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Compile Data Set for Download or QSAR

Found 4289 hits with Last Name = 'liu' and Initial = 'b'   
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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM200
PNG
((2S)-N-[(2S,3R,5S)-3-hydroxy-5-[(2S)-3-methyl-2-{[...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@H](C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C)Cc1ccccc1
Show InChI InChI=1/C44H58N8O5/c1-30(2)39(49-43(56)51(5)28-34-21-13-15-23-45-34)41(54)47-36(25-32-17-9-7-10-18-32)27-38(53)37(26-33-19-11-8-12-20-33)48-42(55)40(31(3)4)50-44(57)52(6)29-35-22-14-16-24-46-35/h7-24,30-31,36-40,53H,25-29H2,1-6H3,(H,47,54)(H,48,55)(H,49,56)(H,50,57)/t36-,37-,38+,39-,40-/s2
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0.00400 -66.1n/an/an/an/an/a6.230



NCI-FCRDC



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P...


J Am Chem Soc 116: 847-55 (1994)


Article DOI: 10.1021/jm0305568
BindingDB Entry DOI: 10.7270/Q2KK98Z1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM200
PNG
((2S)-N-[(2S,3R,5S)-3-hydroxy-5-[(2S)-3-methyl-2-{[...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@H](C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C)Cc1ccccc1
Show InChI InChI=1/C44H58N8O5/c1-30(2)39(49-43(56)51(5)28-34-21-13-15-23-45-34)41(54)47-36(25-32-17-9-7-10-18-32)27-38(53)37(26-33-19-11-8-12-20-33)48-42(55)40(31(3)4)50-44(57)52(6)29-35-22-14-16-24-46-35/h7-24,30-31,36-40,53H,25-29H2,1-6H3,(H,47,54)(H,48,55)(H,49,56)(H,50,57)/t36-,37-,38+,39-,40-/s2
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0.00400 -66.1n/an/an/an/an/a4.730



NCI-FCRDC



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P...


J Am Chem Soc 116: 847-55 (1994)


Article DOI: 10.1021/jm0305568
BindingDB Entry DOI: 10.7270/Q2KK98Z1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50208446
PNG
(CHEMBL3884161)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CCCOc2ccc(=O)n(n2)-c2cc(Cl)ccc2Cl)CC1
Show InChI InChI=1S/C25H23Cl2FN4O3/c26-17-2-5-20(27)21(14-17)32-24(33)7-6-23(29-32)34-13-1-10-31-11-8-16(9-12-31)25-19-4-3-18(28)15-22(19)35-30-25/h2-7,14-16H,1,8-13H2
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0.0100n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analy...


Eur J Med Chem 124: 713-728 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.008
BindingDB Entry DOI: 10.7270/Q2SQ92C5
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM198
PNG
((2S)-N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[(2S)-3-meth...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C
Show InChI InChI=1/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-21-13-15-23-45-33)41(55)47-35(25-31-17-9-7-10-18-31)39(53)40(54)36(26-32-19-11-8-12-20-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-22-14-16-24-46-34/h7-24,29-30,35-40,53-54H,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37-,38-,39-,40-/s2
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0.0110 -63.6n/an/an/an/an/a4.730



NCI-FCRDC



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P...


J Am Chem Soc 116: 847-55 (1994)


Article DOI: 10.1021/jm0305568
BindingDB Entry DOI: 10.7270/Q2KK98Z1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM198
PNG
((2S)-N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[(2S)-3-meth...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C
Show InChI InChI=1/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-21-13-15-23-45-33)41(55)47-35(25-31-17-9-7-10-18-31)39(53)40(54)36(26-32-19-11-8-12-20-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-22-14-16-24-46-34/h7-24,29-30,35-40,53-54H,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37-,38-,39-,40-/s2
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0.0110 -63.6n/an/an/an/an/a6.230



NCI-FCRDC



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P...


J Am Chem Soc 116: 847-55 (1994)


Article DOI: 10.1021/jm0305568
BindingDB Entry DOI: 10.7270/Q2KK98Z1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM199
PNG
((2S)-N-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(2S)-3-meth...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C
Show InChI InChI=1/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-21-13-15-23-45-33)41(55)47-35(25-31-17-9-7-10-18-31)39(53)40(54)36(26-32-19-11-8-12-20-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-22-14-16-24-46-34/h7-24,29-30,35-40,53-54H,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37-,38-,39-,40+/s2
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0.0120 -63.4n/an/an/an/an/a6.230



NCI-FCRDC



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P...


J Am Chem Soc 116: 847-55 (1994)


Article DOI: 10.1021/jm0305568
BindingDB Entry DOI: 10.7270/Q2KK98Z1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM199
PNG
((2S)-N-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(2S)-3-meth...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C
Show InChI InChI=1/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-21-13-15-23-45-33)41(55)47-35(25-31-17-9-7-10-18-31)39(53)40(54)36(26-32-19-11-8-12-20-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-22-14-16-24-46-34/h7-24,29-30,35-40,53-54H,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37-,38-,39-,40+/s2
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0.0120 -63.4n/an/an/an/an/a4.730



NCI-FCRDC



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P...


J Am Chem Soc 116: 847-55 (1994)


Article DOI: 10.1021/jm0305568
BindingDB Entry DOI: 10.7270/Q2KK98Z1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50208470
PNG
(CHEMBL3885003)
Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CCCOc2ccc(=O)n(n2)-c2ccc(Cl)c(Cl)c2)CC1
Show InChI InChI=1S/C25H24Cl2FN3O3/c26-21-7-6-20(16-22(21)27)31-24(32)9-8-23(29-31)34-15-1-12-30-13-10-18(11-14-30)25(33)17-2-4-19(28)5-3-17/h2-9,16,18H,1,10-15H2
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0.0200n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting analy...


Eur J Med Chem 124: 713-728 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.008
BindingDB Entry DOI: 10.7270/Q2SQ92C5
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM197
PNG
((2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S)-3-meth...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C
Show InChI InChI=1/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-21-13-15-23-45-33)41(55)47-35(25-31-17-9-7-10-18-31)39(53)40(54)36(26-32-19-11-8-12-20-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-22-14-16-24-46-34/h7-24,29-30,35-40,53-54H,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37-,38-,39+,40+/s2
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0.112 -57.7n/an/an/an/an/a4.730



NCI-FCRDC



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P...


J Am Chem Soc 116: 847-55 (1994)


Article DOI: 10.1021/jm0305568
BindingDB Entry DOI: 10.7270/Q2KK98Z1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM197
PNG
((2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S)-3-meth...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C
Show InChI InChI=1/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-21-13-15-23-45-33)41(55)47-35(25-31-17-9-7-10-18-31)39(53)40(54)36(26-32-19-11-8-12-20-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-22-14-16-24-46-34/h7-24,29-30,35-40,53-54H,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37-,38-,39+,40+/s2
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0.112 -57.7n/an/an/an/an/a6.230



NCI-FCRDC



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P...


J Am Chem Soc 116: 847-55 (1994)


Article DOI: 10.1021/jm0305568
BindingDB Entry DOI: 10.7270/Q2KK98Z1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50001885
PNG
((risperidone)3-{2-[4-(6-Fluoro-benzo[d]isoxazol-3-...)
Show SMILES Cc1nc2CCCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12
Show InChI InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
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0.180n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting ana...


Eur J Med Chem 124: 713-728 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.008
BindingDB Entry DOI: 10.7270/Q2SQ92C5
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50208451
PNG
(CHEMBL3885471)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CCCOc2ccc(=O)n(n2)-c2cccc(Cl)c2Cl)CC1
Show InChI InChI=1S/C25H23Cl2FN4O3/c26-19-3-1-4-20(24(19)27)32-23(33)8-7-22(29-32)34-14-2-11-31-12-9-16(10-13-31)25-18-6-5-17(28)15-21(18)35-30-25/h1,3-8,15-16H,2,9-14H2
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0.200n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatum incubated for 30 mins by liquid scintillation counting analysi...


Eur J Med Chem 124: 713-728 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.008
BindingDB Entry DOI: 10.7270/Q2SQ92C5
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50208447
PNG
(CHEMBL3883955)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CCCOc2ccc(=O)n(n2)-c2c(F)cccc2F)CC1
Show InChI InChI=1S/C25H23F3N4O3/c26-17-5-6-18-21(15-17)35-30-24(18)16-9-12-31(13-10-16)11-2-14-34-22-7-8-23(33)32(29-22)25-19(27)3-1-4-20(25)28/h1,3-8,15-16H,2,9-14H2
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0.300n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting ana...


Eur J Med Chem 124: 713-728 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.008
BindingDB Entry DOI: 10.7270/Q2SQ92C5
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50126960
PNG
(CHEMBL3629116)
Show SMILES ON(C(=O)SCC(NC(=O)CCC(NCCC(=O)OCCNC(=O)CCNC(=O)CC(=O)NCCNC(=O)CC(=O)NCCC(=O)NCCOC(=O)CCNC(CCC(=O)NC(CSC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O)C(O)=O)C(=O)NCC(O)=O)c1ccc(Br)cc1
Show InChI InChI=1/C58H78Br2N14O26S2/c59-33-1-5-35(6-2-33)73(97)57(95)101-31-39(53(89)69-29-49(83)84)71-43(77)11-9-37(55(91)92)61-19-15-51(87)99-25-23-67-41(75)13-17-63-45(79)27-47(81)65-21-22-66-48(82)28-46(80)64-18-14-42(76)68-24-26-100-52(88)16-20-62-38(56(93)94)10-12-44(78)72-40(54(90)70-30-50(85)86)32-102-58(96)74(98)36-7-3-34(60)4-8-36/h1-8,37-40,61-62,97-98H,9-32H2,(H,63,79)(H,64,80)(H,65,81)(H,66,82)(H,67,75)(H,68,76)(H,69,89)(H,70,90)(H,71,77)(H,72,78)(H,83,84)(H,85,86)(H,91,92)(H,93,94)
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0.300n/an/an/an/an/an/an/an/a



Chengdu University

Curated by ChEMBL


Assay Description
Inhibition of 6-His tagged recombinant human glyoxalase 1 transfected in Escherichia coli BL21 (DE3) assessed as S-D-lactoylglutathione formation by ...


Bioorg Med Chem Lett 25: 4724-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.055
BindingDB Entry DOI: 10.7270/Q26H4K7B
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Rattus norvegicus (Rat))
BDBM133287
PNG
(US8846730, 40)
Show SMILES CC(C)(C)OC(=O)NNc1ccc(cc1C(=O)\N=c1\sc(cn1C[C@H]1CCCO1)C(C)(C)C)C(F)(F)F
Show InChI InChI=1S/C25H33F3N4O4S/c1-23(2,3)19-14-32(13-16-8-7-11-35-16)21(37-19)29-20(33)17-12-15(25(26,27)28)9-10-18(17)30-31-22(34)36-24(4,5)6/h9-10,12,14,16,30H,7-8,11,13H2,1-6H3,(H,31,34)/b29-21+/t16-/m1/s1
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US Patent
0.300 -55.3n/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 US8846730 (2014)


BindingDB Entry DOI: 10.7270/Q2028Q6Q
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
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM133313
PNG
(US8846730, 79)
Show SMILES CC(C)NOc1ccc(cc1C(=O)\N=c1/sc(cn1C[C@H]1CCCO1)C(C)(C)C)C(F)(F)F
Show InChI InChI=1S/C23H30F3N3O3S/c1-14(2)28-32-18-9-8-15(23(24,25)26)11-17(18)20(30)27-21-29(12-16-7-6-10-31-16)13-19(33-21)22(3,4)5/h8-9,11,13-14,16,28H,6-7,10,12H2,1-5H3/b27-21-/t16-/m1/s1
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0.300 -55.3n/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 US8846730 (2014)


BindingDB Entry DOI: 10.7270/Q2028Q6Q
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Rattus norvegicus (Rat))
BDBM133276
PNG
(US8846730, 23)
Show SMILES CC(C)(C)c1cn(C[C@H]2CCCO2)\c(=N\C(=O)c2cc(ccc2OC[C@@H]2CCCO2)C(F)(F)F)s1
Show InChI InChI=1S/C25H31F3N2O4S/c1-24(2,3)21-14-30(13-17-6-4-10-32-17)23(35-21)29-22(31)19-12-16(25(26,27)28)8-9-20(19)34-15-18-7-5-11-33-18/h8-9,12,14,17-18H,4-7,10-11,13,15H2,1-3H3/b29-23-/t17-,18+/m1/s1
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0.300 -55.3n/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 US8846730 (2014)


BindingDB Entry DOI: 10.7270/Q2028Q6Q
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Rattus norvegicus (Rat))
BDBM133307
PNG
(US8846730, 72)
Show SMILES CC(C)(C)C(=O)COc1ccc(cc1C(=O)\N=c1/sc(cn1C[C@H]1CCCO1)C(C)(C)C)C(F)(F)F
Show InChI InChI=1S/C26H33F3N2O4S/c1-24(2,3)20(32)15-35-19-10-9-16(26(27,28)29)12-18(19)22(33)30-23-31(13-17-8-7-11-34-17)14-21(36-23)25(4,5)6/h9-10,12,14,17H,7-8,11,13,15H2,1-6H3/b30-23-/t17-/m1/s1
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0.300 -55.3n/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 US8846730 (2014)


BindingDB Entry DOI: 10.7270/Q2028Q6Q
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
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50208441
PNG
(CHEMBL3885254)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CCCOc2ccc(=O)n(n2)-c2ccc(Cl)cc2Cl)CC1
Show InChI InChI=1S/C25H23Cl2FN4O3/c26-17-2-5-21(20(27)14-17)32-24(33)7-6-23(29-32)34-13-1-10-31-11-8-16(9-12-31)25-19-4-3-18(28)15-22(19)35-30-25/h2-7,14-16H,1,8-13H2
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0.400n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting ana...


Eur J Med Chem 124: 713-728 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.008
BindingDB Entry DOI: 10.7270/Q2SQ92C5
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50208441
PNG
(CHEMBL3885254)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CCCOc2ccc(=O)n(n2)-c2ccc(Cl)cc2Cl)CC1
Show InChI InChI=1S/C25H23Cl2FN4O3/c26-17-2-5-21(20(27)14-17)32-24(33)7-6-23(29-32)34-13-1-10-31-11-8-16(9-12-31)25-19-4-3-18(28)15-22(19)35-30-25/h2-7,14-16H,1,8-13H2
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0.400n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatum incubated for 30 mins by liquid scintillation counting analysi...


Eur J Med Chem 124: 713-728 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.008
BindingDB Entry DOI: 10.7270/Q2SQ92C5
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
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM133287
PNG
(US8846730, 40)
Show SMILES CC(C)(C)OC(=O)NNc1ccc(cc1C(=O)\N=c1\sc(cn1C[C@H]1CCCO1)C(C)(C)C)C(F)(F)F
Show InChI InChI=1S/C25H33F3N4O4S/c1-23(2,3)19-14-32(13-16-8-7-11-35-16)21(37-19)29-20(33)17-12-15(25(26,27)28)9-10-18(17)30-31-22(34)36-24(4,5)6/h9-10,12,14,16,30H,7-8,11,13H2,1-6H3,(H,31,34)/b29-21+/t16-/m1/s1
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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 US8846730 (2014)


BindingDB Entry DOI: 10.7270/Q2028Q6Q
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50343621
PNG
(1-(1,3-Benzodioxol-5-ylmethyl)-4-(4-nitrobenzyl)pi...)
Show SMILES [O-][N+](=O)c1ccc(CN2CCN(Cc3ccc4OCOc4c3)CC2)cc1
Show InChI InChI=1S/C19H21N3O4/c23-22(24)17-4-1-15(2-5-17)12-20-7-9-21(10-8-20)13-16-3-6-18-19(11-16)26-14-25-18/h1-6,11H,7-10,12-14H2
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0.430n/an/an/an/an/an/an/an/a



Key Laboratory of Radiopharmaceuticals (Beijing Normal University)

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]pentazocine from sigma 1 receptor in rat brain membranes by competitive binding assay


Bioorg Med Chem 19: 2911-7 (2011)


Article DOI: 10.1016/j.bmc.2011.03.037
BindingDB Entry DOI: 10.7270/Q2QJ7HN1
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Rattus norvegicus (Rat))
BDBM9807
PNG
(US8846730, 50)
Show SMILES CC(C)(O)CCOc1ccc(cc1C(=O)\N=c1/sc(cn1C[C@H]1CCCO1)C(C)(C)C)C(F)(F)F
Show InChI InChI=1S/C25H33F3N2O4S/c1-23(2,3)20-15-30(14-17-7-6-11-33-17)22(35-20)29-21(31)18-13-16(25(26,27)28)8-9-19(18)34-12-10-24(4,5)32/h8-9,13,15,17,32H,6-7,10-12,14H2,1-5H3/b29-22-/t17-/m1/s1
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0.5 -54.0n/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 US8846730 (2014)


BindingDB Entry DOI: 10.7270/Q2028Q6Q
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50208451
PNG
(CHEMBL3885471)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CCCOc2ccc(=O)n(n2)-c2cccc(Cl)c2Cl)CC1
Show InChI InChI=1S/C25H23Cl2FN4O3/c26-19-3-1-4-20(24(19)27)32-23(33)8-7-22(29-32)34-14-2-11-31-12-9-16(10-13-31)25-18-6-5-17(28)15-21(18)35-30-25/h1,3-8,15-16H,2,9-14H2
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0.5n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting ana...


Eur J Med Chem 124: 713-728 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.008
BindingDB Entry DOI: 10.7270/Q2SQ92C5
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50208447
PNG
(CHEMBL3883955)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CCCOc2ccc(=O)n(n2)-c2c(F)cccc2F)CC1
Show InChI InChI=1S/C25H23F3N4O3/c26-17-5-6-18-21(15-17)35-30-24(18)16-9-12-31(13-10-16)11-2-14-34-22-7-8-23(33)32(29-22)25-19(27)3-1-4-20(25)28/h1,3-8,15-16H,2,9-14H2
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0.5n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]lysergic acid diethylamide from human recombinant 5-HT6 receptor expressed in CHO cell membranes for 30 mins by liquid scintillat...


Eur J Med Chem 124: 713-728 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.008
BindingDB Entry DOI: 10.7270/Q2SQ92C5
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50208442
PNG
(CHEMBL3884733)
Show SMILES Fc1ccc(c(F)c1)-n1nc(OCCCN2CCC(CC2)c2noc3cc(F)ccc23)ccc1=O
Show InChI InChI=1S/C25H23F3N4O3/c26-17-3-5-21(20(28)14-17)32-24(33)7-6-23(29-32)34-13-1-10-31-11-8-16(9-12-31)25-19-4-2-18(27)15-22(19)35-30-25/h2-7,14-16H,1,8-13H2
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0.5n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting ana...


Eur J Med Chem 124: 713-728 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.008
BindingDB Entry DOI: 10.7270/Q2SQ92C5
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50208447
PNG
(CHEMBL3883955)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CCCOc2ccc(=O)n(n2)-c2c(F)cccc2F)CC1
Show InChI InChI=1S/C25H23F3N4O3/c26-17-5-6-18-21(15-17)35-30-24(18)16-9-12-31(13-10-16)11-2-14-34-22-7-8-23(33)32(29-22)25-19(27)3-1-4-20(25)28/h1,3-8,15-16H,2,9-14H2
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0.5n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatum incubated for 30 mins by liquid scintillation counting analysi...


Eur J Med Chem 124: 713-728 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.008
BindingDB Entry DOI: 10.7270/Q2SQ92C5
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
Cannabinoid receptor 2


(Rattus norvegicus (Rat))
BDBM133313
PNG
(US8846730, 79)
Show SMILES CC(C)NOc1ccc(cc1C(=O)\N=c1/sc(cn1C[C@H]1CCCO1)C(C)(C)C)C(F)(F)F
Show InChI InChI=1S/C23H30F3N3O3S/c1-14(2)28-32-18-9-8-15(23(24,25)26)11-17(18)20(30)27-21-29(12-16-7-6-10-31-16)13-19(33-21)22(3,4)5/h8-9,11,13-14,16,28H,6-7,10,12H2,1-5H3/b27-21-/t16-/m1/s1
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0.5 -54.0n/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 US8846730 (2014)


BindingDB Entry DOI: 10.7270/Q2028Q6Q
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Rattus norvegicus (Rat))
BDBM133315
PNG
(US8846730, 81)
Show SMILES C[C@@H](O)COc1ccc(cc1C(=O)\N=c1/sc(cn1C[C@H]1CCCO1)C(C)(C)C)C(F)(F)F
Show InChI InChI=1S/C23H29F3N2O4S/c1-14(29)13-32-18-8-7-15(23(24,25)26)10-17(18)20(30)27-21-28(11-16-6-5-9-31-16)12-19(33-21)22(2,3)4/h7-8,10,12,14,16,29H,5-6,9,11,13H2,1-4H3/b27-21-/t14-,16-/m1/s1
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0.5 -54.0n/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 US8846730 (2014)


BindingDB Entry DOI: 10.7270/Q2028Q6Q
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM133276
PNG
(US8846730, 23)
Show SMILES CC(C)(C)c1cn(C[C@H]2CCCO2)\c(=N\C(=O)c2cc(ccc2OC[C@@H]2CCCO2)C(F)(F)F)s1
Show InChI InChI=1S/C25H31F3N2O4S/c1-24(2,3)21-14-30(13-17-6-4-10-32-17)23(35-21)29-22(31)19-12-16(25(26,27)28)8-9-20(19)34-15-18-7-5-11-33-18/h8-9,12,14,17-18H,4-7,10-11,13,15H2,1-3H3/b29-23-/t17-,18+/m1/s1
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US Patent
0.5 -54.0n/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 US8846730 (2014)


BindingDB Entry DOI: 10.7270/Q2028Q6Q
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM133316
PNG
(US8846730, 83)
Show SMILES CC(C)(C)c1cn(CC2CCCO2)\c(=N\C(=O)c2cc(ccc2ON=C2CCCC2)C(F)(F)F)s1
Show InChI InChI=1/C25H30F3N3O3S/c1-24(2,3)21-15-31(14-18-9-6-12-33-18)23(35-21)29-22(32)19-13-16(25(26,27)28)10-11-20(19)34-30-17-7-4-5-8-17/h10-11,13,15,18H,4-9,12,14H2,1-3H3/b29-23-
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US Patent
0.5 -54.0n/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 US8846730 (2014)


BindingDB Entry DOI: 10.7270/Q2028Q6Q
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Rattus norvegicus (Rat))
BDBM133275
PNG
(US8846730, 22)
Show SMILES CC(C)(C)c1cn(C[C@H]2CCCO2)\c(=N\C(=O)c2cc(ccc2OC[C@H]2CCCO2)C(F)(F)F)s1
Show InChI InChI=1S/C25H31F3N2O4S/c1-24(2,3)21-14-30(13-17-6-4-10-32-17)23(35-21)29-22(31)19-12-16(25(26,27)28)8-9-20(19)34-15-18-7-5-11-33-18/h8-9,12,14,17-18H,4-7,10-11,13,15H2,1-3H3/b29-23-/t17-,18-/m1/s1
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US Patent
0.5 -54.0n/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 US8846730 (2014)


BindingDB Entry DOI: 10.7270/Q2028Q6Q
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Rattus norvegicus (Rat))
BDBM133308
PNG
(US8846730, 73)
Show SMILES CC(COc1ccc(cc1C(=O)\N=c1/sc(cn1C[C@H]1CCCO1)C(C)(C)C)C(F)(F)F)=NO
Show InChI InChI=1S/C23H28F3N3O4S/c1-14(28-31)13-33-18-8-7-15(23(24,25)26)10-17(18)20(30)27-21-29(11-16-6-5-9-32-16)12-19(34-21)22(2,3)4/h7-8,10,12,16,31H,5-6,9,11,13H2,1-4H3/b27-21-,28-14+/t16-/m1/s1
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US Patent
0.5 -54.0n/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 US8846730 (2014)


BindingDB Entry DOI: 10.7270/Q2028Q6Q
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50259004
PNG
(1'-[4-Fluorobenzyl]-3H-spiro[[2]benzofuran-1,4'pip...)
Show SMILES Fc1ccc(CN2CCC3(CC2)OCc2ccccc32)cc1
Show InChI InChI=1S/C19H20FNO/c20-17-7-5-15(6-8-17)13-21-11-9-19(10-12-21)18-4-2-1-3-16(18)14-22-19/h1-8H,9-14H2
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Article
PubMed
0.580n/an/an/an/an/an/an/an/a



Key Laboratory of Radiopharmaceuticals Beijing Normal University

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]pentazocine from rat brain sigma1 receptor by competitive binding assay


J Med Chem 56: 3478-91 (2013)


Article DOI: 10.1021/jm301734g
BindingDB Entry DOI: 10.7270/Q28W3FN3
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Rattus norvegicus (Rat))
BDBM9651
PNG
(US8846730, 4)
Show SMILES CC(C)(C)c1cn(C[C@H]2CCCO2)\c(=N\C(=O)c2cc(ccc2OC[C@@H]2CCCCN2)C(F)(F)F)s1
Show InChI InChI=1S/C26H34F3N3O3S/c1-25(2,3)22-15-32(14-19-8-6-12-34-19)24(36-22)31-23(33)20-13-17(26(27,28)29)9-10-21(20)35-16-18-7-4-5-11-30-18/h9-10,13,15,18-19,30H,4-8,11-12,14,16H2,1-3H3/b31-24-/t18-,19+/m0/s1
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US Patent
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 US8846730 (2014)


BindingDB Entry DOI: 10.7270/Q2028Q6Q
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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US Patent
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))
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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US Patent
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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US Patent
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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US Patent
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
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50058020
PNG
(4-[1-((E)-3-Iodo-allyl)-piperidin-4-ylmethoxy]-ben...)
Show SMILES I\C=C\CN1CCC(COc2ccc(cc2)C#N)CC1
Show InChI InChI=1S/C16H19IN2O/c17-8-1-9-19-10-6-15(7-11-19)13-20-16-4-2-14(12-18)3-5-16/h1-5,8,15H,6-7,9-11,13H2/b8-1+
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0.670n/an/an/an/an/an/an/an/a



Key Laboratory of Radiopharmaceuticals Beijing Normal University

Curated by ChEMBL


Assay Description
Binding affinity to human brain sigma1 receptor


J Med Chem 56: 3478-91 (2013)


Article DOI: 10.1021/jm301734g
BindingDB Entry DOI: 10.7270/Q28W3FN3
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM9652
PNG
(US8846730, 5)
Show SMILES CN1CCCC[C@H]1COc1ccc(cc1C(=O)\N=c1/sc(cn1C[C@H]1CCCO1)C(C)(C)C)C(F)(F)F
Show InChI InChI=1S/C27H36F3N3O3S/c1-26(2,3)23-16-33(15-20-9-7-13-35-20)25(37-23)31-24(34)21-14-18(27(28,29)30)10-11-22(21)36-17-19-8-5-6-12-32(19)4/h10-11,14,16,19-20H,5-9,12-13,15,17H2,1-4H3/b31-25-/t19-,20+/m0/s1
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US Patent
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 US8846730 (2014)


BindingDB Entry DOI: 10.7270/Q2028Q6Q
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM9651
PNG
(US8846730, 4)
Show SMILES CC(C)(C)c1cn(C[C@H]2CCCO2)\c(=N\C(=O)c2cc(ccc2OC[C@@H]2CCCCN2)C(F)(F)F)s1
Show InChI InChI=1S/C26H34F3N3O3S/c1-25(2,3)22-15-32(14-19-8-6-12-34-19)24(36-22)31-23(33)20-13-17(26(27,28)29)9-10-21(20)35-16-18-7-4-5-11-30-18/h9-10,13,15,18-19,30H,4-8,11-12,14,16H2,1-3H3/b31-24-/t18-,19+/m0/s1
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US Patent
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 US8846730 (2014)


BindingDB Entry DOI: 10.7270/Q2028Q6Q
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50208446
PNG
(CHEMBL3884161)
Show SMILES Fc1ccc2c(noc2c1)C1CCN(CCCOc2ccc(=O)n(n2)-c2cc(Cl)ccc2Cl)CC1
Show InChI InChI=1S/C25H23Cl2FN4O3/c26-17-2-5-20(27)21(14-17)32-24(33)7-6-23(29-32)34-13-1-10-31-11-8-16(9-12-31)25-19-4-3-18(28)15-22(19)35-30-25/h2-7,14-16H,1,8-13H2
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0.700n/an/an/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H] ketanserin from 5-HT2A receptor in Sprague-Dawley rat cerebral cortex incubated for 30 mins by liquid scintillation counting ana...


Eur J Med Chem 124: 713-728 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.008
BindingDB Entry DOI: 10.7270/Q2SQ92C5
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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US Patent
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
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