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Compile Data Set for Download or QSAR

Found 3702 hits with Last Name = 'shaw' and Initial = 's'   
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
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244166
PNG
(CHEMBL4067929)
PDB
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0.0890n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL




J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244166
PNG
(CHEMBL4067929)
PDB
MMDB

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0.110n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL




J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
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0.120n/an/an/an/an/an/an/an/a



Roche Products Ltd.

Curated by ChEMBL




J Med Chem 34: 3340-2 (1991)


BindingDB Entry DOI: 10.7270/Q2B858Q3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
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0.120n/an/an/an/an/an/an/an/a



Roche Products Ltd.

Curated by ChEMBL


Assay Description
Binding activity against HIV-1 Protease


J Med Chem 34: 3340-2 (1991)


BindingDB Entry DOI: 10.7270/Q2B858Q3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244166
PNG
(CHEMBL4067929)
PDB
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0.120n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL




J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Rattus norvegicus (Rat))
BDBM139889
PNG
(US8895592, 19)
Show SMILES CC(C)Cn1cc(s\c1=N/C(=O)c1cc(ccc1OCCO)C(F)(F)F)C(C)(C)C
Show InChI InChI=1S/C21H27F3N2O3S/c1-13(2)11-26-12-17(20(3,4)5)30-19(26)25-18(28)15-10-14(21(22,23)24)6-7-16(15)29-9-8-27/h6-7,10,12-13,27H,8-9,11H2,1-5H3/b25-19-
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0.150n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
The CB1 and CB2 radioligand binding assays described herein are utilized to ascertain the selectivity of compounds of the present application for bin...


US Patent US8895592 (2014)


BindingDB Entry DOI: 10.7270/Q2CV4GDB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50010497
PNG
(Acetyl-Ser-Leu-Asn-Phe-[S]-[CH(OH)CH2N]Pro-Ile-Val...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t25-,28-,29-,30-,31-,32-,33-,35-,36-/m0/s1
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0.240n/an/an/an/an/an/an/an/a



Roche Products Ltd.

Curated by ChEMBL


Assay Description
Binding activity against HIV-1 Protease


J Med Chem 34: 3340-2 (1991)


BindingDB Entry DOI: 10.7270/Q2B858Q3
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50010497
PNG
(Acetyl-Ser-Leu-Asn-Phe-[S]-[CH(OH)CH2N]Pro-Ile-Val...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t25-,28-,29-,30-,31-,32-,33-,35-,36-/m0/s1
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0.240n/an/an/an/an/an/an/an/a



Roche Products Ltd.

Curated by ChEMBL




J Med Chem 34: 3340-2 (1991)


BindingDB Entry DOI: 10.7270/Q2B858Q3
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244153
PNG
(CHEMBL4087636)
PDB
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0.240n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL




J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.300n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against Melatonin receptor type 1A stably expressed in NIH3T3 cells using 2-[125I]-iodomelatonin


Bioorg Med Chem Lett 15: 1345-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.015
BindingDB Entry DOI: 10.7270/Q2KS6R1N
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Rattus norvegicus (Rat))
BDBM135877
PNG
(US8859596, 164)
Show SMILES CC(C)(C)NOc1ccc(cc1C(=O)\N=c1/sc(nn1CCCC(F)(F)F)C(C)(C)C)C(F)(F)F
Show InChI InChI=1S/C22H28F6N4O2S/c1-19(2,3)17-30-32(11-7-10-21(23,24)25)18(35-17)29-16(33)14-12-13(22(26,27)28)8-9-15(14)34-31-20(4,5)6/h8-9,12,31H,7,10-11H2,1-6H3/b29-18-
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0.300n/an/an/an/an/an/a7.4n/a



AbbVie Inc.

US Patent


Assay Description
HEK293 cells stably expressing rat CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized...


US Patent US8859596 (2014)


BindingDB Entry DOI: 10.7270/Q2W66JHC
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244170
PNG
(CHEMBL4082941)
PDB
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0.310n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL




J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244166
PNG
(CHEMBL4067929)
PDB
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0.320n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL




J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM135855
PNG
(US8859596, 141)
Show SMILES CCCCn1nc(s\c1=N\C(=O)c1cc(ccc1ONC(=O)OC(C)(C)C)C(F)(F)F)C(C)(C)C
Show InChI InChI=1S/C23H31F3N4O4S/c1-8-9-12-30-19(35-18(28-30)21(2,3)4)27-17(31)15-13-14(23(24,25)26)10-11-16(15)34-29-20(32)33-22(5,6)7/h10-11,13H,8-9,12H2,1-7H3,(H,29,32)/b27-19+
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0.320 -55.1n/an/an/an/an/a7.430



AbbVie Inc.

US Patent


Assay Description
HEK293 cells stably expressing human CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogeniz...


US Patent US8859596 (2014)


BindingDB Entry DOI: 10.7270/Q2W66JHC
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244166
PNG
(CHEMBL4067929)
PDB
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0.350n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL




J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50160014
PNG
(CHEMBL3785866)
Show SMILES Cc1n[nH]c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccc(o1)C(O)=O |(-3.43,3.61,;-2.26,3.99,;-1.77,5.45,;-.23,5.43,;.23,3.96,;1.4,3.56,;-1.02,3.09,;-1.03,1.55,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.78,;5.21,-7.39,;2.66,.02,;1.76,1.24,;.3,.77,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.12,.35,;5.89,.33,;7.24,2.75,;8.76,2.91,;9.06,4.42,;7.72,5.17,;6.59,4.13,;7.54,6.7,;8.52,7.44,;6.4,7.18,)|
Show InChI InChI=1S/C30H28Cl2N4O7S/c1-14-12-18(13-15(2)26(14)32)42-11-5-6-19-20-7-8-21(31)25(24-16(3)34-35-17(24)4)27(20)33-28(19)29(37)36-44(40,41)23-10-9-22(43-23)30(38)39/h7-10,12-13,33H,5-6,11H2,1-4H3,(H,34,35)(H,36,37)(H,38,39)
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0.360n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of mixture of 4- and 5-(N-(7-(1-(2-((6-(3-carboxy-4-(6-hydroxy-3-oxo-3Hxanthen-9-yl)benzamido)hexyl)amino)-2-oxoethyl)-3,5-dimethyl-1H-p...


J Med Chem 59: 2054-66 (2016)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244166
PNG
(CHEMBL4067929)
PDB
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0.370n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL




J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM85093
PNG
(CAS_3853 | CHEMBL267014 | CHEMBL555670 | L 745,870...)
Show SMILES Clc1ccc(cc1)N1CCN(Cc2c[nH]c3ncccc23)CC1
Show InChI InChI=1S/C18H19ClN4/c19-15-3-5-16(6-4-15)23-10-8-22(9-11-23)13-14-12-21-18-17(14)2-1-7-20-18/h1-7,12H,8-11,13H2,(H,20,21)
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0.400n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human Dopamine receptor D4 by [3H]-spiperone displacement.


J Med Chem 47: 2348-55 (2004)


Article DOI: 10.1021/jm0305669
BindingDB Entry DOI: 10.7270/Q2M61M03
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM135909
PNG
(US8859596, 198)
Show SMILES CCCCn1n(C)c(c\c1=N/C(=O)c1cc(ccc1NNC(=O)C(C)(C)C)C(F)(F)F)C(C)(C)C
Show InChI InChI=1S/C25H36F3N5O2/c1-9-10-13-33-20(15-19(32(33)8)23(2,3)4)29-21(34)17-14-16(25(26,27)28)11-12-18(17)30-31-22(35)24(5,6)7/h11-12,14-15,30H,9-10,13H2,1-8H3,(H,31,35)/b29-20+
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0.400 -54.5n/an/an/an/an/a7.430



AbbVie Inc.

US Patent


Assay Description
HEK293 cells stably expressing human CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogeniz...


US Patent US8859596 (2014)


BindingDB Entry DOI: 10.7270/Q2W66JHC
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM135905
PNG
(US8859596, 193)
Show SMILES CCCCn1nc(s\c1=N/C(=O)c1cc(ccc1NNC(=O)C(C)(C)C)C(F)(F)F)C(C)(C)C
Show InChI InChI=1S/C23H32F3N5O2S/c1-8-9-12-31-20(34-19(30-31)22(5,6)7)27-17(32)15-13-14(23(24,25)26)10-11-16(15)28-29-18(33)21(2,3)4/h10-11,13,28H,8-9,12H2,1-7H3,(H,29,33)/b27-20-
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0.400 -54.5n/an/an/an/an/a7.430



AbbVie Inc.

US Patent


Assay Description
HEK293 cells stably expressing human CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogeniz...


US Patent US8859596 (2014)


BindingDB Entry DOI: 10.7270/Q2W66JHC
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50086706
PNG
(CHEMBL3426335)
Show SMILES COCCCc1c(C(O)=O)n(CCN2CCOCC2)c2c(cccc12)-c1c(C)nn(C)c1COc1ccc(cc1)N1CCN(CC1)S(=O)(=O)N(C)C |(6.12,5.96,;5.74,4.79,;4.23,4.48,;3.75,3.01,;2.24,2.7,;1.76,1.24,;2.66,.02,;4.2,.04,;4.83,-1.02,;4.8,1.11,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.25,;5.2,-7.4,;3.69,-7.08,;3.21,-5.62,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;-1.02,-3.09,;.23,-3.96,;1.4,-3.56,;-.23,-5.43,;-1.77,-5.45,;-2.48,-6.45,;-2.26,-3.99,;-3.73,-3.52,;-4.87,-4.56,;-6.33,-4.09,;-7.48,-5.12,;-8.94,-4.65,;-9.27,-3.14,;-8.12,-2.11,;-6.66,-2.58,;-10.73,-2.67,;-11.88,-3.7,;-13.34,-3.23,;-13.66,-1.72,;-12.52,-.69,;-11.05,-1.16,;-15.13,-1.25,;-15.39,-.04,;-16.3,-.87,;-16.27,-2.28,;-17.45,-1.9,;-16.02,-3.48,)|
Show InChI InChI=1S/C37H51N7O7S/c1-27-34(33(40(4)38-27)26-51-29-13-11-28(12-14-29)42-16-18-43(19-17-42)52(47,48)39(2)3)32-9-6-8-30-31(10-7-23-49-5)36(37(45)46)44(35(30)32)20-15-41-21-24-50-25-22-41/h6,8-9,11-14H,7,10,15-26H2,1-5H3,(H,45,46)
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0.454n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged Mcl-1 (unknown origin) incubated for 60 mins by TR-FRET-binding affinity assay


J Med Chem 58: 3794-805 (2015)


Article DOI: 10.1021/jm501984f
BindingDB Entry DOI: 10.7270/Q24X59HH
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244152
PNG
(CHEMBL4061061)
PDB
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0.460n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL




J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Rattus norvegicus (Rat))
BDBM135905
PNG
(US8859596, 193)
Show SMILES CCCCn1nc(s\c1=N/C(=O)c1cc(ccc1NNC(=O)C(C)(C)C)C(F)(F)F)C(C)(C)C
Show InChI InChI=1S/C23H32F3N5O2S/c1-8-9-12-31-20(34-19(30-31)22(5,6)7)27-17(32)15-13-14(23(24,25)26)10-11-16(15)28-29-18(33)21(2,3)4/h10-11,13,28H,8-9,12H2,1-7H3,(H,29,33)/b27-20-
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0.5n/an/an/an/an/an/a7.4n/a



AbbVie Inc.

US Patent


Assay Description
HEK293 cells stably expressing rat CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized...


US Patent US8859596 (2014)


BindingDB Entry DOI: 10.7270/Q2W66JHC
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244142
PNG
(CHEMBL4086356)
PDB
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0.5n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL




J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50010495
PNG
(Acetyl-Ser-Leu-Asn-Phe-[CH(OH)CH2N]Pro-Ile-Val-OMe...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t25-,28-,29-,30-,31-,32-,33?,35-,36-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



Roche Products Ltd.

Curated by ChEMBL


Assay Description
The compound was tested for binding activity against HIV-1 Protease


J Med Chem 34: 3340-2 (1991)


BindingDB Entry DOI: 10.7270/Q2B858Q3
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50010495
PNG
(Acetyl-Ser-Leu-Asn-Phe-[CH(OH)CH2N]Pro-Ile-Val-OMe...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t25-,28-,29-,30-,31-,32-,33?,35-,36-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



Roche Products Ltd.

Curated by ChEMBL


Assay Description
Binding activity against HIV-1 Protease


J Med Chem 34: 3340-2 (1991)


BindingDB Entry DOI: 10.7270/Q2B858Q3
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM135882
PNG
(US8859596, 169)
Show SMILES CCCCn1nc(s\c1=N/C(=O)c1cc(ccc1ONC(=O)C(C)(C)C)C(F)(F)F)C(C)(C)C
Show InChI InChI=1S/C23H31F3N4O3S/c1-8-9-12-30-20(34-19(28-30)22(5,6)7)27-17(31)15-13-14(23(24,25)26)10-11-16(15)33-29-18(32)21(2,3)4/h10-11,13H,8-9,12H2,1-7H3,(H,29,32)/b27-20-
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0.600 -53.5n/an/an/an/an/a7.430



AbbVie Inc.

US Patent


Assay Description
HEK293 cells stably expressing human CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogeniz...


US Patent US8859596 (2014)


BindingDB Entry DOI: 10.7270/Q2W66JHC
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM135857
PNG
(US8859596, 144)
Show SMILES CCCCn1nc(s\c1=N/C(=O)c1cc(ccc1ONC(C)C)C(F)(F)F)C(C)(C)C
Show InChI InChI=1S/C21H29F3N4O2S/c1-7-8-11-28-19(31-18(26-28)20(4,5)6)25-17(29)15-12-14(21(22,23)24)9-10-16(15)30-27-13(2)3/h9-10,12-13,27H,7-8,11H2,1-6H3/b25-19-
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0.600 -53.5n/an/an/an/an/a7.430



AbbVie Inc.

US Patent


Assay Description
HEK293 cells stably expressing human CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogeniz...


US Patent US8859596 (2014)


BindingDB Entry DOI: 10.7270/Q2W66JHC
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Rattus norvegicus (Rat))
BDBM135882
PNG
(US8859596, 169)
Show SMILES CCCCn1nc(s\c1=N/C(=O)c1cc(ccc1ONC(=O)C(C)(C)C)C(F)(F)F)C(C)(C)C
Show InChI InChI=1S/C23H31F3N4O3S/c1-8-9-12-30-20(34-19(28-30)22(5,6)7)27-17(31)15-13-14(23(24,25)26)10-11-16(15)33-29-18(32)21(2,3)4/h10-11,13H,8-9,12H2,1-7H3,(H,29,32)/b27-20-
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0.600n/an/an/an/an/an/a7.4n/a



AbbVie Inc.

US Patent


Assay Description
HEK293 cells stably expressing rat CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized...


US Patent US8859596 (2014)


BindingDB Entry DOI: 10.7270/Q2W66JHC
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Rattus norvegicus (Rat))
BDBM135875
PNG
(US8859596, 162)
Show SMILES CCCCn1nc(s\c1=N/C(=O)c1cc(Cl)ccc1ONC(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C21H31ClN4O2S/c1-8-9-12-26-19(29-18(24-26)20(2,3)4)23-17(27)15-13-14(22)10-11-16(15)28-25-21(5,6)7/h10-11,13,25H,8-9,12H2,1-7H3/b23-19-
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0.600n/an/an/an/an/an/a7.4n/a



AbbVie Inc.

US Patent


Assay Description
HEK293 cells stably expressing rat CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized...


US Patent US8859596 (2014)


BindingDB Entry DOI: 10.7270/Q2W66JHC
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244153
PNG
(CHEMBL4087636)
PDB
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0.630n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL




J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244151
PNG
(CHEMBL4083870)
PDB
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0.650n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL




J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 2


(Rattus norvegicus (Rat))
BDBM135908
PNG
(US8859596, 197)
Show SMILES CCCCn1nc(s\c1=N/C(=O)c1cc(ccc1NNC(=O)c1cccnc1)C(F)(F)F)C(C)(C)C
Show InChI InChI=1S/C24H27F3N6O2S/c1-5-6-12-33-22(36-21(32-33)23(2,3)4)29-20(35)17-13-16(24(25,26)27)9-10-18(17)30-31-19(34)15-8-7-11-28-14-15/h7-11,13-14,30H,5-6,12H2,1-4H3,(H,31,34)/b29-22-
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0.700n/an/an/an/an/an/a7.4n/a



AbbVie Inc.

US Patent


Assay Description
HEK293 cells stably expressing rat CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized...


US Patent US8859596 (2014)


BindingDB Entry DOI: 10.7270/Q2W66JHC
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Rattus norvegicus (Rat))
BDBM135904
PNG
(US8859596, 192)
Show SMILES CCCCn1nc(s\c1=N\C(=O)c1cc(ccc1NNC(=O)OC)C(F)(F)F)C(C)(C)C
Show InChI InChI=1S/C20H26F3N5O3S/c1-6-7-10-28-17(32-16(27-28)19(2,3)4)24-15(29)13-11-12(20(21,22)23)8-9-14(13)25-26-18(30)31-5/h8-9,11,25H,6-7,10H2,1-5H3,(H,26,30)/b24-17+
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0.700n/an/an/an/an/an/a7.4n/a



AbbVie Inc.

US Patent


Assay Description
HEK293 cells stably expressing rat CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized...


US Patent US8859596 (2014)


BindingDB Entry DOI: 10.7270/Q2W66JHC
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM135904
PNG
(US8859596, 192)
Show SMILES CCCCn1nc(s\c1=N\C(=O)c1cc(ccc1NNC(=O)OC)C(F)(F)F)C(C)(C)C
Show InChI InChI=1S/C20H26F3N5O3S/c1-6-7-10-28-17(32-16(27-28)19(2,3)4)24-15(29)13-11-12(20(21,22)23)8-9-14(13)25-26-18(30)31-5/h8-9,11,25H,6-7,10H2,1-5H3,(H,26,30)/b24-17+
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0.700 -53.1n/an/an/an/an/a7.430



AbbVie Inc.

US Patent


Assay Description
HEK293 cells stably expressing human CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogeniz...


US Patent US8859596 (2014)


BindingDB Entry DOI: 10.7270/Q2W66JHC
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244168
PNG
(CHEMBL4073496)
PDB
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0.700n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL




J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Rattus norvegicus (Rat))
BDBM135860
PNG
(US8859596, 147)
Show SMILES CC(C)(C)NOc1ccc(cc1C(=O)\N=c1/sc(nn1CC1CCCCO1)C(C)(C)C)C(F)(F)F
Show InChI InChI=1/C24H33F3N4O3S/c1-22(2,3)20-29-31(14-16-9-7-8-12-33-16)21(35-20)28-19(32)17-13-15(24(25,26)27)10-11-18(17)34-30-23(4,5)6/h10-11,13,16,30H,7-9,12,14H2,1-6H3/b28-21-
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0.700n/an/an/an/an/an/a7.4n/a



AbbVie Inc.

US Patent


Assay Description
HEK293 cells stably expressing rat CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized...


US Patent US8859596 (2014)


BindingDB Entry DOI: 10.7270/Q2W66JHC
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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0.700n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against Melatonin receptor type 1B stably expressed in NIH3T3 cells using 2-[125I]-iodomelatonin


Bioorg Med Chem Lett 15: 1345-9 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.015
BindingDB Entry DOI: 10.7270/Q2KS6R1N
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM135911
PNG
(US8859596, 200)
Show SMILES CCCCn1n(C)c(c\c1=N/C(=O)c1cc(ccc1NNC(=O)c1ccncc1)C(F)(F)F)C(C)(C)C
Show InChI InChI=1S/C26H31F3N6O2/c1-6-7-14-35-22(16-21(34(35)5)25(2,3)4)31-24(37)19-15-18(26(27,28)29)8-9-20(19)32-33-23(36)17-10-12-30-13-11-17/h8-13,15-16,32H,6-7,14H2,1-5H3,(H,33,36)/b31-22+
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0.700 -53.1n/an/an/an/an/a7.430



AbbVie Inc.

US Patent


Assay Description
HEK293 cells stably expressing human CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogeniz...


US Patent US8859596 (2014)


BindingDB Entry DOI: 10.7270/Q2W66JHC
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM139889
PNG
(US8895592, 19)
Show SMILES CC(C)Cn1cc(s\c1=N/C(=O)c1cc(ccc1OCCO)C(F)(F)F)C(C)(C)C
Show InChI InChI=1S/C21H27F3N2O3S/c1-13(2)11-26-12-17(20(3,4)5)30-19(26)25-18(28)15-10-14(21(22,23)24)6-7-16(15)29-9-8-27/h6-7,10,12-13,27H,8-9,11H2,1-5H3/b25-19-
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0.730n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
The CB1 and CB2 radioligand binding assays described herein are utilized to ascertain the selectivity of compounds of the present application for bin...


US Patent US8895592 (2014)


BindingDB Entry DOI: 10.7270/Q2CV4GDB
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Rattus norvegicus (Rat))
BDBM139900
PNG
(US8895592, 30)
Show SMILES CC(C)(C)NOc1ccc(cc1C(=O)\N=c1/sc(cn1CCC#C)C(C)(C)C)C(F)(F)F
Show InChI InChI=1S/C23H28F3N3O2S/c1-8-9-12-29-14-18(21(2,3)4)32-20(29)27-19(30)16-13-15(23(24,25)26)10-11-17(16)31-28-22(5,6)7/h1,10-11,13-14,28H,9,12H2,2-7H3/b27-20-
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US Patent
0.75n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
The CB1 and CB2 radioligand binding assays described herein are utilized to ascertain the selectivity of compounds of the present application for bin...


US Patent US8895592 (2014)


BindingDB Entry DOI: 10.7270/Q2CV4GDB
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244144
PNG
(CHEMBL4063862)
PDB
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Article
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0.770n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL




J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Rattus norvegicus (Rat))
BDBM139906
PNG
(US8895592, 37)
Show SMILES CCCCn1cc(s\c1=N/C(=O)c1cc(ccc1NNC(=O)c1cccnc1)C(F)(F)F)C(C)(C)C
Show InChI InChI=1S/C25H28F3N5O2S/c1-5-6-12-33-15-20(24(2,3)4)36-23(33)30-22(35)18-13-17(25(26,27)28)9-10-19(18)31-32-21(34)16-8-7-11-29-14-16/h7-11,13-15,31H,5-6,12H2,1-4H3,(H,32,34)/b30-23-
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US Patent
0.770n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
The CB1 and CB2 radioligand binding assays described herein are utilized to ascertain the selectivity of compounds of the present application for bin...


US Patent US8895592 (2014)


BindingDB Entry DOI: 10.7270/Q2CV4GDB
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50160023
PNG
(CHEMBL3785263)
Show SMILES Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccc(o1)C(O)=O |(-3.43,3.61,;-2.26,3.99,;-1.77,5.45,;-.23,5.43,;.5,6.42,;.23,3.96,;1.4,3.56,;-1.02,3.09,;-1.03,1.55,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.78,;5.21,-7.39,;2.66,.02,;1.76,1.24,;.3,.77,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.12,.35,;5.89,.33,;7.24,2.75,;8.76,2.91,;9.06,4.42,;7.72,5.17,;6.59,4.13,;7.54,6.7,;8.52,7.44,;6.4,7.18,)|
Show InChI InChI=1S/C31H30Cl2N4O7S/c1-15-13-19(14-16(2)27(15)33)43-12-6-7-20-21-8-9-22(32)26(25-17(3)35-37(5)18(25)4)28(21)34-29(20)30(38)36-45(41,42)24-11-10-23(44-24)31(39)40/h8-11,13-14,34H,6-7,12H2,1-5H3,(H,36,38)(H,39,40)
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0.780n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of mixture of 4- and 5-(N-(7-(1-(2-((6-(3-carboxy-4-(6-hydroxy-3-oxo-3Hxanthen-9-yl)benzamido)hexyl)amino)-2-oxoethyl)-3,5-dimethyl-1H-p...


J Med Chem 59: 2054-66 (2016)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM135903
PNG
(US8859596, 191)
Show SMILES CCCCn1nc(s\c1=N/C(=O)c1cc(ccc1NNC(=O)c1ccncc1)C(F)(F)F)C(C)(C)C
Show InChI InChI=1S/C24H27F3N6O2S/c1-5-6-13-33-22(36-21(32-33)23(2,3)4)29-20(35)17-14-16(24(25,26)27)7-8-18(17)30-31-19(34)15-9-11-28-12-10-15/h7-12,14,30H,5-6,13H2,1-4H3,(H,31,34)/b29-22-
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US Patent
0.800 -52.8n/an/an/an/an/a7.430



AbbVie Inc.

US Patent


Assay Description
HEK293 cells stably expressing human CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogeniz...


US Patent US8859596 (2014)


BindingDB Entry DOI: 10.7270/Q2W66JHC
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Rattus norvegicus (Rat))
BDBM135878
PNG
(US8859596, 165)
Show SMILES CC(C)(C)NOc1ccc(cc1C(=O)\N=c1/sc(nn1CC1CCC1)C(C)(C)C)C(F)(F)F
Show InChI InChI=1S/C23H31F3N4O2S/c1-21(2,3)19-28-30(13-14-8-7-9-14)20(33-19)27-18(31)16-12-15(23(24,25)26)10-11-17(16)32-29-22(4,5)6/h10-12,14,29H,7-9,13H2,1-6H3/b27-20-
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US Patent
0.800n/an/an/an/an/an/a7.4n/a



AbbVie Inc.

US Patent


Assay Description
HEK293 cells stably expressing rat CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized...


US Patent US8859596 (2014)


BindingDB Entry DOI: 10.7270/Q2W66JHC
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Rattus norvegicus (Rat))
BDBM135857
PNG
(US8859596, 144)
Show SMILES CCCCn1nc(s\c1=N/C(=O)c1cc(ccc1ONC(C)C)C(F)(F)F)C(C)(C)C
Show InChI InChI=1S/C21H29F3N4O2S/c1-7-8-11-28-19(31-18(26-28)20(4,5)6)25-17(29)15-12-14(21(22,23)24)9-10-16(15)30-27-13(2)3/h9-10,12-13,27H,7-8,11H2,1-6H3/b25-19-
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US Patent
0.800n/an/an/an/an/an/a7.4n/a



AbbVie Inc.

US Patent


Assay Description
HEK293 cells stably expressing rat CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized...


US Patent US8859596 (2014)


BindingDB Entry DOI: 10.7270/Q2W66JHC
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM139902
PNG
(US8895592, 32)
Show SMILES CCCCn1cc(s\c1=N/C(=O)c1cc(ccc1OCC(C)(C)O)C(F)(F)F)C(C)(C)C
Show InChI InChI=1S/C23H31F3N2O3S/c1-7-8-11-28-13-18(21(2,3)4)32-20(28)27-19(29)16-12-15(23(24,25)26)9-10-17(16)31-14-22(5,6)30/h9-10,12-13,30H,7-8,11,14H2,1-6H3/b27-20-
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US Patent
0.820n/an/an/an/an/an/an/an/a



AbbVie Inc.

US Patent


Assay Description
The CB1 and CB2 radioligand binding assays described herein are utilized to ascertain the selectivity of compounds of the present application for bin...


US Patent US8895592 (2014)


BindingDB Entry DOI: 10.7270/Q2CV4GDB
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Rattus norvegicus (Rat))
BDBM135900
PNG
(US8859596, 188)
Show SMILES CCCCn1nc(s\c1=N/C(=O)c1cc(ccc1ON=C(N)C1CC1)C(F)(F)F)C(C)(C)C |w:19.20|
Show InChI InChI=1S/C22H28F3N5O2S/c1-5-6-11-30-20(33-19(28-30)21(2,3)4)27-18(31)15-12-14(22(23,24)25)9-10-16(15)32-29-17(26)13-7-8-13/h9-10,12-13H,5-8,11H2,1-4H3,(H2,26,29)/b27-20-
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0.900n/an/an/an/an/an/a7.4n/a



AbbVie Inc.

US Patent


Assay Description
HEK293 cells stably expressing rat CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized...


US Patent US8859596 (2014)


BindingDB Entry DOI: 10.7270/Q2W66JHC
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Rattus norvegicus (Rat))
BDBM135903
PNG
(US8859596, 191)
Show SMILES CCCCn1nc(s\c1=N/C(=O)c1cc(ccc1NNC(=O)c1ccncc1)C(F)(F)F)C(C)(C)C
Show InChI InChI=1S/C24H27F3N6O2S/c1-5-6-13-33-22(36-21(32-33)23(2,3)4)29-20(35)17-14-16(24(25,26)27)7-8-18(17)30-31-19(34)15-9-11-28-12-10-15/h7-12,14,30H,5-6,13H2,1-4H3,(H,31,34)/b29-22-
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0.900n/an/an/an/an/an/a7.4n/a



AbbVie Inc.

US Patent


Assay Description
HEK293 cells stably expressing rat CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized...


US Patent US8859596 (2014)


BindingDB Entry DOI: 10.7270/Q2W66JHC
More data for this
Ligand-Target Pair
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