,36)(H,32,38)/t18-,19?,20-,21-,22-/m0/s1
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8n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 6074-86 (2006)


Article DOI: 10.1021/jm060325b
BindingDB Entry DOI: 10.7270/Q2DF6PF6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50215593
PNG
(1-(4-(5-(aminomethyl)thiophen-2-yl)cyclohex-3-enyl...)
Show SMILES NCc1ccc(s1)C1=CCC(CC1)N(CCN1CCCC1)C(=O)Nc1ccc(F)c(Cl)c1
Show InChI InChI=1S/C24H30ClFN4OS/c25-21-15-18(5-9-22(21)26)28-24(31)30(14-13-29-11-1-2-12-29)19-6-3-17(4-7-19)23-10-8-20(16-27)32-23/h3,5,8-10,15,19H,1-2,4,6-7,11-14,16,27H2,(H,28,31)
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8.20n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from MCHR1 expressed in CHO cells


Bioorg Med Chem 15: 5369-85 (2007)


Article DOI: 10.1016/j.bmc.2007.05.068
BindingDB Entry DOI: 10.7270/Q25T3K5V
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50215637
PNG
(3-(3-chloro-4-fluorophenyl)-1-((3R,6S)-6-(3-cyanop...)
Show SMILES Fc1ccc(NC(=O)N(CC2CCN(CC2)C2CCOCC2)[C@@H]2CC[C@@]3(CC3C2)c2cccc(c2)C#N)cc1Cl
Show InChI InChI=1S/C32H38ClFN4O2/c33-29-18-26(4-5-30(29)34)36-31(39)38(21-22-7-12-37(13-8-22)27-9-14-40-15-10-27)28-6-11-32(19-25(32)17-28)24-3-1-2-23(16-24)20-35/h1-5,16,18,22,25,27-28H,6-15,17,19,21H2,(H,36,39)/t25?,28-,32-/m1/s1
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8.70n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from MCHR1 expressed in CHO cells


Bioorg Med Chem 15: 5369-85 (2007)


Article DOI: 10.1016/j.bmc.2007.05.068
BindingDB Entry DOI: 10.7270/Q25T3K5V
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50215624
PNG
(3-(3-chloro-4-fluorophenyl)-1-((3R,6S)-6-(3-cyanop...)
Show SMILES CC(C)N(CCO)CCN([C@@H]1CC[C@@]2(CC2C1)c1cccc(c1)C#N)C(=O)Nc1ccc(F)c(Cl)c1
Show InChI InChI=1S/C28H34ClFN4O2/c1-19(2)33(12-13-35)10-11-34(27(36)32-23-6-7-26(30)25(29)16-23)24-8-9-28(17-22(28)15-24)21-5-3-4-20(14-21)18-31/h3-7,14,16,19,22,24,35H,8-13,15,17H2,1-2H3,(H,32,36)/t22?,24-,28-/m1/s1
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8.70n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from MCHR1 expressed in CHO cells


Bioorg Med Chem 15: 5369-85 (2007)


Article DOI: 10.1016/j.bmc.2007.05.068
BindingDB Entry DOI: 10.7270/Q25T3K5V
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50215625
PNG
(3-(2,6-dichloropyridin-4-yl)-1-((3R,6S)-6-(3-(((S)...)
Show SMILES CS(=O)(=O)N1CCC(CN([C@@H]2CC[C@@]3(CC3C2)c2cccc(CN3CC[C@H](O)C3)c2)C(=O)Nc2cc(Cl)nc(Cl)c2)CC1
Show InChI InChI=1S/C31H41Cl2N5O4S/c1-43(41,42)37-11-6-21(7-12-37)19-38(30(40)34-25-15-28(32)35-29(33)16-25)26-5-9-31(17-24(31)14-26)23-4-2-3-22(13-23)18-36-10-8-27(39)20-36/h2-4,13,15-16,21,24,26-27,39H,5-12,14,17-20H2,1H3,(H,34,35,40)/t24?,26-,27+,31-/m1/s1
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8.90n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from MCHR1 expressed in CHO cells


Bioorg Med Chem 15: 5369-85 (2007)


Article DOI: 10.1016/j.bmc.2007.05.068
BindingDB Entry DOI: 10.7270/Q25T3K5V
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50164248
PNG
(3-(3-Chloro-4-fluoro-phenyl)-1-[(3R,6S)-6-(3-cyano...)
Show SMILES O[C@@H]1CCN(CCN([C@@H]2CC[C@@]3(CC3C2)c2cccc(c2)C#N)C(=O)Nc2ccc(F)c(Cl)c2)C1
Show InChI InChI=1S/C27H30ClFN4O2/c28-24-14-21(4-5-25(24)29)31-26(35)33(11-10-32-9-7-23(34)17-32)22-6-8-27(15-20(27)13-22)19-3-1-2-18(12-19)16-30/h1-5,12,14,20,22-23,34H,6-11,13,15,17H2,(H,31,35)/t20?,22-,23-,27-/m1/s1
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9n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from MCHR1 expressed in CHO cells


Bioorg Med Chem 15: 5369-85 (2007)


Article DOI: 10.1016/j.bmc.2007.05.068
BindingDB Entry DOI: 10.7270/Q25T3K5V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM50251098
PNG
(CHEMBL4097816)
Show SMILES C[C@@H]1CN(CCN1)C(=O)c1nc(Nc2cc([nH]n2)C2CC2)c2cc(Cl)ccc2n1
Show InChI InChI=1S/C20H22ClN7O/c1-11-10-28(7-6-22-11)20(29)19-23-15-5-4-13(21)8-14(15)18(25-19)24-17-9-16(26-27-17)12-2-3-12/h4-5,8-9,11-12,22H,2-3,6-7,10H2,1H3,(H2,23,24,25,26,27)/t11-/m1/s1
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9n/an/an/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human PAK4 kinase domain using coumarin and fluorescein-labeled ser/thr20 peptide as substrate preincubated for 15 mins followed by ATP...


J Med Chem 61: 265-285 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50215586
PNG
(3-(3-chloro-4-fluorophenyl)-1-((3R,6S)-6-(3-cyanop...)
Show SMILES CC(C)N(CCN([C@@H]1CC[C@@]2(CC2C1)c1cccc(c1)C#N)C(=O)Nc1ccc(F)c(Cl)c1)[C@H](C)CO
Show InChI InChI=1S/C29H36ClFN4O2/c1-19(2)34(20(3)18-36)11-12-35(28(37)33-24-7-8-27(31)26(30)15-24)25-9-10-29(16-23(29)14-25)22-6-4-5-21(13-22)17-32/h4-8,13,15,19-20,23,25,36H,9-12,14,16,18H2,1-3H3,(H,33,37)/t20-,23?,25-,29-/m1/s1
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9.40n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from MCHR1 expressed in CHO cells


Bioorg Med Chem 15: 5369-85 (2007)


Article DOI: 10.1016/j.bmc.2007.05.068
BindingDB Entry DOI: 10.7270/Q25T3K5V
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50215642
PNG
(1-((3R,6S)-6-(3-cyanophenyl)bicyclo[4.1.0]heptan-3...)
Show SMILES CS(=O)(=O)N1CCC(CN([C@@H]2CC[C@@]3(CC3C2)c2cccc(c2)C#N)C(=O)Nc2cccc(F)c2)CC1
Show InChI InChI=1S/C28H33FN4O3S/c1-37(35,36)32-12-9-20(10-13-32)19-33(27(34)31-25-7-3-6-24(29)16-25)26-8-11-28(17-23(28)15-26)22-5-2-4-21(14-22)18-30/h2-7,14,16,20,23,26H,8-13,15,17,19H2,1H3,(H,31,34)/t23?,26-,28-/m1/s1
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9.70n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from MCHR1 expressed in CHO cells


Bioorg Med Chem 15: 5369-85 (2007)


Article DOI: 10.1016/j.bmc.2007.05.068
BindingDB Entry DOI: 10.7270/Q25T3K5V
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50215597
PNG
(1-((3R,6S)-6-(3-(aminomethyl)phenyl)bicyclo[4.1.0]...)
Show SMILES CS(=O)(=O)N1CCC(CN([C@@H]2CC[C@@]3(CC3C2)c2cccc(CN)c2)C(=O)Nc2ccc(F)c(Cl)c2)CC1
Show InChI InChI=1S/C28H36ClFN4O3S/c1-38(36,37)33-11-8-19(9-12-33)18-34(27(35)32-23-5-6-26(30)25(29)15-23)24-7-10-28(16-22(28)14-24)21-4-2-3-20(13-21)17-31/h2-6,13,15,19,22,24H,7-12,14,16-18,31H2,1H3,(H,32,35)/t22?,24-,28-/m1/s1
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9.90n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from MCHR1 expressed in CHO cells


Bioorg Med Chem 15: 5369-85 (2007)


Article DOI: 10.1016/j.bmc.2007.05.068
BindingDB Entry DOI: 10.7270/Q25T3K5V
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9684
PNG
(2-methylpropyl N-[(2S)-1-[(3aR,4S,6aR)-4-({1-[({[(...)
Show SMILES CCCC(NC(=O)[C@@H]1[C@H]2CC(C)(C)O[C@H]2CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C38H58N6O9/c1-11-15-25(30(46)33(48)39-19-27(45)41-28(34(49)43(9)10)23-16-13-12-14-17-23)40-32(47)29-24-18-38(7,8)53-26(24)20-44(29)35(50)31(37(4,5)6)42-36(51)52-21-22(2)3/h12-14,16-17,22,24-26,28-29,31H,11,15,18-21H2,1-10H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t24-,25?,26-,28-,29-,31+/m0/s1
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10 -46.4n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9686
PNG
(2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-...)
Show SMILES CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C39H58N6O8/c1-8-15-27(33(47)35(49)40-20-28(46)42-30(36(50)44(6)7)24-16-11-9-12-17-24)41-34(48)32-29-26(39(29,4)5)21-45(32)37(51)31(25-18-13-10-14-19-25)43-38(52)53-22-23(2)3/h9,11-12,16-17,23,25-27,29-32H,8,10,13-15,18-22H2,1-7H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52)/t26-,27?,29-,30-,31-,32-/m0/s1
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10 -46.4n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))
BDBM9689
PNG
(SCH446211 (SCH6) Analog 22 | tert-butyl N-[(2S)-1-...)
Show SMILES CCCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
Show InChI InChI=1S/C38H58N6O8/c1-12-13-19-24(29(46)32(48)39-20-25(45)41-27(33(49)43(10)11)22-17-15-14-16-18-22)40-31(47)28-26-23(38(26,8)9)21-44(28)34(50)30(36(2,3)4)42-35(51)52-37(5,6)7/h14-18,23-24,26-28,30H,12-13,19-21H2,1-11H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t23-,24?,26-,27-,28-,30+/m0/s1
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10 -46.4n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay Description
Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...


J Med Chem 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50215604
PNG
(1-((3R,6S)-6-(3-cyanophenyl)bicyclo[4.1.0]heptan-3...)
Show SMILES CC(C)N(CCF)CCN([C@@H]1CC[C@@]2(CC2C1)c1cccc(c1)C#N)C(=O)Nc1cc(Cl)nc(Cl)c1
Show InChI InChI=1S/C27H32Cl2FN5O/c1-18(2)34(9-8-30)10-11-35(26(36)32-22-14-24(28)33-25(29)15-22)23-6-7-27(16-21(27)13-23)20-5-3-4-19(12-20)17-31/h3-5,12,14-15,18,21,23H,6-11,13,16H2,1-2H3,(H,32,33,36)/t21?,23-,27-/m1/s1
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10n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from MCHR1 expressed in CHO cells


Bioorg Med Chem 15: 5369-85 (2007)


Article DOI: 10.1016/j.bmc.2007.05.068
BindingDB Entry DOI: 10.7270/Q25T3K5V
More data for this
Ligand-Target Pair
PAK 1/CDC42


(Homo sapiens (Human))
BDBM50251103
PNG
(CHEMBL4084054)
Show SMILES Cn1cnc(Nc2nc(nc3ccc(Cl)cc23)N2CCC(N)CC2)c1
Show InChI InChI=1S/C17H20ClN7/c1-24-9-15(20-10-24)22-16-13-8-11(18)2-3-14(13)21-17(23-16)25-6-4-12(19)5-7-25/h2-3,8-10,12H,4-7,19H2,1H3,(H,21,22,23)
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>10n/an/an/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human PAK1 kinase domain using coumarin and fluorescein-labeled ser/thr19 peptide as substrate preincubated for 15 mins followed by ATP...


J Med Chem 61: 265-285 (2018)

More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50215649
PNG
(1-((3R,6S)-6-(3-cyanophenyl)bicyclo[4.1.0]heptan-3...)
Show SMILES CC(C)N(CCN([C@@H]1CC[C@@]2(CC2C1)c1cccc(c1)C#N)C(=O)Nc1ccc(F)cc1)C(C)C
Show InChI InChI=1S/C29H37FN4O/c1-20(2)33(21(3)4)14-15-34(28(35)32-26-10-8-25(30)9-11-26)27-12-13-29(18-24(29)17-27)23-7-5-6-22(16-23)19-31/h5-11,16,20-21,24,27H,12-15,17-18H2,1-4H3,(H,32,35)/t24?,27-,29-/m1/s1
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Article
PubMed
10.4n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from MCHR1 expressed in CHO cells


Bioorg Med Chem 15: 5369-85 (2007)


Article DOI: 10.1016/j.bmc.2007.05.068
BindingDB Entry DOI: 10.7270/Q25T3K5V
More data for this
Ligand-Target Pair
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