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Compile Data Set for Download or QSAR

Found 712 hits with Last Name = 'calligaro' and Initial = 'do'   
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
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM86231
PNG
(ATR | ATROPINE | Atropine,(-) | CAS_51-55-8 | CHEM...)
Show SMILES CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
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0.100n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Prog Neuropsychopharmacol Biol Psychiatry 27: 1125-43 (2003)


Article DOI: 10.1016/j.pnpbp.2003.09.008
BindingDB Entry DOI: 10.7270/Q2M61HTM
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM86231
PNG
(ATR | ATROPINE | Atropine,(-) | CAS_51-55-8 | CHEM...)
Show SMILES CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
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0.100n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Schizophr Res 37: 107-22 (1999)


BindingDB Entry DOI: 10.7270/Q23F4N5N
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM86231
PNG
(ATR | ATROPINE | Atropine,(-) | CAS_51-55-8 | CHEM...)
Show SMILES CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
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0.100n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Prog Neuropsychopharmacol Biol Psychiatry 27: 1125-43 (2003)


Article DOI: 10.1016/j.pnpbp.2003.09.008
BindingDB Entry DOI: 10.7270/Q2M61HTM
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM86231
PNG
(ATR | ATROPINE | Atropine,(-) | CAS_51-55-8 | CHEM...)
Show SMILES CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
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0.200n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Prog Neuropsychopharmacol Biol Psychiatry 27: 1125-43 (2003)


Article DOI: 10.1016/j.pnpbp.2003.09.008
BindingDB Entry DOI: 10.7270/Q2M61HTM
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM84994
PNG
(CAS_163091 | NSC_163091 | ORG-5222)
Show SMILES CN1CC2C(C1)c1cc(Cl)ccc1Oc1ccccc21
Show InChI InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3
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0.200n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Neuropsychopharmacology 14: 87-96 (1996)


Article DOI: 10.1016/0893-133X(94)00129-N
BindingDB Entry DOI: 10.7270/Q2445K1M
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM86231
PNG
(ATR | ATROPINE | Atropine,(-) | CAS_51-55-8 | CHEM...)
Show SMILES CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
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0.200n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Prog Neuropsychopharmacol Biol Psychiatry 27: 1125-43 (2003)


Article DOI: 10.1016/j.pnpbp.2003.09.008
BindingDB Entry DOI: 10.7270/Q2M61HTM
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM86231
PNG
(ATR | ATROPINE | Atropine,(-) | CAS_51-55-8 | CHEM...)
Show SMILES CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
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0.300n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Prog Neuropsychopharmacol Biol Psychiatry 27: 1125-43 (2003)


Article DOI: 10.1016/j.pnpbp.2003.09.008
BindingDB Entry DOI: 10.7270/Q2M61HTM
More data for this
Ligand-Target Pair
CHRM5


(Homo sapiens (Human))
BDBM86231
PNG
(ATR | ATROPINE | Atropine,(-) | CAS_51-55-8 | CHEM...)
Show SMILES CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
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0.400n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Schizophr Res 37: 107-22 (1999)


BindingDB Entry DOI: 10.7270/Q23F4N5N
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM84994
PNG
(CAS_163091 | NSC_163091 | ORG-5222)
Show SMILES CN1CC2C(C1)c1cc(Cl)ccc1Oc1ccccc21
Show InChI InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3
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0.400n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Neuropsychopharmacology 14: 87-96 (1996)


Article DOI: 10.1016/0893-133X(94)00129-N
BindingDB Entry DOI: 10.7270/Q2445K1M
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50019443
PNG
(1-(1H-Indol-4-yloxy)-3-isopropylamino-propan-2-ol ...)
Show SMILES CC(C)NCC(O)COc1cccc2[nH]ccc12
Show InChI InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3
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0.400n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at human adrenergic beta2 receptor


Bioorg Med Chem Lett 17: 5600-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.086
BindingDB Entry DOI: 10.7270/Q2FJ2GG0
More data for this
Ligand-Target Pair
CHRM5


(Homo sapiens (Human))
BDBM86231
PNG
(ATR | ATROPINE | Atropine,(-) | CAS_51-55-8 | CHEM...)
Show SMILES CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
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0.400n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Prog Neuropsychopharmacol Biol Psychiatry 27: 1125-43 (2003)


Article DOI: 10.1016/j.pnpbp.2003.09.008
BindingDB Entry DOI: 10.7270/Q2M61HTM
More data for this
Ligand-Target Pair
CHRM5


(Homo sapiens (Human))
BDBM86231
PNG
(ATR | ATROPINE | Atropine,(-) | CAS_51-55-8 | CHEM...)
Show SMILES CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
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0.5n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Prog Neuropsychopharmacol Biol Psychiatry 27: 1125-43 (2003)


Article DOI: 10.1016/j.pnpbp.2003.09.008
BindingDB Entry DOI: 10.7270/Q2M61HTM
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50019443
PNG
(1-(1H-Indol-4-yloxy)-3-isopropylamino-propan-2-ol ...)
Show SMILES CC(C)NCC(O)COc1cccc2[nH]ccc12
Show InChI InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3
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0.520n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at human adrenergic beta1 receptor


Bioorg Med Chem Lett 17: 5600-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.086
BindingDB Entry DOI: 10.7270/Q2FJ2GG0
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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0.600n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Neuropsychopharmacology 14: 87-96 (1996)


Article DOI: 10.1016/0893-133X(94)00129-N
BindingDB Entry DOI: 10.7270/Q2445K1M
More data for this
Ligand-Target Pair
CHRM5


(Homo sapiens (Human))
BDBM86231
PNG
(ATR | ATROPINE | Atropine,(-) | CAS_51-55-8 | CHEM...)
Show SMILES CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
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0.600n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Prog Neuropsychopharmacol Biol Psychiatry 27: 1125-43 (2003)


Article DOI: 10.1016/j.pnpbp.2003.09.008
BindingDB Entry DOI: 10.7270/Q2M61HTM
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM86231
PNG
(ATR | ATROPINE | Atropine,(-) | CAS_51-55-8 | CHEM...)
Show SMILES CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
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0.700n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Prog Neuropsychopharmacol Biol Psychiatry 27: 1125-43 (2003)


Article DOI: 10.1016/j.pnpbp.2003.09.008
BindingDB Entry DOI: 10.7270/Q2M61HTM
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM86231
PNG
(ATR | ATROPINE | Atropine,(-) | CAS_51-55-8 | CHEM...)
Show SMILES CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
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0.700n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Schizophr Res 37: 107-22 (1999)


BindingDB Entry DOI: 10.7270/Q23F4N5N
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM86231
PNG
(ATR | ATROPINE | Atropine,(-) | CAS_51-55-8 | CHEM...)
Show SMILES CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
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0.800n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Prog Neuropsychopharmacol Biol Psychiatry 27: 1125-43 (2003)


Article DOI: 10.1016/j.pnpbp.2003.09.008
BindingDB Entry DOI: 10.7270/Q2M61HTM
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM86231
PNG
(ATR | ATROPINE | Atropine,(-) | CAS_51-55-8 | CHEM...)
Show SMILES CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
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0.900n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Prog Neuropsychopharmacol Biol Psychiatry 27: 1125-43 (2003)


Article DOI: 10.1016/j.pnpbp.2003.09.008
BindingDB Entry DOI: 10.7270/Q2M61HTM
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM86231
PNG
(ATR | ATROPINE | Atropine,(-) | CAS_51-55-8 | CHEM...)
Show SMILES CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
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1n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Prog Neuropsychopharmacol Biol Psychiatry 27: 1125-43 (2003)


Article DOI: 10.1016/j.pnpbp.2003.09.008
BindingDB Entry DOI: 10.7270/Q2M61HTM
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM84994
PNG
(CAS_163091 | NSC_163091 | ORG-5222)
Show SMILES CN1CC2C(C1)c1cc(Cl)ccc1Oc1ccccc21
Show InChI InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3
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1n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Neuropsychopharmacology 14: 87-96 (1996)


Article DOI: 10.1016/0893-133X(94)00129-N
BindingDB Entry DOI: 10.7270/Q2445K1M
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM86231
PNG
(ATR | ATROPINE | Atropine,(-) | CAS_51-55-8 | CHEM...)
Show SMILES CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
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1n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Schizophr Res 37: 107-22 (1999)


BindingDB Entry DOI: 10.7270/Q23F4N5N
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM86231
PNG
(ATR | ATROPINE | Atropine,(-) | CAS_51-55-8 | CHEM...)
Show SMILES CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
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1n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Schizophr Res 37: 107-22 (1999)


BindingDB Entry DOI: 10.7270/Q23F4N5N
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM84994
PNG
(CAS_163091 | NSC_163091 | ORG-5222)
Show SMILES CN1CC2C(C1)c1cc(Cl)ccc1Oc1ccccc21
Show InChI InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3
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1n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Neuropsychopharmacology 14: 87-96 (1996)


Article DOI: 10.1016/0893-133X(94)00129-N
BindingDB Entry DOI: 10.7270/Q2445K1M
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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1n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Neuropsychopharmacology 14: 87-96 (1996)


Article DOI: 10.1016/0893-133X(94)00129-N
BindingDB Entry DOI: 10.7270/Q2445K1M
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM86231
PNG
(ATR | ATROPINE | Atropine,(-) | CAS_51-55-8 | CHEM...)
Show SMILES CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
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1n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Prog Neuropsychopharmacol Biol Psychiatry 27: 1125-43 (2003)


Article DOI: 10.1016/j.pnpbp.2003.09.008
BindingDB Entry DOI: 10.7270/Q2M61HTM
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM86231
PNG
(ATR | ATROPINE | Atropine,(-) | CAS_51-55-8 | CHEM...)
Show SMILES CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
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1.10n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Prog Neuropsychopharmacol Biol Psychiatry 27: 1125-43 (2003)


Article DOI: 10.1016/j.pnpbp.2003.09.008
BindingDB Entry DOI: 10.7270/Q2M61HTM
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50220910
PNG
((S)-1-(1H-indol-4-yloxy)-3-(cyclohexylamino)propan...)
Show SMILES O[C@@H](CNC1CCCCC1)COc1cccc2[nH]ccc12
Show InChI InChI=1S/C17H24N2O2/c20-14(11-19-13-5-2-1-3-6-13)12-21-17-8-4-7-16-15(17)9-10-18-16/h4,7-10,13-14,18-20H,1-3,5-6,11-12H2/t14-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]DPAT from human 5HT1A receptor


Bioorg Med Chem Lett 17: 5600-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.086
BindingDB Entry DOI: 10.7270/Q2FJ2GG0
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM22869
PNG
(6-chloro-10-(4-methylpiperazin-1-yl)-2,9-diazatric...)
Show SMILES CN1CCN(CC1)C1=c2ccccc2=Nc2ccc(Cl)cc2N1
Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,21H,8-11H2,1H3
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1.40n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Neuropsychopharmacology 14: 87-96 (1996)


Article DOI: 10.1016/0893-133X(94)00129-N
BindingDB Entry DOI: 10.7270/Q2445K1M
More data for this
Ligand-Target Pair
DOPAMINE


(RAT)
BDBM82247
PNG
(8-Chloro-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-b...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2[C@H](C1)c1ccccc1
Show InChI InChI=1S/C17H18ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3/t15-/m1/s1
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1.40n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Schizophr Res 37: 107-22 (1999)


BindingDB Entry DOI: 10.7270/Q23F4N5N
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM22869
PNG
(6-chloro-10-(4-methylpiperazin-1-yl)-2,9-diazatric...)
Show SMILES CN1CCN(CC1)C1=c2ccccc2=Nc2ccc(Cl)cc2N1
Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,21H,8-11H2,1H3
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1.40n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Prog Neuropsychopharmacol Biol Psychiatry 27: 1125-43 (2003)


Article DOI: 10.1016/j.pnpbp.2003.09.008
BindingDB Entry DOI: 10.7270/Q2M61HTM
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM86231
PNG
(ATR | ATROPINE | Atropine,(-) | CAS_51-55-8 | CHEM...)
Show SMILES CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
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1.5n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Prog Neuropsychopharmacol Biol Psychiatry 27: 1125-43 (2003)


Article DOI: 10.1016/j.pnpbp.2003.09.008
BindingDB Entry DOI: 10.7270/Q2M61HTM
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50106483
PNG
(4-Fluoro-N-[3-(1-methyl-piperidin-4-yl)-1H-indol-4...)
Show SMILES CN1CCC(CC1)c1c[nH]c2cccc(NC(=O)c3ccc(F)cc3)c12
Show InChI InChI=1S/C21H22FN3O/c1-25-11-9-14(10-12-25)17-13-23-18-3-2-4-19(20(17)18)24-21(26)15-5-7-16(22)8-6-15/h2-8,13-14,23H,9-12H2,1H3,(H,24,26)
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1.60n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human 5-hydroxytryptamine 1F receptor


J Med Chem 44: 4031-4 (2001)


Article DOI: 10.1021/jm0155190
BindingDB Entry DOI: 10.7270/Q22Z168B
More data for this
Ligand-Target Pair
Cholinergic, muscarinic


(GUINEA PIG)
BDBM86231
PNG
(ATR | ATROPINE | Atropine,(-) | CAS_51-55-8 | CHEM...)
Show SMILES CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
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1.70n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Prog Neuropsychopharmacol Biol Psychiatry 27: 1125-43 (2003)


Article DOI: 10.1016/j.pnpbp.2003.09.008
BindingDB Entry DOI: 10.7270/Q2M61HTM
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM22869
PNG
(6-chloro-10-(4-methylpiperazin-1-yl)-2,9-diazatric...)
Show SMILES CN1CCN(CC1)C1=c2ccccc2=Nc2ccc(Cl)cc2N1
Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,21H,8-11H2,1H3
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1.90n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Prog Neuropsychopharmacol Biol Psychiatry 27: 1125-43 (2003)


Article DOI: 10.1016/j.pnpbp.2003.09.008
BindingDB Entry DOI: 10.7270/Q2M61HTM
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM22869
PNG
(6-chloro-10-(4-methylpiperazin-1-yl)-2,9-diazatric...)
Show SMILES CN1CCN(CC1)C1=c2ccccc2=Nc2ccc(Cl)cc2N1
Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,21H,8-11H2,1H3
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1.90n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Neuropsychopharmacology 14: 87-96 (1996)


Article DOI: 10.1016/0893-133X(94)00129-N
BindingDB Entry DOI: 10.7270/Q2445K1M
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM82479
PNG
(CAS_132539-06-1 | NSC_4585 | OLANZAPINE)
Show SMILES CN1CCN(CC1)C1=c2cc(C)sc2=Nc2ccccc2N1
Show InChI InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,18H,7-10H2,1-2H3
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1.90n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Neuropsychopharmacology 14: 87-96 (1996)


Article DOI: 10.1016/0893-133X(94)00129-N
BindingDB Entry DOI: 10.7270/Q2445K1M
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(RAT)
BDBM82479
PNG
(CAS_132539-06-1 | NSC_4585 | OLANZAPINE)
Show SMILES CN1CCN(CC1)C1=c2cc(C)sc2=Nc2ccccc2N1
Show InChI InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,18H,7-10H2,1-2H3
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1.90n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Prog Neuropsychopharmacol Biol Psychiatry 27: 1125-43 (2003)


Article DOI: 10.1016/j.pnpbp.2003.09.008
BindingDB Entry DOI: 10.7270/Q2M61HTM
More data for this
Ligand-Target Pair
Histamine H1 receptor


(RAT)
BDBM84994
PNG
(CAS_163091 | NSC_163091 | ORG-5222)
Show SMILES CN1CC2C(C1)c1cc(Cl)ccc1Oc1ccccc21
Show InChI InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3
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2n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Neuropsychopharmacology 14: 87-96 (1996)


Article DOI: 10.1016/0893-133X(94)00129-N
BindingDB Entry DOI: 10.7270/Q2445K1M
More data for this
Ligand-Target Pair
Alpha-1A adrenergic 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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2n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Neuropsychopharmacology 14: 87-96 (1996)


Article DOI: 10.1016/0893-133X(94)00129-N
BindingDB Entry DOI: 10.7270/Q2445K1M
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM82479
PNG
(CAS_132539-06-1 | NSC_4585 | OLANZAPINE)
Show SMILES CN1CCN(CC1)C1=c2cc(C)sc2=Nc2ccccc2N1
Show InChI InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,18H,7-10H2,1-2H3
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2n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Neuropsychopharmacology 14: 87-96 (1996)


Article DOI: 10.1016/0893-133X(94)00129-N
BindingDB Entry DOI: 10.7270/Q2445K1M
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50220910
PNG
((S)-1-(1H-indol-4-yloxy)-3-(cyclohexylamino)propan...)
Show SMILES O[C@@H](CNC1CCCCC1)COc1cccc2[nH]ccc12
Show InChI InChI=1S/C17H24N2O2/c20-14(11-19-13-5-2-1-3-6-13)12-21-17-8-4-7-16-15(17)9-10-18-16/h4,7-10,13-14,18-20H,1-3,5-6,11-12H2/t14-/m0/s1
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2.40n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at human adrenergic beta1 receptor


Bioorg Med Chem Lett 17: 5600-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.086
BindingDB Entry DOI: 10.7270/Q2FJ2GG0
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM82479
PNG
(CAS_132539-06-1 | NSC_4585 | OLANZAPINE)
Show SMILES CN1CCN(CC1)C1=c2cc(C)sc2=Nc2ccccc2N1
Show InChI InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,18H,7-10H2,1-2H3
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Lilly Research Laboratories

Curated by PDSP Ki Database




Schizophr Res 37: 107-22 (1999)


BindingDB Entry DOI: 10.7270/Q23F4N5N
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM82479
PNG
(CAS_132539-06-1 | NSC_4585 | OLANZAPINE)
Show SMILES CN1CCN(CC1)C1=c2cc(C)sc2=Nc2ccccc2N1
Show InChI InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,18H,7-10H2,1-2H3
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Lilly Research Laboratories

Curated by PDSP Ki Database




Prog Neuropsychopharmacol Biol Psychiatry 27: 1125-43 (2003)


Article DOI: 10.1016/j.pnpbp.2003.09.008
BindingDB Entry DOI: 10.7270/Q2M61HTM
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM82479
PNG
(CAS_132539-06-1 | NSC_4585 | OLANZAPINE)
Show SMILES CN1CCN(CC1)C1=c2cc(C)sc2=Nc2ccccc2N1
Show InChI InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,18H,7-10H2,1-2H3
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2.5n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Neuropsychopharmacology 14: 87-96 (1996)


Article DOI: 10.1016/0893-133X(94)00129-N
BindingDB Entry DOI: 10.7270/Q2445K1M
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50002338
PNG
((Thioridazine)10-[2-(1-Methyl-piperidin-2-yl)-ethy...)
Show SMILES CSc1ccc2Sc3ccccc3N(CCC3CCCCN3C)c2c1
Show InChI InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
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2.70n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Prog Neuropsychopharmacol Biol Psychiatry 27: 1125-43 (2003)


Article DOI: 10.1016/j.pnpbp.2003.09.008
BindingDB Entry DOI: 10.7270/Q2M61HTM
More data for this
Ligand-Target Pair
adrenergic Alpha2


(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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3n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Neuropsychopharmacology 14: 87-96 (1996)


Article DOI: 10.1016/0893-133X(94)00129-N
BindingDB Entry DOI: 10.7270/Q2445K1M
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) 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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3n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by PDSP Ki Database




Neuropsychopharmacology 14: 87-96 (1996)


Article DOI: 10.1016/0893-133X(94)00129-N
BindingDB Entry DOI: 10.7270/Q2445K1M
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50220914
PNG
(1-(1H-indol-4-yloxy)-3-(cyclohexylamino)propan-2-o...)
Show SMILES OC(CNC1CCCCC1)COc1cccc2[nH]ccc12
Show InChI InChI=1S/C17H24N2O2/c20-14(11-19-13-5-2-1-3-6-13)12-21-17-8-4-7-16-15(17)9-10-18-16/h4,7-10,13-14,18-20H,1-3,5-6,11-12H2
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3.60n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]DPAT from human 5HT1A receptor


Bioorg Med Chem Lett 17: 5600-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.086
BindingDB Entry DOI: 10.7270/Q2FJ2GG0
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50220910
PNG
((S)-1-(1H-indol-4-yloxy)-3-(cyclohexylamino)propan...)
Show SMILES O[C@@H](CNC1CCCCC1)COc1cccc2[nH]ccc12
Show InChI InChI=1S/C17H24N2O2/c20-14(11-19-13-5-2-1-3-6-13)12-21-17-8-4-7-16-15(17)9-10-18-16/h4,7-10,13-14,18-20H,1-3,5-6,11-12H2/t14-/m0/s1
PDB
MMDB

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3.80n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at human adrenergic beta2 receptor


Bioorg Med Chem Lett 17: 5600-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.086
BindingDB Entry DOI: 10.7270/Q2FJ2GG0
More data for this
Ligand-Target Pair
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