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Compile Data Set for Download or QSAR

Found 18098 hits with Last Name = 'lan' and Initial = 'r'   
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
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50264895
PNG
(5-fluoro-1-(4-(3-(piperidin-1-yl)propoxy)phenyl)-2...)
Show SMILES Fc1ccc2n(c(nc2c1)-c1ccccn1)-c1ccc(OCCCN2CCCCC2)cc1
Show InChI InChI=1S/C26H27FN4O/c27-20-8-13-25-24(19-20)29-26(23-7-2-3-14-28-23)31(25)21-9-11-22(12-10-21)32-18-6-17-30-15-4-1-5-16-30/h2-3,7-14,19H,1,4-6,15-18H2
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0.100n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human histamine H3 receptor expressed in HEK293 cells assessed as reversal of N-alpha-methylhistamine-induced inhibition of fo...


Bioorg Med Chem Lett 18: 5032-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.008
BindingDB Entry DOI: 10.7270/Q2CZ370Q
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50067497
PNG
((2S,4S,4aS,6R,8aR)-4-[4-(1,1-Dimethyl-heptyl)-2-hy...)
Show SMILES CCCCCCC(C)(C)c1ccc([C@H]2C[C@@H](O)C[C@H]3CC[C@@H](CO)C[C@H]23)c(O)c1
Show InChI InChI=1S/C26H42O3/c1-4-5-6-7-12-26(2,3)20-10-11-22(25(29)15-20)24-16-21(28)14-19-9-8-18(17-27)13-23(19)24/h10-11,15,18-19,21,23-24,27-29H,4-9,12-14,16-17H2,1-3H3/t18-,19-,21+,23+,24-/m1/s1
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0.110n/an/an/an/an/an/an/an/a



Saint Louis University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55,940 binding to Cannabinoid receptor 1 in rat brain membranes


J Med Chem 41: 4207-15 (1998)


Article DOI: 10.1021/jm970239z
BindingDB Entry DOI: 10.7270/Q2C24VK6
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50064340
PNG
((2R,3S)-N*4*-Hydroxy-2-isobutyl-N*1*-[(R)-2-(4-met...)
Show SMILES CNC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@H](C)C(=O)NO
Show InChI InChI=1S/C20H31N3O5/c1-12(2)10-16(13(3)18(24)23-27)19(25)22-17(20(26)21-4)11-14-6-8-15(28-5)9-7-14/h6-9,12-13,16-17,27H,10-11H2,1-5H3,(H,21,26)(H,22,25)(H,23,24)/t13-,16+,17+/m0/s1
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0.130n/an/an/an/an/an/an/an/a



The DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of MMP-9 (Matrix metalloproteinase-9)


J Med Chem 41: 1745-8 (1998)


Article DOI: 10.1021/jm970849z
BindingDB Entry DOI: 10.7270/Q2GB235N
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Cavia porcellus)
BDBM50062051
PNG
(1-Dimethylcarbamoyl-6-(4-fluoro-phenyl)-3-[4-(2-me...)
Show SMILES COC(=O)c1cc(cc2n(cc(C(=O)c3ccc(Cn4c(C)nc5cnccc45)cc3)c12)C(=O)N(C)C)-c1ccc(F)cc1
Show InChI InChI=1S/C34H28FN5O4/c1-20-37-28-17-36-14-13-29(28)39(20)18-21-5-7-23(8-6-21)32(41)27-19-40(34(43)38(2)3)30-16-24(22-9-11-25(35)12-10-22)15-26(31(27)30)33(42)44-4/h5-17,19H,18H2,1-4H3
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0.150n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding potency against Platelet activating factor (PAF) receptor using [3H]-C18-PAF as radioligand on rabbit platelet membranes


J Med Chem 41: 74-95 (1998)


Article DOI: 10.1021/jm970389+
BindingDB Entry DOI: 10.7270/Q2MC8Z4D
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328970
PNG
(CHEMBL1270066 | N-((3S,6S)-6-(((R)-1-(3,5-bis(trif...)
Show SMILES C[C@@H](OC[C@]1(CC[C@@H](CN1)NC(C)=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C24H26F6N2O2/c1-15(17-10-19(23(25,26)27)12-20(11-17)24(28,29)30)34-14-22(18-6-4-3-5-7-18)9-8-21(13-31-22)32-16(2)33/h3-7,10-12,15,21,31H,8-9,13-14H2,1-2H3,(H,32,33)/t15-,21+,22-/m1/s1
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0.150n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50325449
PNG
(1-(2-(piperidin-1-yl)ethyl)-3-(1-(1-(pyridin-4-ylm...)
Show SMILES O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(CC1)n1c2ccccc2n(CCN2CCCCC2)c1=O
Show InChI InChI=1S/C31H42N6O2/c38-30(26-10-18-34(19-11-26)24-25-8-14-32-15-9-25)35-20-12-27(13-21-35)37-29-7-3-2-6-28(29)36(31(37)39)23-22-33-16-4-1-5-17-33/h2-3,6-9,14-15,26-27H,1,4-5,10-13,16-24H2
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0.150n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 20: 5004-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.052
BindingDB Entry DOI: 10.7270/Q2N016QS
More data for this
Ligand-Target Pair
Nuclear receptor corepressor 1


(Homo sapiens (Human))
BDBM50354086
PNG
(FK-228 | Istodax | ROMIDEPSIN)
Show SMILES C\C=C1/NC(=O)[C@@H](CS)NC(=O)[C@H](CC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\CCS)C(C)C
Show InChI InChI=1S/C25H39N3O6S2/c1-6-19-23(31)28-21(15(4)5)25(33)34-17(9-7-8-10-35)11-16(29)12-18(14(2)3)22(30)27-20(13-36)24(32)26-19/h6-7,9,14-15,17-18,20-21,35-36H,8,10-13H2,1-5H3,(H,26,32)(H,27,30)(H,28,31)/b9-7+,19-6-/t17-,18-,20-,21+/m1/s1
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0.150n/an/an/an/an/an/an/an/a



Technical University of Denmark

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human HDAC3/NcoR1 enzyme using flurogenic Ac-LeuGlyLys (Ac)-AMC as substrate after 15 to 30 mins


J Med Chem 56: 6512-20 (2013)


Article DOI: 10.1021/jm4008449
BindingDB Entry DOI: 10.7270/Q27S7Q6R
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328981
PNG
((3R,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)...)
Show SMILES C[C@@H](OC[C@]1(CC[C@H](CN1)C(N)=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H24F6N2O2/c1-14(16-9-18(22(24,25)26)11-19(10-16)23(27,28)29)33-13-21(17-5-3-2-4-6-17)8-7-15(12-31-21)20(30)32/h2-6,9-11,14-15,31H,7-8,12-13H2,1H3,(H2,30,32)/t14-,15-,21-/m1/s1
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0.190n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Cavia porcellus)
BDBM50062066
PNG
(3-[4-(2-Methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-b...)
Show SMILES COC(=O)c1cccc2n(cc(C(=O)c3ccc(Cn4c(C)nc5cnccc45)cc3)c12)S(=O)(=O)C(C)C
Show InChI InChI=1S/C28H26N4O5S/c1-17(2)38(35,36)32-16-22(26-21(28(34)37-4)6-5-7-25(26)32)27(33)20-10-8-19(9-11-20)15-31-18(3)30-23-14-29-13-12-24(23)31/h5-14,16-17H,15H2,1-4H3
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0.190n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding potency against Platelet activating factor (PAF) receptor using [3H]-C18-PAF as radioligand on rabbit platelet membranes


J Med Chem 41: 74-95 (1998)


Article DOI: 10.1021/jm970389+
BindingDB Entry DOI: 10.7270/Q2MC8Z4D
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50175828
PNG
(3-(4-((1H-imidazol-4-yl)methyl)piperidin-1-yl)-N-(...)
Show SMILES Fc1cccc(NC(=O)CCN2CCC(Cc3cnc[nH]3)CC2)c1
Show InChI InChI=1S/C18H23FN4O/c19-15-2-1-3-16(11-15)22-18(24)6-9-23-7-4-14(5-8-23)10-17-12-20-13-21-17/h1-3,11-14H,4-10H2,(H,20,21)(H,22,24)
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0.200n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 16: 395-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.076
BindingDB Entry DOI: 10.7270/Q29S1QK1
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50175843
PNG
(3-(4-((1H-imidazol-4-yl)methyl)piperidin-1-yl)-N-(...)
Show SMILES Clc1cccc(NC(=O)CCN2CCC(Cc3cnc[nH]3)CC2)c1
Show InChI InChI=1S/C18H23ClN4O/c19-15-2-1-3-16(11-15)22-18(24)6-9-23-7-4-14(5-8-23)10-17-12-20-13-21-17/h1-3,11-14H,4-10H2,(H,20,21)(H,22,24)
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0.200n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 16: 395-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.076
BindingDB Entry DOI: 10.7270/Q29S1QK1
More data for this
Ligand-Target Pair
Sigma-1 receptor


(Cavia porcellus (Guinea pig))
BDBM50001019
PNG
(6,11-Dimethyl-3-phenethyl-1,2,3,4,5,6-hexahydro-2,...)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCc1ccccc1
Show InChI InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3/t16-,21+,22-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocin from sigma1 receptor in guinea pig brain P2 membranes after 120 mins


Eur J Med Chem 125: 603-610 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.077
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50139773
PNG
(CHEMBL3765379 | US10138212, Example 101)
Show SMILES Nc1nc(C(=O)NCc2cccc3cccnc23)c2cccc(OC(F)(F)F)c2n1
Show InChI InChI=1S/C20H14F3N5O2/c21-20(22,23)30-14-8-2-7-13-16(14)27-19(24)28-17(13)18(29)26-10-12-5-1-4-11-6-3-9-25-15(11)12/h1-9H,10H2,(H,26,29)(H2,24,27,28)
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting an...


Bioorg Med Chem Lett 26: 1348-54 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.048
BindingDB Entry DOI: 10.7270/Q2S46TT3
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50325466
PNG
(1-(3-(dimethylamino)propyl)-3-(1-(1-(pyridin-4-ylm...)
Show SMILES CN(C)CCCn1c2ccccc2n(C2CCN(CC2)C(=O)C2CCN(Cc3ccncc3)CC2)c1=O
Show InChI InChI=1S/C29H40N6O2/c1-31(2)16-5-17-34-26-6-3-4-7-27(26)35(29(34)37)25-12-20-33(21-13-25)28(36)24-10-18-32(19-11-24)22-23-8-14-30-15-9-23/h3-4,6-9,14-15,24-25H,5,10-13,16-22H2,1-2H3
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 20: 5004-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.052
BindingDB Entry DOI: 10.7270/Q2N016QS
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50325450
PNG
(1-(2-(dimethylamino)ethyl)-3-(1-(1-(pyridin-4-ylme...)
Show SMILES CN(C)CCn1c2ccccc2n(C2CCN(CC2)C(=O)C2CCN(Cc3ccncc3)CC2)c1=O
Show InChI InChI=1S/C28H38N6O2/c1-30(2)19-20-33-25-5-3-4-6-26(25)34(28(33)36)24-11-17-32(18-12-24)27(35)23-9-15-31(16-10-23)21-22-7-13-29-14-8-22/h3-8,13-14,23-24H,9-12,15-21H2,1-2H3
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 20: 5004-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.052
BindingDB Entry DOI: 10.7270/Q2N016QS
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50139771
PNG
(CHEMBL3765580 | US10138212, Example 12)
Show SMILES COc1cccc2c(nc(N)nc12)C(=O)NCc1cccc2cccnc12
Show InChI InChI=1S/C20H17N5O2/c1-27-15-9-3-8-14-17(15)24-20(21)25-18(14)19(26)23-11-13-6-2-5-12-7-4-10-22-16(12)13/h2-10H,11H2,1H3,(H,23,26)(H2,21,24,25)
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting an...


Bioorg Med Chem Lett 26: 1348-54 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.048
BindingDB Entry DOI: 10.7270/Q2S46TT3
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50325465
PNG
(1-benzyl-3-(1-(1-(pyridin-4-ylmethyl)piperidine-4-...)
Show SMILES O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(CC1)n1c2ccccc2n(Cc2ccccc2)c1=O
Show InChI InChI=1S/C31H35N5O2/c37-30(26-12-18-33(19-13-26)22-25-10-16-32-17-11-25)34-20-14-27(15-21-34)36-29-9-5-4-8-28(29)35(31(36)38)23-24-6-2-1-3-7-24/h1-11,16-17,26-27H,12-15,18-23H2
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 20: 5004-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.052
BindingDB Entry DOI: 10.7270/Q2N016QS
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328980
PNG
((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)...)
Show SMILES C[C@@H](OC[C@]1(CC[C@@H](CN1)C(N)=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H24F6N2O2/c1-14(16-9-18(22(24,25)26)11-19(10-16)23(27,28)29)33-13-21(17-5-3-2-4-6-17)8-7-15(12-31-21)20(30)32/h2-6,9-11,14-15,31H,7-8,12-13H2,1H3,(H2,30,32)/t14-,15+,21-/m1/s1
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0.220n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328973
PNG
(CHEMBL1270175 | N-((3S,6S)-6-(((R)-1-(3,5-bis(trif...)
Show SMILES C[C@@H](OC[C@]1(CC[C@@H](CN1)NC(=O)C1CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C26H28F6N2O2/c1-16(18-11-20(25(27,28)29)13-21(12-18)26(30,31)32)36-15-24(19-5-3-2-4-6-19)10-9-22(14-33-24)34-23(35)17-7-8-17/h2-6,11-13,16-17,22,33H,7-10,14-15H2,1H3,(H,34,35)/t16-,22+,24-/m1/s1
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0.230n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50067499
PNG
((6aR,10aR)-3(1,1-dimethylheptyl)-9-hydroxymethyl)-...)
Show SMILES CCCCCCC(C)(C)c1cc(O)c2[C@@H]3CC(CO)=CC[C@H]3C(C)(C)Oc2c1
Show InChI InChI=1S/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3/t19-,20-/m1/s1
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0.230n/an/an/an/an/an/an/an/a



Saint Louis University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55,940 binding to Cannabinoid receptor 1 in rat brain membranes


J Med Chem 41: 4207-15 (1998)


Article DOI: 10.1021/jm970239z
BindingDB Entry DOI: 10.7270/Q2C24VK6
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50325460
PNG
(1-(4-methoxybenzyl)-3-(1-(1-(pyridin-4-ylmethyl)pi...)
Show SMILES COc1ccc(Cn2c3ccccc3n(C3CCN(CC3)C(=O)C3CCN(Cc4ccncc4)CC3)c2=O)cc1
Show InChI InChI=1S/C32H37N5O3/c1-40-28-8-6-24(7-9-28)23-36-29-4-2-3-5-30(29)37(32(36)39)27-14-20-35(21-15-27)31(38)26-12-18-34(19-13-26)22-25-10-16-33-17-11-25/h2-11,16-17,26-27H,12-15,18-23H2,1H3
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0.25n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 20: 5004-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.052
BindingDB Entry DOI: 10.7270/Q2N016QS
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328982
PNG
((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)...)
Show SMILES CNC(=O)[C@H]1CC[C@](CO[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(NC1)c1ccccc1
Show InChI InChI=1S/C24H26F6N2O2/c1-15(17-10-19(23(25,26)27)12-20(11-17)24(28,29)30)34-14-22(18-6-4-3-5-7-18)9-8-16(13-32-22)21(33)31-2/h3-7,10-12,15-16,32H,8-9,13-14H2,1-2H3,(H,31,33)/t15-,16+,22-/m1/s1
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0.260n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328974
PNG
(1-((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phen...)
Show SMILES C[C@@H](OC[C@]1(CC[C@@H](CN1)N1CCCC1=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C26H28F6N2O2/c1-17(18-12-20(25(27,28)29)14-21(13-18)26(30,31)32)36-16-24(19-6-3-2-4-7-19)10-9-22(15-33-24)34-11-5-8-23(34)35/h2-4,6-7,12-14,17,22,33H,5,8-11,15-16H2,1H3/t17-,22+,24-/m1/s1
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0.260n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328979
PNG
(CHEMBL1270465 | N-((3S,6S)-6-(((R)-1-(3,5-bis(trif...)
Show SMILES C[C@@H](OC[C@]1(CC[C@@H](CN1)N=C1NCCO1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C25H27F6N3O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)36-15-23(18-5-3-2-4-6-18)8-7-21(14-33-23)34-22-32-9-10-35-22/h2-6,11-13,16,21,33H,7-10,14-15H2,1H3,(H,32,34)/t16-,21+,23-/m1/s1
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0.280n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328972
PNG
(CHEMBL1270174 | N-((3S,6S)-6-(((R)-1-(3,5-bis(trif...)
Show SMILES CCC(=O)N[C@H]1CC[C@](CO[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(NC1)c1ccccc1
Show InChI InChI=1S/C25H28F6N2O2/c1-3-22(34)33-21-9-10-23(32-14-21,18-7-5-4-6-8-18)15-35-16(2)17-11-19(24(26,27)28)13-20(12-17)25(29,30)31/h4-8,11-13,16,21,32H,3,9-10,14-15H2,1-2H3,(H,33,34)/t16-,21+,23-/m1/s1
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0.290n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM92649
PNG
(EPZ004777)
Show SMILES CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)CC1OC([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12
Show InChI InChI=1S/C28H41N7O4/c1-17(2)34(13-6-12-30-27(38)33-19-9-7-18(8-10-19)28(3,4)5)15-21-22(36)23(37)26(39-21)35-14-11-20-24(29)31-16-32-25(20)35/h7-11,14,16-17,21-23,26,36-37H,6,12-13,15H2,1-5H3,(H2,29,31,32)(H2,30,33,38)/t21?,22-,23-,26?/m1/s1
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0.300n/an/a 0.100n/an/an/an/an/a



Epizyme Inc.



Assay Description
Assay of DOT1L enzymatic activity were performed under balanced conditions using a radiometric assay.


Chem Biol Drug Des 80: 971-80 (2012)


Article DOI: 10.1111/cbdd.12050
BindingDB Entry DOI: 10.7270/Q2Z89B12
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM35226
PNG
((S,S)-reboxetine | Reboxetine | Vestra)
Show SMILES CCOc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1
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0.300 -56.5n/an/an/an/an/a7.437



Wyeth Research



Assay Description
Compounds were evaluated the inhibition of [3H] nisoxetine binding to MDCK-Net6 cells, stably transfected with the human norepinephrine transporter (...


Bioorg Med Chem 17: 7802-15 (2009)


Article DOI: 10.1016/j.bmc.2009.09.023
BindingDB Entry DOI: 10.7270/Q26Q1VK2
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50169599
PNG
(1-Benzenesulfonyl-3-((R)-1-methyl-pyrrolidin-2-ylm...)
Show SMILES CN1CCC[C@@H]1Cc1cn(c2ccccc12)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C20H22N2O2S/c1-21-13-7-8-17(21)14-16-15-22(20-12-6-5-11-19(16)20)25(23,24)18-9-3-2-4-10-18/h2-6,9-12,15,17H,7-8,13-14H2,1H3/t17-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells


J Med Chem 51: 603-11 (2008)


Article DOI: 10.1021/jm070910s
BindingDB Entry DOI: 10.7270/Q2CJ8D84
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50139748
PNG
(CHEMBL3763717)
Show SMILES Nc1nc(C(=O)NCc2cccc3cccnc23)c2ccc(F)cc2n1
Show InChI InChI=1S/C19H14FN5O/c20-13-6-7-14-15(9-13)24-19(21)25-17(14)18(26)23-10-12-4-1-3-11-5-2-8-22-16(11)12/h1-9H,10H2,(H,23,26)(H2,21,24,25)
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0.300n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting an...


Bioorg Med Chem Lett 26: 1348-54 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.048
BindingDB Entry DOI: 10.7270/Q2S46TT3
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50325461
PNG
(1-(3-methoxybenzyl)-3-(1-(1-(pyridin-4-ylmethyl)pi...)
Show SMILES COc1cccc(Cn2c3ccccc3n(C3CCN(CC3)C(=O)C3CCN(Cc4ccncc4)CC3)c2=O)c1
Show InChI InChI=1S/C32H37N5O3/c1-40-28-6-4-5-25(21-28)23-36-29-7-2-3-8-30(29)37(32(36)39)27-13-19-35(20-14-27)31(38)26-11-17-34(18-12-26)22-24-9-15-33-16-10-24/h2-10,15-16,21,26-27H,11-14,17-20,22-23H2,1H3
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0.300n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 20: 5004-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.052
BindingDB Entry DOI: 10.7270/Q2N016QS
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328988
PNG
((S)-2-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)etho...)
Show SMILES C[C@@H](OC[C@]1(CCCCN1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C22H23F6NO/c1-15(16-11-18(21(23,24)25)13-19(12-16)22(26,27)28)30-14-20(9-5-6-10-29-20)17-7-3-2-4-8-17/h2-4,7-8,11-13,15,29H,5-6,9-10,14H2,1H3/t15-,20-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50169599
PNG
(1-Benzenesulfonyl-3-((R)-1-methyl-pyrrolidin-2-ylm...)
Show SMILES CN1CCC[C@@H]1Cc1cn(c2ccccc12)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C20H22N2O2S/c1-21-13-7-8-17(21)14-16-15-22(20-12-6-5-11-19(16)20)25(23,24)18-9-3-2-4-10-18/h2-6,9-12,15,17H,7-8,13-14H2,1H3/t17-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Binding affinity against h5-HT6 receptor transiently expressed in HEK293 cells


Bioorg Med Chem Lett 15: 3510-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.092
BindingDB Entry DOI: 10.7270/Q20Z7411
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50086063
PNG
(5-Methoxy-6-trifluoromethyl-2,3-dihydro-indole-1-c...)
Show SMILES COc1cc2CCN(C(=O)Nc3ccc(C)c(c3)-c3cnccc3C)c2cc1C(F)(F)F
Show InChI InChI=1S/C24H22F3N3O2/c1-14-4-5-17(11-18(14)19-13-28-8-6-15(19)2)29-23(31)30-9-7-16-10-22(32-3)20(12-21(16)30)24(25,26)27/h4-6,8,10-13H,7,9H2,1-3H3,(H,29,31)
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0.320n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity towards human cloned 5-hydroxytryptamine receptor 2C in HEK293 cells, using [3H]mesulergine as radioligand.


J Med Chem 43: 1123-34 (2000)

Checked by Author
Article DOI: 10.1021/jm990388c
BindingDB Entry DOI: 10.7270/Q23X85V5
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328978
PNG
(CHEMBL1270464 | N-((3S,6S)-6-(((R)-1-(3,5-bis(trif...)
Show SMILES C[C@@H](OC[C@]1(CC[C@@H](CN1)Nc1ncccn1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C26H26F6N4O/c1-17(18-12-20(25(27,28)29)14-21(13-18)26(30,31)32)37-16-24(19-6-3-2-4-7-19)9-8-22(15-35-24)36-23-33-10-5-11-34-23/h2-7,10-14,17,22,35H,8-9,15-16H2,1H3,(H,33,34,36)/t17-,22+,24-/m1/s1
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0.330n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328986
PNG
((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)...)
Show SMILES C[C@@H](OC[C@]1(CC[C@@H](CN1)C(=O)NC1CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C26H28F6N2O2/c1-16(18-11-20(25(27,28)29)13-21(12-18)26(30,31)32)36-15-24(19-5-3-2-4-6-19)10-9-17(14-33-24)23(35)34-22-7-8-22/h2-6,11-13,16-17,22,33H,7-10,14-15H2,1H3,(H,34,35)/t16-,17+,24-/m1/s1
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0.340n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328971
PNG
(CHEMBL1270067 | N-((3R,6S)-6-(((R)-1-(3,5-bis(trif...)
Show SMILES C[C@@H](OC[C@]1(CC[C@H](CN1)NC(C)=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C24H26F6N2O2/c1-15(17-10-19(23(25,26)27)12-20(11-17)24(28,29)30)34-14-22(18-6-4-3-5-7-18)9-8-21(13-31-22)32-16(2)33/h3-7,10-12,15,21,31H,8-9,13-14H2,1-2H3,(H,32,33)/t15-,21-,22-/m1/s1
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0.350n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328984
PNG
((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)...)
Show SMILES CCNC(=O)[C@H]1CC[C@](CO[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(NC1)c1ccccc1
Show InChI InChI=1S/C25H28F6N2O2/c1-3-32-22(34)17-9-10-23(33-14-17,19-7-5-4-6-8-19)15-35-16(2)18-11-20(24(26,27)28)13-21(12-18)25(29,30)31/h4-8,11-13,16-17,33H,3,9-10,14-15H2,1-2H3,(H,32,34)/t16-,17+,23-/m1/s1
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0.370n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50315769
PNG
(3-(4-(4-(2-(3-((dimethylamino)methyl)phenyl)-1H-py...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN(C)C)c1
Show InChI InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
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0.380n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of Aurora B ATP binding site


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50315769
PNG
(3-(4-(4-(2-(3-((dimethylamino)methyl)phenyl)-1H-py...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN(C)C)c1
Show InChI InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
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0.380n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of human Aurora B ATP binding site by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50315769
PNG
(3-(4-(4-(2-(3-((dimethylamino)methyl)phenyl)-1H-py...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN(C)C)c1
Show InChI InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
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0.380n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of human Aurora B ATP binding site by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50315769
PNG
(3-(4-(4-(2-(3-((dimethylamino)methyl)phenyl)-1H-py...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN(C)C)c1
Show InChI InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
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0.380n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of Aurora B ATP binding site


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50000492
PNG
((zacopride)4-Amino-N-(1-aza-bicyclo[2.2.2]oct-3-yl...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)NC1CN2CCC1CC2
Show InChI InChI=1S/C15H20ClN3O2/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-8-19-4-2-9(13)3-5-19/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20)
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0.390n/an/an/an/an/an/an/an/a



University of Missouri

Curated by ChEMBL


Assay Description
Displacement of [3H]GR65630 from 5-HT3 receptor (unknown origin)


Bioorg Med Chem Lett 24: 576-9 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.024
BindingDB Entry DOI: 10.7270/Q2MS3V7R
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50000492
PNG
((zacopride)4-Amino-N-(1-aza-bicyclo[2.2.2]oct-3-yl...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)NC1CN2CCC1CC2
Show InChI InChI=1S/C15H20ClN3O2/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-8-19-4-2-9(13)3-5-19/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20)
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0.390n/an/an/an/an/an/an/an/a



University of Missouri

Curated by ChEMBL


Assay Description
Displacement of [3H]GR65630 from 5-HT3 receptor (unknown origin)


Bioorg Med Chem Lett 24: 576-9 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.024
BindingDB Entry DOI: 10.7270/Q2MS3V7R
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50000492
PNG
((zacopride)4-Amino-N-(1-aza-bicyclo[2.2.2]oct-3-yl...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)NC1CN2CCC1CC2
Show InChI InChI=1S/C15H20ClN3O2/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-8-19-4-2-9(13)3-5-19/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20)
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0.398n/an/an/an/an/an/an/an/a



University of Missouri

Curated by ChEMBL


Assay Description
Displacement of [3H]GR65630 from 5-HT3 receptor (unknown origin)


Bioorg Med Chem Lett 24: 576-9 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.024
BindingDB Entry DOI: 10.7270/Q2MS3V7R
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50000492
PNG
((zacopride)4-Amino-N-(1-aza-bicyclo[2.2.2]oct-3-yl...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)NC1CN2CCC1CC2
Show InChI InChI=1S/C15H20ClN3O2/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-8-19-4-2-9(13)3-5-19/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20)
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0.398n/an/an/an/an/an/an/an/a



University of Missouri

Curated by ChEMBL


Assay Description
Displacement of [3H]GR65630 from 5-HT3 receptor (unknown origin)


Bioorg Med Chem Lett 24: 576-9 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.024
BindingDB Entry DOI: 10.7270/Q2MS3V7R
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Cavia porcellus)
BDBM50048485
PNG
((S)-4-Methyl-2-{methyl-[4-(2-methyl-imidazo[4,5-c]...)
Show SMILES CCOC(=O)[C@H](CC(C)C)N(C)S(=O)(=O)c1ccc(Cn2c(C)nc3cnccc23)cc1
Show InChI InChI=1S/C23H30N4O4S/c1-6-31-23(28)22(13-16(2)3)26(5)32(29,30)19-9-7-18(8-10-19)15-27-17(4)25-20-14-24-12-11-21(20)27/h7-12,14,16,22H,6,13,15H2,1-5H3/t22-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
The compound was evaluated for its binding affinity against PAF receptor in rabbit platelet


J Med Chem 41: 74-95 (1998)


Article DOI: 10.1021/jm970389+
BindingDB Entry DOI: 10.7270/Q2MC8Z4D
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50174274
PNG
(4-(4-(piperazin-1-yl)-1H-indol-1-ylsulfonyl)benzen...)
Show SMILES Nc1ccc(cc1)S(=O)(=O)n1ccc2c(cccc12)N1CCNCC1
Show InChI InChI=1S/C18H20N4O2S/c19-14-4-6-15(7-5-14)25(23,24)22-11-8-16-17(2-1-3-18(16)22)21-12-9-20-10-13-21/h1-8,11,20H,9-10,12-13,19H2
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0.400n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 15: 5298-302 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.059
BindingDB Entry DOI: 10.7270/Q2ZW1KGZ
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM22542
PNG
(4-(1H-imidazol-4-ylmethyl)piperidine | 4-(1H-imida...)
Show SMILES C(C1CCNCC1)c1cnc[nH]1
Show InChI InChI=1S/C9H15N3/c1-3-10-4-2-8(1)5-9-6-11-7-12-9/h6-8,10H,1-5H2,(H,11,12)
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0.400n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 16: 395-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.076
BindingDB Entry DOI: 10.7270/Q29S1QK1
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50175843
PNG
(3-(4-((1H-imidazol-4-yl)methyl)piperidin-1-yl)-N-(...)
Show SMILES Clc1cccc(NC(=O)CCN2CCC(Cc3cnc[nH]3)CC2)c1
Show InChI InChI=1S/C18H23ClN4O/c19-15-2-1-3-16(11-15)22-18(24)6-9-23-7-4-14(5-8-23)10-17-12-20-13-21-17/h1-3,11-14H,4-10H2,(H,20,21)(H,22,24)
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0.400n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from histamine H3 receptor in human brain


Bioorg Med Chem Lett 16: 395-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.076
BindingDB Entry DOI: 10.7270/Q29S1QK1
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50175833
PNG
(3-(4-((1H-imidazol-4-yl)methyl)piperidin-1-yl)-N-(...)
Show SMILES Clc1ccc(NC(=O)CCN2CCC(Cc3cnc[nH]3)CC2)cc1
Show InChI InChI=1S/C18H23ClN4O/c19-15-1-3-16(4-2-15)22-18(24)7-10-23-8-5-14(6-9-23)11-17-12-20-13-21-17/h1-4,12-14H,5-11H2,(H,20,21)(H,22,24)
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0.400n/an/an/an/an/an/an/an/a



The Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-alpha-methylhistamine from histamine H3 receptor in guinea pig brain


Bioorg Med Chem Lett 16: 395-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.076
BindingDB Entry DOI: 10.7270/Q29S1QK1
More data for this
Ligand-Target Pair
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