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Compile Data Set for Download or QSAR

Found 300 hits with Last Name = 'conti' and Initial = 'p'   
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
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50095128
PNG
((3S,4R)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-...)
Show SMILES CN1CC[C@H]([C@@H](C1)C(=O)NCc1ccc(CNC(=O)[C@@H]2CN(C)CC[C@H]2c2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C34H40Cl2N4O2/c1-39-17-15-29(25-7-11-27(35)12-8-25)31(21-39)33(41)37-19-23-3-5-24(6-4-23)20-38-34(42)32-22-40(2)18-16-30(32)26-9-13-28(36)14-10-26/h3-14,29-32H,15-22H2,1-2H3,(H,37,41)(H,38,42)/t29-,30-,31+,32+/m0/s1
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0.320n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of [3H]-5-HT uptake into rat synaptosomes by Serotonin transporter


Bioorg Med Chem Lett 10: 2741-3 (2000)


Article DOI: 10.1016/s0960-894x(00)00576-x
BindingDB Entry DOI: 10.7270/Q2KK9B1R
More data for this
Ligand-Target Pair
CHRM5


(Homo sapiens (Human))
BDBM86292
PNG
(2-[4-(2-Methyl-1H-imidazol-1-yl)-2-butynyl]isoxazo...)
Show SMILES Cc1nccn1CC#CCN1OCCC1=O
Show InChI InChI=1S/C11H13N3O2/c1-10-12-5-8-13(10)6-2-3-7-14-11(15)4-9-16-14/h5,8H,4,6-7,9H2,1H3
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0.510n/an/an/an/an/an/an/an/a



Universit&aagrove; di Milano

Curated by PDSP Ki Database




Farmaco 58: 739-48 (2003)


Article DOI: 10.1016/S0014-827X(03)00113-7
BindingDB Entry DOI: 10.7270/Q21G0JVK
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50176065
PNG
(4-DAMP | 4-Diphenylacetoxy-1,1-dimethyl-piperidini...)
Show SMILES C[N+]1(C)CCC(CC1)OC(=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H26NO2/c1-22(2)15-13-19(14-16-22)24-21(23)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3/q+1
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0.680n/an/an/an/an/an/an/an/a



Universit&aagrove; di Milano

Curated by PDSP Ki Database




Farmaco 58: 739-48 (2003)


Article DOI: 10.1016/S0014-827X(03)00113-7
BindingDB Entry DOI: 10.7270/Q21G0JVK
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50095137
PNG
((3S,4R)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-...)
Show SMILES CN1CC[C@H]([C@@H](C1)C(=O)NCCCCCNC(=O)[C@@H]1CN(C)CC[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C31H42Cl2N4O2/c1-36-18-14-26(22-6-10-24(32)11-7-22)28(20-36)30(38)34-16-4-3-5-17-35-31(39)29-21-37(2)19-15-27(29)23-8-12-25(33)13-9-23/h6-13,26-29H,3-5,14-21H2,1-2H3,(H,34,38)(H,35,39)/t26-,27-,28+,29+/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of [3H]-5-HT uptake into rat synaptosomes by Serotonin transporter


Bioorg Med Chem Lett 10: 2741-3 (2000)


Article DOI: 10.1016/s0960-894x(00)00576-x
BindingDB Entry DOI: 10.7270/Q2KK9B1R
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM86290
PNG
(3-[4-(2-Methyl-1H-imidazol-1-yl)-2-butynyl]oxy-del...)
Show SMILES Cc1nccn1CC#CCOC1=NOCC1
Show InChI InChI=1S/C11H13N3O2/c1-10-12-5-7-14(10)6-2-3-8-15-11-4-9-16-13-11/h5,7H,4,6,8-9H2,1H3
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2.51n/an/an/an/an/an/an/an/a



Universit&aagrove; di Milano

Curated by PDSP Ki Database




Farmaco 58: 739-48 (2003)


Article DOI: 10.1016/S0014-827X(03)00113-7
BindingDB Entry DOI: 10.7270/Q21G0JVK
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM82371
PNG
(CAS_1508-75-4 | NSC_5593 | TROPICAMIDE)
Show SMILES CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1
Show InChI InChI=1/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3
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3.47n/an/an/an/an/an/an/an/a



Universit&aagrove; di Milano

Curated by PDSP Ki Database




Farmaco 58: 739-48 (2003)


Article DOI: 10.1016/S0014-827X(03)00113-7
BindingDB Entry DOI: 10.7270/Q21G0JVK
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM86290
PNG
(3-[4-(2-Methyl-1H-imidazol-1-yl)-2-butynyl]oxy-del...)
Show SMILES Cc1nccn1CC#CCOC1=NOCC1
Show InChI InChI=1S/C11H13N3O2/c1-10-12-5-7-14(10)6-2-3-8-15-11-4-9-16-13-11/h5,7H,4,6,8-9H2,1H3
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3.63n/an/an/an/an/an/an/an/a



Universit&aagrove; di Milano

Curated by PDSP Ki Database




Farmaco 58: 739-48 (2003)


Article DOI: 10.1016/S0014-827X(03)00113-7
BindingDB Entry DOI: 10.7270/Q21G0JVK
More data for this
Ligand-Target Pair
CHRM5


(Homo sapiens (Human))
BDBM86290
PNG
(3-[4-(2-Methyl-1H-imidazol-1-yl)-2-butynyl]oxy-del...)
Show SMILES Cc1nccn1CC#CCOC1=NOCC1
Show InChI InChI=1S/C11H13N3O2/c1-10-12-5-7-14(10)6-2-3-8-15-11-4-9-16-13-11/h5,7H,4,6,8-9H2,1H3
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6.17n/an/an/an/an/an/an/an/a



Universit&aagrove; di Milano

Curated by PDSP Ki Database




Farmaco 58: 739-48 (2003)


Article DOI: 10.1016/S0014-827X(03)00113-7
BindingDB Entry DOI: 10.7270/Q21G0JVK
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM86294
PNG
(3-[4-(2,3-Dimethyl-1H-imidazolium-1-yl)-2-butynyl]...)
Show SMILES Cc1n(CC#CCOC2=NOCC2)cc[n+]1C
Show InChI InChI=1S/C12H16N3O2/c1-11-14(2)7-8-15(11)6-3-4-9-16-12-5-10-17-13-12/h7-8H,5-6,9-10H2,1-2H3/q+1
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6.31n/an/an/an/an/an/an/an/a



Universit&aagrove; di Milano

Curated by PDSP Ki Database




Farmaco 58: 739-48 (2003)


Article DOI: 10.1016/S0014-827X(03)00113-7
BindingDB Entry DOI: 10.7270/Q21G0JVK
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM30130
PNG
(CHEMBL1201082 | CHEMBL41 | Fluoxetin | Fluoxetine ...)
Show SMILES CNCCC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1
Show InChI InChI=1/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
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7.30n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of [3H]-5-HT uptake into rat synaptosomes by Serotonin transporter


Bioorg Med Chem Lett 10: 2741-3 (2000)


Article DOI: 10.1016/s0960-894x(00)00576-x
BindingDB Entry DOI: 10.7270/Q2KK9B1R
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50184539
PNG
((2S)-2-(6-butyl-2-(4-(4-(trifluoromethyl)phenyl)-1...)
Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C29H39F3N6O2/c1-5-7-9-23-17-26(36-24(16-20(3)4)27(39)33-14-8-15-40-6-2)37-28(35-23)38-18-25(34-19-38)21-10-12-22(13-11-21)29(30,31)32/h10-13,17-20,24H,5-9,14-16H2,1-4H3,(H,33,39)(H,35,36,37)/t24-/m0/s1
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14n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell


Bioorg Med Chem Lett 16: 2724-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM86293
PNG
(3-[4-(2-Methyl-3-(4-bromobenzyl)-1H-imidazolium-1-...)
Show SMILES Cc1n(CC#CCOc2ccon2)cc[n+]1-c1ccc(Br)cc1
Show InChI InChI=1S/C17H15BrN3O2/c1-14-20(9-2-3-12-22-17-8-13-23-19-17)10-11-21(14)16-6-4-15(18)5-7-16/h4-8,10-11,13H,9,12H2,1H3/q+1
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17.0n/an/an/an/an/an/an/an/a



Universit&aagrove; di Milano

Curated by PDSP Ki Database




Farmaco 58: 739-48 (2003)


Article DOI: 10.1016/S0014-827X(03)00113-7
BindingDB Entry DOI: 10.7270/Q21G0JVK
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50184530
PNG
((2S)-2-(6-butyl-2-(4-(4-(trifluoromethoxy)phenyl)-...)
Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C29H39F3N6O3/c1-5-7-9-22-17-26(36-24(16-20(3)4)27(39)33-14-8-15-40-6-2)37-28(35-22)38-18-25(34-19-38)21-10-12-23(13-11-21)41-29(30,31)32/h10-13,17-20,24H,5-9,14-16H2,1-4H3,(H,33,39)(H,35,36,37)/t24-/m0/s1
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17n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell


Bioorg Med Chem Lett 16: 2724-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM39341
PNG
(11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6...)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
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21.4n/an/an/an/an/an/an/an/a



Universit&aagrove; di Milano

Curated by PDSP Ki Database




Farmaco 58: 739-48 (2003)


Article DOI: 10.1016/S0014-827X(03)00113-7
BindingDB Entry DOI: 10.7270/Q21G0JVK
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50184531
PNG
((2S)-N-(3-ethoxypropyl)-4-methyl-2-(6-propyl-2-(4-...)
Show SMILES CCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C28H37F3N6O3/c1-5-8-21-16-25(35-23(15-19(3)4)26(38)32-13-7-14-39-6-2)36-27(34-21)37-17-24(33-18-37)20-9-11-22(12-10-20)40-28(29,30)31/h9-12,16-19,23H,5-8,13-15H2,1-4H3,(H,32,38)(H,34,35,36)/t23-/m0/s1
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25n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell


Bioorg Med Chem Lett 16: 2724-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50184518
PNG
((2S)-2-(6-butyl-2-(4-(4-chlorophenyl)-1H-imidazol-...)
Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C28H39ClN6O2/c1-5-7-9-23-17-26(33-24(16-20(3)4)27(36)30-14-8-15-37-6-2)34-28(32-23)35-18-25(31-19-35)21-10-12-22(29)13-11-21/h10-13,17-20,24H,5-9,14-16H2,1-4H3,(H,30,36)(H,32,33,34)/t24-/m0/s1
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27n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell


Bioorg Med Chem Lett 16: 2724-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS
More data for this
Ligand-Target Pair
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial


(Homo sapiens (Human))
BDBM50123588
PNG
(CHEMBL297258)
Show SMILES Nc1nc2NCC3CN(C(=O)N3c2c(=O)[nH]1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1/C20H21N7O7/c21-19-24-15-14(17(31)25-19)27-11(7-22-15)8-26(20(27)34)10-3-1-9(2-4-10)16(30)23-12(18(32)33)5-6-13(28)29/h1-4,11-12H,5-8H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)
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29n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Competitive inhibition of human FolD dehydrogenase activity


J Med Chem 58: 7938-48 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00687
BindingDB Entry DOI: 10.7270/Q2SN0BSR
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50095133
PNG
((3S,4R)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-...)
Show SMILES CN1CC[C@H]([C@@H](C1)C(=O)NCc1ccc(CNC(=O)c2ccccc2)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C28H30ClN3O2/c1-32-16-15-25(22-11-13-24(29)14-12-22)26(19-32)28(34)31-18-21-9-7-20(8-10-21)17-30-27(33)23-5-3-2-4-6-23/h2-14,25-26H,15-19H2,1H3,(H,30,33)(H,31,34)/t25-,26+/m0/s1
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30n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of [3H]-5-HT uptake into rat synaptosomes by Serotonin transporter


Bioorg Med Chem Lett 10: 2741-3 (2000)


Article DOI: 10.1016/s0960-894x(00)00576-x
BindingDB Entry DOI: 10.7270/Q2KK9B1R
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50184527
PNG
((2S)-2-(6-butyl-2-(4-(4-hydroxyphenyl)-1H-imidazol...)
Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(O)cc1
Show InChI InChI=1S/C28H40N6O3/c1-5-7-9-22-17-26(32-24(16-20(3)4)27(36)29-14-8-15-37-6-2)33-28(31-22)34-18-25(30-19-34)21-10-12-23(35)13-11-21/h10-13,17-20,24,35H,5-9,14-16H2,1-4H3,(H,29,36)(H,31,32,33)/t24-/m0/s1
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32n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell


Bioorg Med Chem Lett 16: 2724-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50095131
PNG
((3S,4R)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-...)
Show SMILES CN1CC[C@H]([C@@H](C1)C(=O)NCc1ccc(CNC(=O)c2cccc(Cl)c2)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C28H29Cl2N3O2/c1-33-14-13-25(21-9-11-23(29)12-10-21)26(18-33)28(35)32-17-20-7-5-19(6-8-20)16-31-27(34)22-3-2-4-24(30)15-22/h2-12,15,25-26H,13-14,16-18H2,1H3,(H,31,34)(H,32,35)/t25-,26+/m0/s1
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33n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of [3H]-5-HT uptake into rat synaptosomes by Serotonin transporter


Bioorg Med Chem Lett 10: 2741-3 (2000)


Article DOI: 10.1016/s0960-894x(00)00576-x
BindingDB Entry DOI: 10.7270/Q2KK9B1R
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50184540
PNG
((2S)-N-(3-ethoxypropyl)-4-methyl-2-(6-propyl-2-(4-...)
Show SMILES CCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1cccc(OC(F)(F)F)c1
Show InChI InChI=1S/C28H37F3N6O3/c1-5-9-21-16-25(35-23(14-19(3)4)26(38)32-12-8-13-39-6-2)36-27(34-21)37-17-24(33-18-37)20-10-7-11-22(15-20)40-28(29,30)31/h7,10-11,15-19,23H,5-6,8-9,12-14H2,1-4H3,(H,32,38)(H,34,35,36)/t23-/m0/s1
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35n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell


Bioorg Med Chem Lett 16: 2724-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50095136
PNG
((3S,4R)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-...)
Show SMILES CN1CC[C@H]([C@@H](C1)C(=O)NCc1ccc(CNC(=O)c2cccc(c2)C(F)(F)F)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C29H29ClF3N3O2/c1-36-14-13-25(21-9-11-24(30)12-10-21)26(18-36)28(38)35-17-20-7-5-19(6-8-20)16-34-27(37)22-3-2-4-23(15-22)29(31,32)33/h2-12,15,25-26H,13-14,16-18H2,1H3,(H,34,37)(H,35,38)/t25-,26+/m0/s1
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35n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of [3H]-5-HT uptake into rat synaptosomes by Serotonin transporter


Bioorg Med Chem Lett 10: 2741-3 (2000)


Article DOI: 10.1016/s0960-894x(00)00576-x
BindingDB Entry DOI: 10.7270/Q2KK9B1R
More data for this
Ligand-Target Pair
CHRM5


(Homo sapiens (Human))
BDBM39341
PNG
(11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6...)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
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35.5n/an/an/an/an/an/an/an/a



Universit&aagrove; di Milano

Curated by PDSP Ki Database




Farmaco 58: 739-48 (2003)


Article DOI: 10.1016/S0014-827X(03)00113-7
BindingDB Entry DOI: 10.7270/Q21G0JVK
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50184536
PNG
((2S)-2-(6-butyl-2-(4-(4-fluorophenyl)-1H-imidazol-...)
Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(F)cc1
Show InChI InChI=1S/C28H39FN6O2/c1-5-7-9-23-17-26(33-24(16-20(3)4)27(36)30-14-8-15-37-6-2)34-28(32-23)35-18-25(31-19-35)21-10-12-22(29)13-11-21/h10-13,17-20,24H,5-9,14-16H2,1-4H3,(H,30,36)(H,32,33,34)/t24-/m0/s1
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37n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell


Bioorg Med Chem Lett 16: 2724-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM86290
PNG
(3-[4-(2-Methyl-1H-imidazol-1-yl)-2-butynyl]oxy-del...)
Show SMILES Cc1nccn1CC#CCOC1=NOCC1
Show InChI InChI=1S/C11H13N3O2/c1-10-12-5-7-14(10)6-2-3-8-15-11-4-9-16-13-11/h5,7H,4,6,8-9H2,1H3
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39.8n/an/an/an/an/an/an/an/a



Universit&aagrove; di Milano

Curated by PDSP Ki Database




Farmaco 58: 739-48 (2003)


Article DOI: 10.1016/S0014-827X(03)00113-7
BindingDB Entry DOI: 10.7270/Q21G0JVK
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50184535
PNG
((2S)-2-(6-butyl-2-(4-p-tolyl-1H-imidazol-1-yl)pyri...)
Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(C)cc1
Show InChI InChI=1S/C29H42N6O2/c1-6-8-10-24-18-27(33-25(17-21(3)4)28(36)30-15-9-16-37-7-2)34-29(32-24)35-19-26(31-20-35)23-13-11-22(5)12-14-23/h11-14,18-21,25H,6-10,15-17H2,1-5H3,(H,30,36)(H,32,33,34)/t25-/m0/s1
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40n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell


Bioorg Med Chem Lett 16: 2724-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50184521
PNG
((2S)-2-(6-butyl-2-(4-(4-methoxyphenyl)-1H-imidazol...)
Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(OC)cc1
Show InChI InChI=1S/C29H42N6O3/c1-6-8-10-23-18-27(33-25(17-21(3)4)28(36)30-15-9-16-38-7-2)34-29(32-23)35-19-26(31-20-35)22-11-13-24(37-5)14-12-22/h11-14,18-21,25H,6-10,15-17H2,1-5H3,(H,30,36)(H,32,33,34)/t25-/m0/s1
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42n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell


Bioorg Med Chem Lett 16: 2724-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50184523
PNG
((2S)-2-(6-butyl-2-(4-(4-cyanophenyl)-1H-imidazol-1...)
Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C29H39N7O2/c1-5-7-9-24-17-27(34-25(16-21(3)4)28(37)31-14-8-15-38-6-2)35-29(33-24)36-19-26(32-20-36)23-12-10-22(18-30)11-13-23/h10-13,17,19-21,25H,5-9,14-16H2,1-4H3,(H,31,37)(H,33,34,35)/t25-/m0/s1
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43n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell


Bioorg Med Chem Lett 16: 2724-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50184517
PNG
((2S)-N-(3-ethoxypropyl)-4-methyl-2-(6-methyl-2-(4-...)
Show SMILES CCOCCCNC(=O)[C@H](CC(C)C)Nc1cc(C)nc(n1)-n1cnc(c1)-c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C26H33F3N6O3/c1-5-37-12-6-11-30-24(36)21(13-17(2)3)33-23-14-18(4)32-25(34-23)35-15-22(31-16-35)19-7-9-20(10-8-19)38-26(27,28)29/h7-10,14-17,21H,5-6,11-13H2,1-4H3,(H,30,36)(H,32,33,34)/t21-/m0/s1
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44n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell


Bioorg Med Chem Lett 16: 2724-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50184537
PNG
((2S)-N-(3-ethoxypropyl)-4-methyl-2-(6-propyl-2-(4-...)
Show SMILES CCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccccc1OC(F)(F)F
Show InChI InChI=1S/C28H37F3N6O3/c1-5-10-20-16-25(35-22(15-19(3)4)26(38)32-13-9-14-39-6-2)36-27(34-20)37-17-23(33-18-37)21-11-7-8-12-24(21)40-28(29,30)31/h7-8,11-12,16-19,22H,5-6,9-10,13-15H2,1-4H3,(H,32,38)(H,34,35,36)/t22-/m0/s1
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50n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell


Bioorg Med Chem Lett 16: 2724-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS
More data for this
Ligand-Target Pair
CHRM5


(Homo sapiens (Human))
BDBM86294
PNG
(3-[4-(2,3-Dimethyl-1H-imidazolium-1-yl)-2-butynyl]...)
Show SMILES Cc1n(CC#CCOC2=NOCC2)cc[n+]1C
Show InChI InChI=1S/C12H16N3O2/c1-11-14(2)7-8-15(11)6-3-4-9-16-12-5-10-17-13-12/h7-8H,5-6,9-10H2,1-2H3/q+1
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51.3n/an/an/an/an/an/an/an/a



Universit&aagrove; di Milano

Curated by PDSP Ki Database




Farmaco 58: 739-48 (2003)


Article DOI: 10.1016/S0014-827X(03)00113-7
BindingDB Entry DOI: 10.7270/Q21G0JVK
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50184516
PNG
((2S)-N-(3-ethoxypropyl)-2-(6-ethyl-2-(4-(4-(triflu...)
Show SMILES CCOCCCNC(=O)[C@H](CC(C)C)Nc1cc(CC)nc(n1)-n1cnc(c1)-c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C27H35F3N6O3/c1-5-20-15-24(34-22(14-18(3)4)25(37)31-12-7-13-38-6-2)35-26(33-20)36-16-23(32-17-36)19-8-10-21(11-9-19)39-27(28,29)30/h8-11,15-18,22H,5-7,12-14H2,1-4H3,(H,31,37)(H,33,34,35)/t22-/m0/s1
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57n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell


Bioorg Med Chem Lett 16: 2724-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50184524
PNG
((2S)-2-(2-(1H-imidazol-1-yl)-6-(octylthio)pyrimidi...)
Show SMILES CCCCCCCCSc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1ccnc1
Show InChI InChI=1S/C26H44N6O2S/c1-5-7-8-9-10-11-17-35-24-19-23(30-26(31-24)32-15-14-27-20-32)29-22(18-21(3)4)25(33)28-13-12-16-34-6-2/h14-15,19-22H,5-13,16-18H2,1-4H3,(H,28,33)(H,29,30,31)/t22-/m0/s1
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60n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell


Bioorg Med Chem Lett 16: 2724-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS
More data for this
Ligand-Target Pair
CHRM5


(Homo sapiens (Human))
BDBM86293
PNG
(3-[4-(2-Methyl-3-(4-bromobenzyl)-1H-imidazolium-1-...)
Show SMILES Cc1n(CC#CCOc2ccon2)cc[n+]1-c1ccc(Br)cc1
Show InChI InChI=1S/C17H15BrN3O2/c1-14-20(9-2-3-12-22-17-8-13-23-19-17)10-11-21(14)16-6-4-15(18)5-7-16/h4-8,10-11,13H,9,12H2,1H3/q+1
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60.3n/an/an/an/an/an/an/an/a



Universit&aagrove; di Milano

Curated by PDSP Ki Database




Farmaco 58: 739-48 (2003)


Article DOI: 10.1016/S0014-827X(03)00113-7
BindingDB Entry DOI: 10.7270/Q21G0JVK
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50095135
PNG
((3S,4R)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-...)
Show SMILES CN1CC[C@H]([C@@H](C1)C(=O)NCc1ccc(CNC(=O)CCc2ccccc2)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C30H34ClN3O2/c1-34-18-17-27(25-12-14-26(31)15-13-25)28(21-34)30(36)33-20-24-9-7-23(8-10-24)19-32-29(35)16-11-22-5-3-2-4-6-22/h2-10,12-15,27-28H,11,16-21H2,1H3,(H,32,35)(H,33,36)/t27-,28+/m0/s1
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67n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of [3H]-5-HT uptake into rat synaptosomes by Serotonin transporter


Bioorg Med Chem Lett 10: 2741-3 (2000)


Article DOI: 10.1016/s0960-894x(00)00576-x
BindingDB Entry DOI: 10.7270/Q2KK9B1R
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50095138
PNG
((3S,4R)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-...)
Show SMILES CN1CC[C@H]([C@@H](C1)C(=O)NCc1ccc(CNC(=O)\C=C\c2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C30H31Cl2N3O2/c1-35-17-16-27(24-9-13-26(32)14-10-24)28(20-35)30(37)34-19-23-4-2-22(3-5-23)18-33-29(36)15-8-21-6-11-25(31)12-7-21/h2-15,27-28H,16-20H2,1H3,(H,33,36)(H,34,37)/b15-8+/t27-,28+/m0/s1
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69n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of [3H]-5-HT uptake into rat synaptosomes by Serotonin transporter


Bioorg Med Chem Lett 10: 2741-3 (2000)


Article DOI: 10.1016/s0960-894x(00)00576-x
BindingDB Entry DOI: 10.7270/Q2KK9B1R
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM86292
PNG
(2-[4-(2-Methyl-1H-imidazol-1-yl)-2-butynyl]isoxazo...)
Show SMILES Cc1nccn1CC#CCN1OCCC1=O
Show InChI InChI=1S/C11H13N3O2/c1-10-12-5-8-13(10)6-2-3-7-14-11(15)4-9-16-14/h5,8H,4,6-7,9H2,1H3
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72.4n/an/an/an/an/an/an/an/a



Universit&aagrove; di Milano

Curated by PDSP Ki Database




Farmaco 58: 739-48 (2003)


Article DOI: 10.1016/S0014-827X(03)00113-7
BindingDB Entry DOI: 10.7270/Q21G0JVK
More data for this
Ligand-Target Pair
Norepinephrine Monoamine transporters


(Rattus norvegicus)
BDBM50095128
PNG
((3S,4R)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-...)
Show SMILES CN1CC[C@H]([C@@H](C1)C(=O)NCc1ccc(CNC(=O)[C@@H]2CN(C)CC[C@H]2c2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C34H40Cl2N4O2/c1-39-17-15-29(25-7-11-27(35)12-8-25)31(21-39)33(41)37-19-23-3-5-24(6-4-23)20-38-34(42)32-22-40(2)18-16-30(32)26-9-13-28(36)14-10-26/h3-14,29-32H,15-22H2,1-2H3,(H,37,41)(H,38,42)/t29-,30-,31+,32+/m0/s1
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74n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of norepinephrine transporter by inhibition of [3H]-NE uptake into rat nerve endings (synaptosomes)


Bioorg Med Chem Lett 10: 2741-3 (2000)


Article DOI: 10.1016/s0960-894x(00)00576-x
BindingDB Entry DOI: 10.7270/Q2KK9B1R
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM86295
PNG
(2-[4-(2,3-Dimethyl-1H-imidazolium-1-yl)-2-butynyl]...)
Show SMILES Cc1n(CC#CCN2OCCC2=O)cc[n+]1C
Show InChI InChI=1S/C12H16N3O2/c1-11-13(2)8-9-14(11)6-3-4-7-15-12(16)5-10-17-15/h8-9H,5-7,10H2,1-2H3/q+1
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75.9n/an/an/an/an/an/an/an/a



Universit&aagrove; di Milano

Curated by PDSP Ki Database




Farmaco 58: 739-48 (2003)


Article DOI: 10.1016/S0014-827X(03)00113-7
BindingDB Entry DOI: 10.7270/Q21G0JVK
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50064176
PNG
(CHEMBL27673 | CHEMBL500996 | METHOCTRAMINE | N,N''...)
Show SMILES COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC
Show InChI InChI=1S/C36H62N4O2/c1-41-35-23-13-11-21-33(35)31-39-29-19-9-7-17-27-37-25-15-5-3-4-6-16-26-38-28-18-8-10-20-30-40-32-34-22-12-14-24-36(34)42-2/h11-14,21-24,37-40H,3-10,15-20,25-32H2,1-2H3
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77.6n/an/an/an/an/an/an/an/a



Universit&aagrove; di Milano

Curated by PDSP Ki Database




Farmaco 58: 739-48 (2003)


Article DOI: 10.1016/S0014-827X(03)00113-7
BindingDB Entry DOI: 10.7270/Q21G0JVK
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50095134
PNG
((3S,4R)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-...)
Show SMILES CN1CC[C@H]([C@@H](C1)C(=O)NCc1ccc(CNC(=O)c2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C28H29Cl2N3O2/c1-33-15-14-25(21-6-10-23(29)11-7-21)26(18-33)28(35)32-17-20-4-2-19(3-5-20)16-31-27(34)22-8-12-24(30)13-9-22/h2-13,25-26H,14-18H2,1H3,(H,31,34)(H,32,35)/t25-,26+/m0/s1
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84n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of [3H]-5-HT uptake into rat synaptosomes by Serotonin transporter


Bioorg Med Chem Lett 10: 2741-3 (2000)


Article DOI: 10.1016/s0960-894x(00)00576-x
BindingDB Entry DOI: 10.7270/Q2KK9B1R
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50184532
PNG
((2S)-2-(6-butyl-2-(4-tert-butyl-1H-imidazol-1-yl)p...)
Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)C(C)(C)C
Show InChI InChI=1S/C26H44N6O2/c1-8-10-12-20-16-23(31-25(29-20)32-17-22(28-18-32)26(5,6)7)30-21(15-19(3)4)24(33)27-13-11-14-34-9-2/h16-19,21H,8-15H2,1-7H3,(H,27,33)(H,29,30,31)/t21-/m0/s1
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85n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell


Bioorg Med Chem Lett 16: 2724-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM86292
PNG
(2-[4-(2-Methyl-1H-imidazol-1-yl)-2-butynyl]isoxazo...)
Show SMILES Cc1nccn1CC#CCN1OCCC1=O
Show InChI InChI=1S/C11H13N3O2/c1-10-12-5-8-13(10)6-2-3-7-14-11(15)4-9-16-14/h5,8H,4,6-7,9H2,1H3
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87.1n/an/an/an/an/an/an/an/a



Universit&aagrove; di Milano

Curated by PDSP Ki Database




Farmaco 58: 739-48 (2003)


Article DOI: 10.1016/S0014-827X(03)00113-7
BindingDB Entry DOI: 10.7270/Q21G0JVK
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50184541
PNG
((2S)-2-(6-butyl-2-(4-methyl-1H-imidazol-1-yl)pyrim...)
Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(C)c1
Show InChI InChI=1S/C23H38N6O2/c1-6-8-10-19-14-21(28-23(26-19)29-15-18(5)25-16-29)27-20(13-17(3)4)22(30)24-11-9-12-31-7-2/h14-17,20H,6-13H2,1-5H3,(H,24,30)(H,26,27,28)/t20-/m0/s1
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90n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell


Bioorg Med Chem Lett 16: 2724-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM86290
PNG
(3-[4-(2-Methyl-1H-imidazol-1-yl)-2-butynyl]oxy-del...)
Show SMILES Cc1nccn1CC#CCOC1=NOCC1
Show InChI InChI=1S/C11H13N3O2/c1-10-12-5-7-14(10)6-2-3-8-15-11-4-9-16-13-11/h5,7H,4,6,8-9H2,1H3
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91.2n/an/an/an/an/an/an/an/a



Universit&aagrove; di Milano

Curated by PDSP Ki Database




Farmaco 58: 739-48 (2003)


Article DOI: 10.1016/S0014-827X(03)00113-7
BindingDB Entry DOI: 10.7270/Q21G0JVK
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50095139
PNG
((3S,4R)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-...)
Show SMILES COc1ccc(cc1)C(=O)NCc1ccc(CNC(=O)[C@@H]2CN(C)CC[C@H]2c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C29H32ClN3O3/c1-33-16-15-26(22-7-11-24(30)12-8-22)27(19-33)29(35)32-18-21-5-3-20(4-6-21)17-31-28(34)23-9-13-25(36-2)14-10-23/h3-14,26-27H,15-19H2,1-2H3,(H,31,34)(H,32,35)/t26-,27+/m0/s1
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92n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Inhibition of [3H]-5-HT uptake into rat synaptosomes by Serotonin transporter


Bioorg Med Chem Lett 10: 2741-3 (2000)


Article DOI: 10.1016/s0960-894x(00)00576-x
BindingDB Entry DOI: 10.7270/Q2KK9B1R
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM86294
PNG
(3-[4-(2,3-Dimethyl-1H-imidazolium-1-yl)-2-butynyl]...)
Show SMILES Cc1n(CC#CCOC2=NOCC2)cc[n+]1C
Show InChI InChI=1S/C12H16N3O2/c1-11-14(2)7-8-15(11)6-3-4-9-16-12-5-10-17-13-12/h7-8H,5-6,9-10H2,1-2H3/q+1
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93.3n/an/an/an/an/an/an/an/a



Universit&aagrove; di Milano

Curated by PDSP Ki Database




Farmaco 58: 739-48 (2003)


Article DOI: 10.1016/S0014-827X(03)00113-7
BindingDB Entry DOI: 10.7270/Q21G0JVK
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM86294
PNG
(3-[4-(2,3-Dimethyl-1H-imidazolium-1-yl)-2-butynyl]...)
Show SMILES Cc1n(CC#CCOC2=NOCC2)cc[n+]1C
Show InChI InChI=1S/C12H16N3O2/c1-11-14(2)7-8-15(11)6-3-4-9-16-12-5-10-17-13-12/h7-8H,5-6,9-10H2,1-2H3/q+1
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93.3n/an/an/an/an/an/an/an/a



Universit&aagrove; di Milano

Curated by PDSP Ki Database




Farmaco 58: 739-48 (2003)


Article DOI: 10.1016/S0014-827X(03)00113-7
BindingDB Entry DOI: 10.7270/Q21G0JVK
More data for this
Ligand-Target Pair
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50184542
PNG
((2S)-2-(6-butyl-2-(4-phenyl-1H-imidazol-1-yl)pyrim...)
Show SMILES CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(n1)-n1cnc(c1)-c1ccccc1
Show InChI InChI=1S/C28H40N6O2/c1-5-7-14-23-18-26(32-24(17-21(3)4)27(35)29-15-11-16-36-6-2)33-28(31-23)34-19-25(30-20-34)22-12-9-8-10-13-22/h8-10,12-13,18-21,24H,5-7,11,14-17H2,1-4H3,(H,29,35)(H,31,32,33)/t24-/m0/s1
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100n/an/an/an/an/an/an/an/a



Pharmacopeia Drug Discovery, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR2 receptor transfected in CHO cell


Bioorg Med Chem Lett 16: 2724-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.028
BindingDB Entry DOI: 10.7270/Q2KK9BBS
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM86292
PNG
(2-[4-(2-Methyl-1H-imidazol-1-yl)-2-butynyl]isoxazo...)
Show SMILES Cc1nccn1CC#CCN1OCCC1=O
Show InChI InChI=1S/C11H13N3O2/c1-10-12-5-8-13(10)6-2-3-7-14-11(15)4-9-16-14/h5,8H,4,6-7,9H2,1H3
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102n/an/an/an/an/an/an/an/a



Universit&aagrove; di Milano

Curated by PDSP Ki Database




Farmaco 58: 739-48 (2003)


Article DOI: 10.1016/S0014-827X(03)00113-7
BindingDB Entry DOI: 10.7270/Q21G0JVK
More data for this
Ligand-Target Pair
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