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Compile Data Set for Download or QSAR

Found 40450 hits with Last Name = 'li' 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=1S/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-/m0/s1
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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=1S/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-/m0/s1
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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)
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50110577
PNG
(2-(2-((dimethylamino)methyl)phenylthio)-5-iodoanil...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1N
Show InChI InChI=1S/C15H17IN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3
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0.0100n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of [125I]IPT uptake at SERT (unknown origin) expressed in LLC-PK1 cell membranes


Bioorg Med Chem Lett 23: 869-72 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.043
BindingDB Entry DOI: 10.7270/Q2V989DM
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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0.0100n/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=1S/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-/m0/s1
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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)
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=1S/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-/m0/s1
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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)
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=1S/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+/m0/s1
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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)
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=1S/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+/m0/s1
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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)
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50110577
PNG
(2-(2-((dimethylamino)methyl)phenylthio)-5-iodoanil...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1N
Show InChI InChI=1S/C15H17IN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3
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0.0130n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity to SERT (unknown origin)


Bioorg Med Chem Lett 23: 869-72 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.043
BindingDB Entry DOI: 10.7270/Q2V989DM
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM50325767
PNG
(3-(2'-chlorobiphenyl-3-yl)-1H-pyrazole-1-carboxami...)
Show SMILES NC(=O)n1ccc(n1)-c1cccc(c1)-c1ccccc1Cl
Show InChI InChI=1S/C16H12ClN3O/c17-14-7-2-1-6-13(14)11-4-3-5-12(10-11)15-8-9-20(19-15)16(18)21/h1-10H,(H2,18,21)
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0.0180n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Nav 1.7 channel by electrophysiology


Bioorg Med Chem Lett 20: 5480-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.080
BindingDB Entry DOI: 10.7270/Q2PV6KJX
More data for this
Ligand-Target Pair
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
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50004808
PNG
(3-Benzyl-8-[4-(4-fluoro-phenyl)-4-oxo-butyl]-1-phe...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CN(Cc1ccccc1)C2=O)c1ccccc1
Show InChI InChI=1S/C30H32FN3O2/c31-26-15-13-25(14-16-26)28(35)12-7-19-32-20-17-30(18-21-32)29(36)33(22-24-8-3-1-4-9-24)23-34(30)27-10-5-2-6-11-27/h1-6,8-11,13-16H,7,12,17-23H2
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0.0230n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from dopamine receptor D2


J Med Chem 35: 423-30 (1992)


Article DOI: 10.1021/jm00081a002
BindingDB Entry DOI: 10.7270/Q2B85725
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50004801
PNG
(3-(3-Fluoro-benzyl)-8-[4-(4-fluoro-phenyl)-4-oxo-b...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CN(Cc1cccc(F)c1)C2=O)c1ccccc1
Show InChI InChI=1S/C30H31F2N3O2/c31-25-13-11-24(12-14-25)28(36)10-5-17-33-18-15-30(16-19-33)29(37)34(21-23-6-4-7-26(32)20-23)22-35(30)27-8-2-1-3-9-27/h1-4,6-9,11-14,20H,5,10,15-19,21-22H2
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0.0230n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from dopamine receptor D2


J Med Chem 35: 423-30 (1992)


Article DOI: 10.1021/jm00081a002
BindingDB Entry DOI: 10.7270/Q2B85725
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM209866
PNG
(PF-06651600 | US9617258, Example 5)
Show SMILES C[C@H]1CC[C@H](CN1C(=O)C=C)Nc1ncnc2[nH]ccc12
Show InChI InChI=1S/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/m0/s1
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0.0269n/an/an/an/an/an/a7.5n/a



Pfizer Worldwide R&D



Assay Description
Assay buffer was 20 mM HEPES, pH 7.5, 10 mM MgCl2, 0.01% BSA, 1 mM DTT, 0.0005% Tween 20, and 2% DMSO. Inactivation kinetic reactions were performed ...


ACS Chem Biol 11: 3442-3451 (2016)


Article DOI: 10.1021/acschembio.6b00677
BindingDB Entry DOI: 10.7270/Q2PN94F8
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50004819
PNG
(8-[4-(4-Fluoro-phenyl)-4-oxo-butyl]-1-phenyl-3-pro...)
Show SMILES CCCN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
Show InChI InChI=1S/C26H32FN3O2/c1-2-16-29-20-30(23-7-4-3-5-8-23)26(25(29)32)14-18-28(19-15-26)17-6-9-24(31)21-10-12-22(27)13-11-21/h3-5,7-8,10-13H,2,6,9,14-20H2,1H3
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0.0290n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from dopamine receptor D2


J Med Chem 35: 423-30 (1992)


Article DOI: 10.1021/jm00081a002
BindingDB Entry DOI: 10.7270/Q2B85725
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Candida albicans)
BDBM50049905
PNG
(7-(1-Ethyl-propyl)-8-methyl-7H-pyrrolo[3,2-f]quina...)
Show SMILES CCC(CC)n1c(C)cc2c1ccc1nc(N)nc(N)c21
Show InChI InChI=1S/C16H21N5/c1-4-10(5-2)21-9(3)8-11-13(21)7-6-12-14(11)15(17)20-16(18)19-12/h6-8,10H,4-5H2,1-3H3,(H4,17,18,19,20)
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0.0300n/an/an/an/an/an/an/an/a



Oregon Health& Science University

Curated by ChEMBL


Assay Description
Competitive inhibition of Candida albicans DHFR preincubated for 2 mins followed by substrate addition in presence of dihydrofolate


Medchemcomm 6: 510-520 (2015)


Article DOI: 10.1039/c4md00485j
BindingDB Entry DOI: 10.7270/Q2QN68NS
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50425189
PNG
(CHEMBL2314217)
Show SMILES CN(C)Cc1cc(I)ccc1Sc1ccccc1CO
Show InChI InChI=1S/C16H18INOS/c1-18(2)10-13-9-14(17)7-8-16(13)20-15-6-4-3-5-12(15)11-19/h3-9,19H,10-11H2,1-2H3
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0.0300n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of [125I]IDAM uptake at SERT (unknown origin) expressed in LLC-PK1 cell membranes


Bioorg Med Chem Lett 23: 869-72 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.043
BindingDB Entry DOI: 10.7270/Q2V989DM
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50004817
PNG
(8-[4-(4-Fluoro-phenyl)-4-oxo-butyl]-3-(2-methyl-be...)
Show SMILES Cc1ccccc1CN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
Show InChI InChI=1S/C31H34FN3O2/c1-24-8-5-6-9-26(24)22-34-23-35(28-10-3-2-4-11-28)31(30(34)37)17-20-33(21-18-31)19-7-12-29(36)25-13-15-27(32)16-14-25/h2-6,8-11,13-16H,7,12,17-23H2,1H3
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0.0330n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from dopamine receptor D2


J Med Chem 35: 423-30 (1992)


Article DOI: 10.1021/jm00081a002
BindingDB Entry DOI: 10.7270/Q2B85725
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50004803
PNG
(8-[4-(4-Fluoro-phenyl)-4-oxo-butyl]-3-phenethyl-1-...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CN(CCc1ccccc1)C2=O)c1ccccc1
Show InChI InChI=1S/C31H34FN3O2/c32-27-15-13-26(14-16-27)29(36)12-7-20-33-22-18-31(19-23-33)30(37)34(21-17-25-8-3-1-4-9-25)24-35(31)28-10-5-2-6-11-28/h1-6,8-11,13-16H,7,12,17-24H2
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0.0350n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from dopamine receptor D2


J Med Chem 35: 423-30 (1992)


Article DOI: 10.1021/jm00081a002
BindingDB Entry DOI: 10.7270/Q2B85725
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50004805
PNG
(3-Butyl-8-[4-(4-fluoro-phenyl)-4-oxo-butyl]-1-phen...)
Show SMILES CCCCN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
Show InChI InChI=1S/C27H34FN3O2/c1-2-3-18-30-21-31(24-8-5-4-6-9-24)27(26(30)33)15-19-29(20-16-27)17-7-10-25(32)22-11-13-23(28)14-12-22/h4-6,8-9,11-14H,2-3,7,10,15-21H2,1H3
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0.0360n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from dopamine receptor D2


J Med Chem 35: 423-30 (1992)


Article DOI: 10.1021/jm00081a002
BindingDB Entry DOI: 10.7270/Q2B85725
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50004807
PNG
(8-[4-(4-Fluoro-phenyl)-4-oxo-butyl]-3-isobutyl-1-p...)
Show SMILES CC(C)CN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
Show InChI InChI=1S/C27H34FN3O2/c1-21(2)19-30-20-31(24-7-4-3-5-8-24)27(26(30)33)14-17-29(18-15-27)16-6-9-25(32)22-10-12-23(28)13-11-22/h3-5,7-8,10-13,21H,6,9,14-20H2,1-2H3
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0.0390n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from dopamine receptor D2


J Med Chem 35: 423-30 (1992)


Article DOI: 10.1021/jm00081a002
BindingDB Entry DOI: 10.7270/Q2B85725
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50004816
PNG
(3-(2-Fluoro-benzyl)-8-[4-(4-fluoro-phenyl)-4-oxo-b...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CN(Cc1ccccc1F)C2=O)c1ccccc1
Show InChI InChI=1S/C30H31F2N3O2/c31-25-14-12-23(13-15-25)28(36)11-6-18-33-19-16-30(17-20-33)29(37)34(21-24-7-4-5-10-27(24)32)22-35(30)26-8-2-1-3-9-26/h1-5,7-10,12-15H,6,11,16-22H2
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0.0430n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from dopamine receptor D2


J Med Chem 35: 423-30 (1992)


Article DOI: 10.1021/jm00081a002
BindingDB Entry DOI: 10.7270/Q2B85725
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50004810
PNG
(8-[4-(4-Fluoro-phenyl)-4-oxo-butyl]-3-(2-methoxy-b...)
Show SMILES COc1ccccc1CN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
Show InChI InChI=1S/C31H34FN3O3/c1-38-29-12-6-5-8-25(29)22-34-23-35(27-9-3-2-4-10-27)31(30(34)37)17-20-33(21-18-31)19-7-11-28(36)24-13-15-26(32)16-14-24/h2-6,8-10,12-16H,7,11,17-23H2,1H3
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0.0470n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity towards Dopamine receptor D2 by displacing [3H]-spiperone


J Med Chem 35: 423-30 (1992)


Article DOI: 10.1021/jm00081a002
BindingDB Entry DOI: 10.7270/Q2B85725
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50023377
PNG
(CHEMBL3329805)
Show SMILES CC(C)CS(=O)(=O)Nc1ccc(CN2CCC(CNC(=O)c3c4OCCCn4c4ccccc34)CC2)cc1
Show InChI InChI=1S/C29H38N4O4S/c1-21(2)20-38(35,36)31-24-10-8-23(9-11-24)19-32-15-12-22(13-16-32)18-30-28(34)27-25-6-3-4-7-26(25)33-14-5-17-37-29(27)33/h3-4,6-11,21-22,31H,5,12-20H2,1-2H3,(H,30,34)
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0.0501n/an/an/an/an/an/an/an/a



University of Oslo

Curated by ChEMBL


Assay Description
Displacement of [3H]GR113808 from human 5HT4b receptor expressed in HEK293 cell membranes


Bioorg Med Chem Lett 24: 4598-602 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.083
BindingDB Entry DOI: 10.7270/Q28W3FW7
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50004818
PNG
(3-Ethyl-8-[4-(4-fluoro-phenyl)-4-oxo-butyl]-1-phen...)
Show SMILES CCN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
Show InChI InChI=1S/C25H30FN3O2/c1-2-28-19-29(22-7-4-3-5-8-22)25(24(28)31)14-17-27(18-15-25)16-6-9-23(30)20-10-12-21(26)13-11-20/h3-5,7-8,10-13H,2,6,9,14-19H2,1H3
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0.0570n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity towards Dopamine receptor D2 by displacing [3H]-spiperone


J Med Chem 35: 423-30 (1992)


Article DOI: 10.1021/jm00081a002
BindingDB Entry DOI: 10.7270/Q2B85725
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM21397
PNG
(8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1
Show InChI InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)
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0.0580n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from dopamine receptor D2


J Med Chem 35: 423-30 (1992)


Article DOI: 10.1021/jm00081a002
BindingDB Entry DOI: 10.7270/Q2B85725
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50004802
PNG
(8-[4-(4-Fluoro-phenyl)-4-oxo-butyl]-3-pentyl-1-phe...)
Show SMILES CCCCCN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
Show InChI InChI=1S/C28H36FN3O2/c1-2-3-7-19-31-22-32(25-9-5-4-6-10-25)28(27(31)34)16-20-30(21-17-28)18-8-11-26(33)23-12-14-24(29)15-13-23/h4-6,9-10,12-15H,2-3,7-8,11,16-22H2,1H3
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0.0620n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from dopamine receptor D2


J Med Chem 35: 423-30 (1992)


Article DOI: 10.1021/jm00081a002
BindingDB Entry DOI: 10.7270/Q2B85725
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50004815
PNG
(8-[4-(4-Fluoro-phenyl)-4-oxo-butyl]-3-(3-methyl-bu...)
Show SMILES CC(C)CCN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
Show InChI InChI=1S/C28H36FN3O2/c1-22(2)14-18-31-21-32(25-7-4-3-5-8-25)28(27(31)34)15-19-30(20-16-28)17-6-9-26(33)23-10-12-24(29)13-11-23/h3-5,7-8,10-13,22H,6,9,14-21H2,1-2H3
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0.0630n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from dopamine receptor D2


J Med Chem 35: 423-30 (1992)


Article DOI: 10.1021/jm00081a002
BindingDB Entry DOI: 10.7270/Q2B85725
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50004804
PNG
(8-[4-(4-Fluoro-phenyl)-4-oxo-butyl]-3-(2-iodo-benz...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CN(Cc1ccccc1I)C2=O)c1ccccc1
Show InChI InChI=1S/C30H31FIN3O2/c31-25-14-12-23(13-15-25)28(36)11-6-18-33-19-16-30(17-20-33)29(37)34(21-24-7-4-5-10-27(24)32)22-35(30)26-8-2-1-3-9-26/h1-5,7-10,12-15H,6,11,16-22H2
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0.0630n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity towards Dopamine receptor D2 by displacing [3H]-spiperone


J Med Chem 35: 423-30 (1992)


Article DOI: 10.1021/jm00081a002
BindingDB Entry DOI: 10.7270/Q2B85725
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50004806
PNG
(8-[4-(4-Fluoro-phenyl)-4-oxo-butyl]-3-(4-methyl-be...)
Show SMILES Cc1ccc(CN2CN(c3ccccc3)C3(CCN(CCCC(=O)c4ccc(F)cc4)CC3)C2=O)cc1
Show InChI InChI=1S/C31H34FN3O2/c1-24-9-11-25(12-10-24)22-34-23-35(28-6-3-2-4-7-28)31(30(34)37)17-20-33(21-18-31)19-5-8-29(36)26-13-15-27(32)16-14-26/h2-4,6-7,9-16H,5,8,17-23H2,1H3
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0.0670n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity towards Dopamine receptor D2 by displacing [3H]-spiperone


J Med Chem 35: 423-30 (1992)


Article DOI: 10.1021/jm00081a002
BindingDB Entry DOI: 10.7270/Q2B85725
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50192240
PNG
(CHEMBL3941818)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccc(cc1)-c1ncco1
Show InChI InChI=1S/C28H28F3N5OS/c1-35-24(20-3-5-21(6-4-20)25-32-12-15-37-25)33-34-26(35)38-16-2-13-36-14-11-27(18-36)17-23(27)19-7-9-22(10-8-19)28(29,30)31/h3-10,12,15,23H,2,11,13-14,16-18H2,1H3/t23-,27+/m1/s1
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0.0676n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counting


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50004800
PNG
(3-(4-Fluoro-benzyl)-8-[4-(4-fluoro-phenyl)-4-oxo-b...)
Show SMILES Fc1ccc(CN2CN(c3ccccc3)C3(CCN(CCCC(=O)c4ccc(F)cc4)CC3)C2=O)cc1
Show InChI InChI=1S/C30H31F2N3O2/c31-25-12-8-23(9-13-25)21-34-22-35(27-5-2-1-3-6-27)30(29(34)37)16-19-33(20-17-30)18-4-7-28(36)24-10-14-26(32)15-11-24/h1-3,5-6,8-15H,4,7,16-22H2
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0.0690n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from dopamine receptor D2


J Med Chem 35: 423-30 (1992)


Article DOI: 10.1021/jm00081a002
BindingDB Entry DOI: 10.7270/Q2B85725
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50192240
PNG
(CHEMBL3941818)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccc(cc1)-c1ncco1
Show InChI InChI=1S/C28H28F3N5OS/c1-35-24(20-3-5-21(6-4-20)25-32-12-15-37-25)33-34-26(35)38-16-2-13-36-14-11-27(18-36)17-23(27)19-7-9-22(10-8-19)28(29,30)31/h3-10,12,15,23H,2,11,13-14,16-18H2,1H3/t23-,27+/m1/s1
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0.0700n/an/an/an/an/an/an/an/a



Aptuit s.r.l.

Curated by ChEMBL


Assay Description
Antagonist activity at human dopamine D3 receptor expressed in CHO cell membranes after 90 mins in presence of quinelorane by [35S]-GTPgammaS binding...


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
Serotonin 3a (5-HT3a)/3b (5-HT3b) receptor


(Rattus norvegicus-RAT)
BDBM50042715
PNG
(1-(5,6-Dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)-...)
Show SMILES Cc1nc[nH]c1CCC(=O)c1cn2CCCc3cccc1c23
Show InChI InChI=1S/C18H19N3O/c1-12-16(20-11-19-12)7-8-17(22)15-10-21-9-3-5-13-4-2-6-14(15)18(13)21/h2,4,6,10-11H,3,5,7-9H2,1H3,(H,19,20)
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0.0750n/an/an/an/an/an/an/an/a



Solvay Duphar B.V.

Curated by ChEMBL


Assay Description
The binding affinity of the compound was measured on histamine H1 receptor using [3H]- mepyramine as radioligand.


J Med Chem 36: 3693-9 (1994)


Article DOI: 10.1021/jm00075a026
BindingDB Entry DOI: 10.7270/Q2NS0SZH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 4 (5-HT4)


(Homo sapiens (Human))
BDBM50023365
PNG
(CHEMBL3329814)
Show SMILES OCC(O)CN1CCC(COC(=O)c2c3OCCCn3c3ccccc23)CC1
Show InChI InChI=1S/C21H28N2O5/c24-13-16(25)12-22-9-6-15(7-10-22)14-28-21(26)19-17-4-1-2-5-18(17)23-8-3-11-27-20(19)23/h1-2,4-5,15-16,24-25H,3,6-14H2
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0.0794n/an/an/an/an/an/an/an/a



University of Oslo

Curated by ChEMBL


Assay Description
Displacement of [3H]GR113808 from human 5HT4b receptor expressed in HEK293 cell membranes


Bioorg Med Chem Lett 24: 4598-602 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.083
BindingDB Entry DOI: 10.7270/Q28W3FW7
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM8336
PNG
(N-[5-(pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridazin-3-...)
Show SMILES O=C(Nc1n[nH]c2nnc(cc12)-c1cccnc1)C1CC1
Show InChI InChI=1S/C14H12N6O/c21-14(8-3-4-8)16-12-10-6-11(9-2-1-5-15-7-9)17-19-13(10)20-18-12/h1-2,5-8H,3-4H2,(H2,16,18,19,20,21)
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0.0800 -57.1n/an/an/an/an/a7.022



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 10 uM ATP/ [gamma-33P] ATP. Aft...


Bioorg Med Chem Lett 13: 1581-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00135-5
BindingDB Entry DOI: 10.7270/Q2BK19JV
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50425187
PNG
(CHEMBL2314215)
Show SMILES FCCOC(=O)[C@@H]1[C@H]2CC[C@H](C[C@@H]1c1ccc(\C=C/I)cc1)N2
Show InChI InChI=1S/C18H21FINO2/c19-8-10-23-18(22)17-15(11-14-5-6-16(17)21-14)13-3-1-12(2-4-13)7-9-20/h1-4,7,9,14-17,21H,5-6,8,10-11H2/b9-7-/t14-,15-,16-,17+/m1/s1
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0.0800n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity to SERT (unknown origin)


Bioorg Med Chem Lett 23: 869-72 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.043
BindingDB Entry DOI: 10.7270/Q2V989DM
More data for this
Ligand-Target Pair
Histamine H3 receptor


(GUINEA PIG)
BDBM50215536
PNG
((R)-Alpha-Methylhistamine | CHEBI:73337 | CHEMBL26...)
Show SMILES C[C@@H](N)Cc1c[nH]cn1
Show InChI InChI=1S/C6H11N3/c1-5(7)2-6-3-8-4-9-6/h3-5H,2,7H2,1H3,(H,8,9)/t5-/m1/s1
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0.0851n/an/an/an/an/an/an/an/a



The James Black Foundation

Curated by ChEMBL


Assay Description
Binding affinity towards histamine H3 receptor using [3H](R)-alpha-methylhistamine as radioligand in guinea pig cortical homogenates


Bioorg Med Chem Lett 9: 1825-30 (1999)


Article DOI: 10.1016/s0960-894x(99)00272-3
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50004812
PNG
(8-[4-(4-Fluoro-phenyl)-4-oxo-butyl]-3-(4-methoxy-b...)
Show SMILES COc1ccc(CN2CN(c3ccccc3)C3(CCN(CCCC(=O)c4ccc(F)cc4)CC3)C2=O)cc1
Show InChI InChI=1S/C31H34FN3O3/c1-38-28-15-9-24(10-16-28)22-34-23-35(27-6-3-2-4-7-27)31(30(34)37)17-20-33(21-18-31)19-5-8-29(36)25-11-13-26(32)14-12-25/h2-4,6-7,9-16H,5,8,17-23H2,1H3
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0.0870n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity towards Dopamine receptor D2 by displacing [3H]-spiperone


J Med Chem 35: 423-30 (1992)


Article DOI: 10.1021/jm00081a002
BindingDB Entry DOI: 10.7270/Q2B85725
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50012477
PNG
(1-Phenethyl-4-(phenyl-propionyl-amino)-piperidine-...)
Show SMILES CCC(=O)N(c1ccccc1)C1(CCN(CCc2ccccc2)CC1)C(=O)OC
Show InChI InChI=1S/C24H30N2O3/c1-3-22(27)26(21-12-8-5-9-13-21)24(23(28)29-2)15-18-25(19-16-24)17-14-20-10-6-4-7-11-20/h4-13H,3,14-19H2,1-2H3
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0.0900n/an/an/an/an/an/an/an/a



Universit£ Louis Pasteur

Curated by ChEMBL


Assay Description
Inhibition of [3H]DAGO binding to rat brain membrane Opioid receptor mu 1


J Med Chem 33: 2456-64 (1990)


Article DOI: 10.1021/jm00171a020
BindingDB Entry DOI: 10.7270/Q21Z451M
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50297306
PNG
(CHEMBL540982 | {2-[3-(4-Fluoro-benzyl)-benzo[b]thi...)
Show SMILES CN(C)CCc1sc2ccccc2c1Cc1ccc(F)cc1
Show InChI InChI=1S/C19H20FNS/c1-21(2)12-11-19-17(13-14-7-9-15(20)10-8-14)16-5-3-4-6-18(16)22-19/h3-10H,11-13H2,1-2H3
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0.0900n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 Flp-In cells by liquid scintillation counting


J Med Chem 52: 5307-10 (2009)


Article DOI: 10.1021/jm900933k
BindingDB Entry DOI: 10.7270/Q2057G0S
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50241132
PNG
(3-Hydroxy-2-phenyl-propionic acid 9-methyl-3-oxa-9...)
Show SMILES C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1
Show InChI InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12-,13-,14-,15+,16-,17+/m1/s1
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0.0955n/an/an/an/an/an/an/an/a



Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from EGFP-fused human M1 receptor N-terminal truncated at 17 residues expressed in HEK293 cells after 22 hrs by liquid scinti...


J Med Chem 55: 2125-43 (2012)


Article DOI: 10.1021/jm201348t
BindingDB Entry DOI: 10.7270/Q2XW4KZ2
More data for this
Ligand-Target Pair
Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat)-RAT-Rattus norvegicus (Rat...)
BDBM50004819
PNG
(8-[4-(4-Fluoro-phenyl)-4-oxo-butyl]-1-phenyl-3-pro...)
Show SMILES CCCN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
Show InChI InChI=1S/C26H32FN3O2/c1-2-16-29-20-30(23-7-4-3-5-8-23)26(25(29)32)14-18-28(19-15-26)17-6-9-24(31)21-10-12-22(27)13-11-21/h3-5,7-8,10-13H,2,6,9,14-20H2,1H3
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0.0960n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
The compound was tested in vitro for binding affinity towards 5-hydroxytryptamine 2 receptor by displacing [125]I-LSD radioligand


J Med Chem 35: 423-30 (1992)


Article DOI: 10.1021/jm00081a002
BindingDB Entry DOI: 10.7270/Q2B85725
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50073436
PNG
((2-(2-((dimethylamino)methyl)phenylthio)-5-iodophe...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1CO
Show InChI InChI=1S/C16H18INOS/c1-18(2)10-12-5-3-4-6-15(12)20-16-8-7-14(17)9-13(16)11-19/h3-9,19H,10-11H2,1-2H3
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0.0970n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity to SERT (unknown origin)


Bioorg Med Chem Lett 23: 869-72 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.043
BindingDB Entry DOI: 10.7270/Q2V989DM
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor 1


(GUINEA PIG)
BDBM50291847
PNG
(7-[3-(Quinolin-2-ylmethoxy)-benzyloxy]-2-(1H-tetra...)
Show SMILES O=C1CC(Oc2cc(OCc3cccc(OCc4ccc5ccccc5n4)c3)ccc12)c1nnn[nH]1
Show InChI InChI=1S/C27H21N5O4/c33-24-14-26(27-29-31-32-30-27)36-25-13-21(10-11-22(24)25)34-15-17-4-3-6-20(12-17)35-16-19-9-8-18-5-1-2-7-23(18)28-19/h1-13,26H,14-16H2,(H,29,30,31,32)
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0.100n/an/an/an/an/an/an/an/a



Rhone-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Binding affinity against LTD4 receptor in guinea pig lung membranes.


J Med Chem 34: 1704-7 (1991)


Article DOI: 10.1021/jm00109a025
BindingDB Entry DOI: 10.7270/Q2FJ2FR5
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50215393
PNG
(141 W94 | 141W94 | AMPRENAVIR | Agenerase | Ampren...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
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<0.100n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity to HIV-1 protease was determined


Bioorg Med Chem Lett 8: 3631-6 (1999)


Article DOI: 10.1016/s0960-894x(98)00669-6
BindingDB Entry DOI: 10.7270/Q2MC8Z5V
More data for this
Ligand-Target Pair
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50301022
PNG
((+)-9-fluoropropyl-dihydrotetrabenazine | CHEMBL57...)
Show SMILES COc1cc2[C@H]3C[C@@H](O)[C@H](CC(C)C)CN3CCc2cc1OCCCF
Show InChI InChI=1S/C21H32FNO3/c1-14(2)9-16-13-23-7-5-15-10-21(26-8-4-6-22)20(25-3)11-17(15)18(23)12-19(16)24/h10-11,14,16,18-19,24H,4-9,12-13H2,1-3H3/t16-,18-,19-/m1/s1
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0.100n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Displacement of [125I]-iodovinyl-TBZ from VMAT2 in rat striatal homogenate after 60 mins by gamma counting


Bioorg Med Chem Lett 21: 3435-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.113
BindingDB Entry DOI: 10.7270/Q289166R
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50355501
PNG
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...)
Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human JAK2 (828-1132) expressed in baculovirus-infected Sf9 cells using EQEDEPEGDYFEWLE as substrate after 1 hr by HTRF assay


J Med Chem 56: 4521-36 (2013)


Article DOI: 10.1021/jm400266t
BindingDB Entry DOI: 10.7270/Q2VX0HX0
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50161342
PNG
(2-Amino-4-phenyl-indeno[1,2-d]pyrimidin-5-one | 2-...)
Show SMILES Nc1nc2-c3ccccc3C(=O)c2c(n1)-c1ccccc1
Show InChI InChI=1S/C17H11N3O/c18-17-19-14(10-6-2-1-3-7-10)13-15(20-17)11-8-4-5-9-12(11)16(13)21/h1-9H,(H2,18,19,20)
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0.100n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at adenosine A2A receptor


Bioorg Med Chem Lett 20: 2864-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.042
BindingDB Entry DOI: 10.7270/Q2GB246H
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50073436
PNG
((2-(2-((dimethylamino)methyl)phenylthio)-5-iodophe...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(I)cc1CO
Show InChI InChI=1S/C16H18INOS/c1-18(2)10-12-5-3-4-6-15(12)20-16-8-7-14(17)9-13(16)11-19/h3-9,19H,10-11H2,1-2H3
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0.100n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of [125I]IPT uptake at SERT (unknown origin) expressed in LLC-PK1 cell membranes


Bioorg Med Chem Lett 23: 869-72 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.043
BindingDB Entry DOI: 10.7270/Q2V989DM
More data for this
Ligand-Target Pair
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