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Compile Data Set for Download or QSAR

Found 647 hits with Last Name = 'shaik' and Initial = 'ab'   
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
D(3) dopamine receptor


(Homo sapiens)
BDBM50007518
PNG
((S)-3-chloro-5-ethyl-N-((1-ethylpyrrolidin-2-yl)me...)
Show SMILES CCN1CCC[C@H]1CNC(=O)c1c(O)c(CC)cc(Cl)c1OC
Show InChI InChI=1S/C17H25ClN2O3/c1-4-11-9-13(18)16(23-3)14(15(11)21)17(22)19-10-12-7-6-8-20(12)5-2/h9,12,21H,4-8,10H2,1-3H3,(H,19,22)/t12-/m0/s1
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0.107n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation cou...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01353
BindingDB Entry DOI: 10.7270/Q2BV7MF8
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50007518
PNG
((S)-3-chloro-5-ethyl-N-((1-ethylpyrrolidin-2-yl)me...)
Show SMILES CCN1CCC[C@H]1CNC(=O)c1c(O)c(CC)cc(Cl)c1OC
Show InChI InChI=1S/C17H25ClN2O3/c1-4-11-9-13(18)16(23-3)14(15(11)21)17(22)19-10-12-7-6-8-20(12)5-2/h9,12,21H,4-8,10H2,1-3H3,(H,19,22)/t12-/m0/s1
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0.117n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation co...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01353
BindingDB Entry DOI: 10.7270/Q2BV7MF8
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM554479
PNG
(US11337971, Compound 18)
Show SMILES CCc1cccc(N2CCN(CCCCCNC(=O)c3cc4ccccc4n3)CC2)c1Cl
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0.142n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding at dopamine D2-like receptors was determined using previously described methods. Membranes were prepared from HEK293 cells expressing human D...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2DF6VDT
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM554481
PNG
(US11337971, Compound 20)
Show SMILES CCc1cccc(N2CCN(CCCCCNC(=O)c3cc4ccccc4o3)CC2)c1Cl
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0.153n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding at dopamine D2-like receptors was determined using previously described methods. Membranes were prepared from HEK293 cells expressing human D...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2DF6VDT
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM554496
PNG
(US11337971, Compound 40)
Show SMILES CCc1ccc(OC)c(c1)N1CCN(CCCC(O)CNC(=O)c2cc3ccccc3n2)CC1
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0.200n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding at dopamine D2-like receptors was determined using previously described methods. Membranes were prepared from HEK293 cells expressing human D...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2DF6VDT
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50530563
PNG
(CHEMBL4519938 | US11337971, Compound (R)-19)
Show SMILES CCc1cccc(N2CCN(C[C@H](O)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl |r|
Show InChI InChI=1S/C25H31ClN4O2/c1-2-18-7-5-9-23(24(18)26)30-14-12-29(13-15-30)17-20(31)10-11-27-25(32)22-16-19-6-3-4-8-21(19)28-22/h3-9,16,20,28,31H,2,10-15,17H2,1H3,(H,27,32)/t20-/m1/s1
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0.245n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding at dopamine D2-like receptors was determined using previously described methods. Membranes were prepared from HEK293 cells expressing human D...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2DF6VDT
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50017698
PNG
(4-(4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl)-N,N...)
Show SMILES CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3
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0.268n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membrane incubated for 60 mins by radioligand binding assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00611
BindingDB Entry DOI: 10.7270/Q2N301V5
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens)
BDBM50573367
PNG
(CHEMBL4865434)
Show SMILES CCCN1CCC[C@H]1CNC(=O)c1c(O)c(CC)cc(Cl)c1OC |r|
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0.281n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation cou...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01353
BindingDB Entry DOI: 10.7270/Q2BV7MF8
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50530563
PNG
(CHEMBL4519938 | US11337971, Compound (R)-19)
Show SMILES CCc1cccc(N2CCN(C[C@H](O)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl |r|
Show InChI InChI=1S/C25H31ClN4O2/c1-2-18-7-5-9-23(24(18)26)30-14-12-29(13-15-30)17-20(31)10-11-27-25(32)22-16-19-6-3-4-8-21(19)28-22/h3-9,16,20,28,31H,2,10-15,17H2,1H3,(H,27,32)/t20-/m1/s1
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0.290n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting meth...


J Med Chem 62: 9061-9077 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00607
BindingDB Entry DOI: 10.7270/Q2TF01S8
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50530563
PNG
(CHEMBL4519938 | US11337971, Compound (R)-19)
Show SMILES CCc1cccc(N2CCN(C[C@H](O)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl |r|
Show InChI InChI=1S/C25H31ClN4O2/c1-2-18-7-5-9-23(24(18)26)30-14-12-29(13-15-30)17-20(31)10-11-27-25(32)22-16-19-6-3-4-8-21(19)28-22/h3-9,16,20,28,31H,2,10-15,17H2,1H3,(H,27,32)/t20-/m1/s1
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0.290n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding at dopamine D2-like receptors was determined using previously described methods. Membranes were prepared from HEK293 cells expressing human D...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2DF6VDT
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50530563
PNG
(CHEMBL4519938 | US11337971, Compound (R)-19)
Show SMILES CCc1cccc(N2CCN(C[C@H](O)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl |r|
Show InChI InChI=1S/C25H31ClN4O2/c1-2-18-7-5-9-23(24(18)26)30-14-12-29(13-15-30)17-20(31)10-11-27-25(32)22-16-19-6-3-4-8-21(19)28-22/h3-9,16,20,28,31H,2,10-15,17H2,1H3,(H,27,32)/t20-/m1/s1
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0.290n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting meth...


J Med Chem 62: 9061-9077 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00607
BindingDB Entry DOI: 10.7270/Q2TF01S8
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM554483
PNG
(US11337971, Compound 22)
Show SMILES CCc1cccc(N2CCN(CCCCCNC(=O)c3cn4ccccc4n3)CC2)c1Cl
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0.330n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding at dopamine D2-like receptors was determined using previously described methods. Membranes were prepared from HEK293 cells expressing human D...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2DF6VDT
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM554491
PNG
(US11337971, Compound 28)
Show SMILES CCc1cc(Cl)c(OC)c(c1)N1CCN(CCCCCNC(=O)c2cc3ccccc3n2)CC1
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0.341n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding at dopamine D2-like receptors was determined using previously described methods. Membranes were prepared from HEK293 cells expressing human D...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2DF6VDT
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50530577
PNG
(CHEMBL4451683 | US11337971, Compound (+-)-19)
Show SMILES CCc1cccc(N2CCN(CC(O)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl
Show InChI InChI=1S/C25H31ClN4O2/c1-2-18-7-5-9-23(24(18)26)30-14-12-29(13-15-30)17-20(31)10-11-27-25(32)22-16-19-6-3-4-8-21(19)28-22/h3-9,16,20,28,31H,2,10-15,17H2,1H3,(H,27,32)
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0.351n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding at dopamine D2-like receptors was determined using previously described methods. Membranes were prepared from HEK293 cells expressing human D...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2DF6VDT
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM554480
PNG
(US11337971, Compound 19)
Show SMILES CCc1cccc(N2CCN(CCC(O)CCNC(=O)c3cc4ccccc4n3)CC2)c1Cl
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0.362n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding at dopamine D2-like receptors was determined using previously described methods. Membranes were prepared from HEK293 cells expressing human D...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2DF6VDT
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50530572
PNG
(CHEMBL4584497 | US11337971, Compound (R)-C5a)
Show SMILES CCc1cccc(N2CCN(C[C@H](F)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl |r|
Show InChI InChI=1S/C25H30ClFN4O/c1-2-18-7-5-9-23(24(18)26)31-14-12-30(13-15-31)17-20(27)10-11-28-25(32)22-16-19-6-3-4-8-21(19)29-22/h3-9,16,20,29H,2,10-15,17H2,1H3,(H,28,32)/t20-/m1/s1
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0.373n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting meth...


J Med Chem 62: 9061-9077 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00607
BindingDB Entry DOI: 10.7270/Q2TF01S8
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50530572
PNG
(CHEMBL4584497 | US11337971, Compound (R)-C5a)
Show SMILES CCc1cccc(N2CCN(C[C@H](F)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl |r|
Show InChI InChI=1S/C25H30ClFN4O/c1-2-18-7-5-9-23(24(18)26)31-14-12-30(13-15-31)17-20(27)10-11-28-25(32)22-16-19-6-3-4-8-21(19)29-22/h3-9,16,20,29H,2,10-15,17H2,1H3,(H,28,32)/t20-/m1/s1
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0.373n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting meth...


J Med Chem 62: 9061-9077 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00607
BindingDB Entry DOI: 10.7270/Q2TF01S8
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50530572
PNG
(CHEMBL4584497 | US11337971, Compound (R)-C5a)
Show SMILES CCc1cccc(N2CCN(C[C@H](F)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl |r|
Show InChI InChI=1S/C25H30ClFN4O/c1-2-18-7-5-9-23(24(18)26)31-14-12-30(13-15-31)17-20(27)10-11-28-25(32)22-16-19-6-3-4-8-21(19)29-22/h3-9,16,20,29H,2,10-15,17H2,1H3,(H,28,32)/t20-/m1/s1
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0.373n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding at dopamine D2-like receptors was determined using previously described methods. Membranes were prepared from HEK293 cells expressing human D...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2DF6VDT
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50585129
PNG
(CHEMBL5077645)
Show SMILES [H][C@@]12CCC[C@@](CCN1C\C=C\c1ccccc1)([C@@H]2O)c1cccc(O)c1 |r,THB:9:8:4.3.2:18|
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0.377n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membrane incubated for 60 mins by radioligand binding assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00611
BindingDB Entry DOI: 10.7270/Q2N301V5
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens)
BDBM50573366
PNG
(CHEMBL4861573)
Show SMILES Cl.CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2)c1O |r|
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0.431n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation cou...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01353
BindingDB Entry DOI: 10.7270/Q2BV7MF8
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM554480
PNG
(US11337971, Compound 19)
Show SMILES CCc1cccc(N2CCN(CCC(O)CCNC(=O)c3cc4ccccc4n3)CC2)c1Cl
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0.433n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding at dopamine D2-like receptors was determined using previously described methods. Membranes were prepared from HEK293 cells expressing human D...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2DF6VDT
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50530577
PNG
(CHEMBL4451683 | US11337971, Compound (+-)-19)
Show SMILES CCc1cccc(N2CCN(CC(O)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl
Show InChI InChI=1S/C25H31ClN4O2/c1-2-18-7-5-9-23(24(18)26)30-14-12-29(13-15-30)17-20(31)10-11-27-25(32)22-16-19-6-3-4-8-21(19)28-22/h3-9,16,20,28,31H,2,10-15,17H2,1H3,(H,27,32)
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0.433n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting meth...


J Med Chem 62: 9061-9077 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00607
BindingDB Entry DOI: 10.7270/Q2TF01S8
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50530577
PNG
(CHEMBL4451683 | US11337971, Compound (+-)-19)
Show SMILES CCc1cccc(N2CCN(CC(O)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl
Show InChI InChI=1S/C25H31ClN4O2/c1-2-18-7-5-9-23(24(18)26)30-14-12-29(13-15-30)17-20(31)10-11-27-25(32)22-16-19-6-3-4-8-21(19)28-22/h3-9,16,20,28,31H,2,10-15,17H2,1H3,(H,27,32)
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0.433n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting meth...


J Med Chem 62: 9061-9077 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00607
BindingDB Entry DOI: 10.7270/Q2TF01S8
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens)
BDBM50573380
PNG
(CHEMBL4873313)
Show SMILES CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2C[C@H](CN2)OCCCCOc2ccc3CCC(=O)Nc3c2)c1O |r|
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0.436n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation cou...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01353
BindingDB Entry DOI: 10.7270/Q2BV7MF8
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens)
BDBM50573381
PNG
(CHEMBL4864320)
Show SMILES CCCN1C[C@@H](C[C@H]1CNC(=O)c1c(O)c(CC)cc(Cl)c1OC)OCCCCOc1ccc2CCC(=O)Nc2c1 |r|
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0.444n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation cou...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01353
BindingDB Entry DOI: 10.7270/Q2BV7MF8
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50530570
PNG
(CHEMBL4515234 | US11337971, Compound C5a)
Show SMILES CCc1cccc(N2CCN(CC(F)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl
Show InChI InChI=1S/C25H30ClFN4O/c1-2-18-7-5-9-23(24(18)26)31-14-12-30(13-15-31)17-20(27)10-11-28-25(32)22-16-19-6-3-4-8-21(19)29-22/h3-9,16,20,29H,2,10-15,17H2,1H3,(H,28,32)
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0.482n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding at dopamine D2-like receptors was determined using previously described methods. Membranes were prepared from HEK293 cells expressing human D...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2DF6VDT
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens)
BDBM50573383
PNG
(CHEMBL4850300)
Show SMILES CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2C[C@H](CN2)OCCCCNC(=O)c2cc3ccccc3o2)c1O |r|
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0.493n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation cou...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01353
BindingDB Entry DOI: 10.7270/Q2BV7MF8
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens)
BDBM50573385
PNG
(CHEMBL4846561)
Show SMILES CCN1C[C@@H](C[C@H]1CNC(=O)c1c(O)c(CC)cc(Cl)c1OC)OCCCCNC(=O)c1cc2ccccc2o1 |r|
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0.499n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation cou...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01353
BindingDB Entry DOI: 10.7270/Q2BV7MF8
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM554489
PNG
(US11337971, Compound 26)
Show SMILES CCc1cccc(N2CCN(CCCCCNC(=O)c3nc(C)c[nH]3)CC2)c1Cl
PDB

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0.620n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding at dopamine D2-like receptors was determined using previously described methods. Membranes were prepared from HEK293 cells expressing human D...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2DF6VDT
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50585128
PNG
(CHEMBL5080654)
Show SMILES [H][C@@]12CCC[C@@](CCN1CCc1ccccc1)(\C2=C\C(=O)OCC)c1cccc(O)c1 |r,THB:9:8:4.3.2:17|
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0.633n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membrane incubated for 60 mins by radioligand binding assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00611
BindingDB Entry DOI: 10.7270/Q2N301V5
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50130293
PNG
(7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}...)
Show SMILES Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl
Show InChI InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
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0.687n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation co...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01353
BindingDB Entry DOI: 10.7270/Q2BV7MF8
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50573367
PNG
(CHEMBL4865434)
Show SMILES CCCN1CCC[C@H]1CNC(=O)c1c(O)c(CC)cc(Cl)c1OC |r|
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TBA

Assay Description
Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation co...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01353
BindingDB Entry DOI: 10.7270/Q2BV7MF8
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50530564
PNG
(CHEMBL4483569 | US11337971, Compound (S)-19)
Show SMILES CCc1cccc(N2CCN(C[C@@H](O)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl |r|
Show InChI InChI=1S/C25H31ClN4O2/c1-2-18-7-5-9-23(24(18)26)30-14-12-29(13-15-30)17-20(31)10-11-27-25(32)22-16-19-6-3-4-8-21(19)28-22/h3-9,16,20,28,31H,2,10-15,17H2,1H3,(H,27,32)/t20-/m0/s1
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0.700n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding at dopamine D2-like receptors was determined using previously described methods. Membranes were prepared from HEK293 cells expressing human D...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2DF6VDT
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50530570
PNG
(CHEMBL4515234 | US11337971, Compound C5a)
Show SMILES CCc1cccc(N2CCN(CC(F)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl
Show InChI InChI=1S/C25H30ClFN4O/c1-2-18-7-5-9-23(24(18)26)31-14-12-30(13-15-31)17-20(27)10-11-28-25(32)22-16-19-6-3-4-8-21(19)29-22/h3-9,16,20,29H,2,10-15,17H2,1H3,(H,28,32)
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0.756n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting meth...


J Med Chem 62: 9061-9077 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00607
BindingDB Entry DOI: 10.7270/Q2TF01S8
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50530570
PNG
(CHEMBL4515234 | US11337971, Compound C5a)
Show SMILES CCc1cccc(N2CCN(CC(F)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl
Show InChI InChI=1S/C25H30ClFN4O/c1-2-18-7-5-9-23(24(18)26)31-14-12-30(13-15-31)17-20(27)10-11-28-25(32)22-16-19-6-3-4-8-21(19)29-22/h3-9,16,20,29H,2,10-15,17H2,1H3,(H,28,32)
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0.756n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting meth...


J Med Chem 62: 9061-9077 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00607
BindingDB Entry DOI: 10.7270/Q2TF01S8
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50530570
PNG
(CHEMBL4515234 | US11337971, Compound C5a)
Show SMILES CCc1cccc(N2CCN(CC(F)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl
Show InChI InChI=1S/C25H30ClFN4O/c1-2-18-7-5-9-23(24(18)26)31-14-12-30(13-15-31)17-20(27)10-11-28-25(32)22-16-19-6-3-4-8-21(19)29-22/h3-9,16,20,29H,2,10-15,17H2,1H3,(H,28,32)
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0.756n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding at dopamine D2-like receptors was determined using previously described methods. Membranes were prepared from HEK293 cells expressing human D...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2DF6VDT
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens)
BDBM50573382
PNG
(CHEMBL4860478)
Show SMILES CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2C[C@H](CN2)OCCCCNC(=O)c2cc3ccccc3[nH]2)c1O |r|
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0.797n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation cou...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01353
BindingDB Entry DOI: 10.7270/Q2BV7MF8
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens)
BDBM50573388
PNG
(CHEMBL4847432)
Show SMILES CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2C[C@H](CN2)OCCCCO)c1O |r|
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0.815n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation cou...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01353
BindingDB Entry DOI: 10.7270/Q2BV7MF8
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50585107
PNG
(CHEMBL5085974)
Show SMILES CN(C)C(=O)C(CCN1CCN(CC1)c1cccc(Cl)c1Cl)(c1ccccc1)c1ccccc1
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0.832n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membrane incubated for 60 mins by radioligand binding assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00611
BindingDB Entry DOI: 10.7270/Q2N301V5
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50530573
PNG
(CHEMBL4446609 | US11337971, Compound (S)-C5a)
Show SMILES CCc1cccc(N2CCN(C[C@@H](F)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl |r|
Show InChI InChI=1S/C25H30ClFN4O/c1-2-18-7-5-9-23(24(18)26)31-14-12-30(13-15-31)17-20(27)10-11-28-25(32)22-16-19-6-3-4-8-21(19)29-22/h3-9,16,20,29H,2,10-15,17H2,1H3,(H,28,32)/t20-/m0/s1
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0.840n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting meth...


J Med Chem 62: 9061-9077 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00607
BindingDB Entry DOI: 10.7270/Q2TF01S8
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50530573
PNG
(CHEMBL4446609 | US11337971, Compound (S)-C5a)
Show SMILES CCc1cccc(N2CCN(C[C@@H](F)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl |r|
Show InChI InChI=1S/C25H30ClFN4O/c1-2-18-7-5-9-23(24(18)26)31-14-12-30(13-15-31)17-20(27)10-11-28-25(32)22-16-19-6-3-4-8-21(19)29-22/h3-9,16,20,29H,2,10-15,17H2,1H3,(H,28,32)/t20-/m0/s1
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0.840n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting meth...


J Med Chem 62: 9061-9077 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00607
BindingDB Entry DOI: 10.7270/Q2TF01S8
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50530573
PNG
(CHEMBL4446609 | US11337971, Compound (S)-C5a)
Show SMILES CCc1cccc(N2CCN(C[C@@H](F)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl |r|
Show InChI InChI=1S/C25H30ClFN4O/c1-2-18-7-5-9-23(24(18)26)31-14-12-30(13-15-31)17-20(27)10-11-28-25(32)22-16-19-6-3-4-8-21(19)29-22/h3-9,16,20,29H,2,10-15,17H2,1H3,(H,28,32)/t20-/m0/s1
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0.840n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding at dopamine D2-like receptors was determined using previously described methods. Membranes were prepared from HEK293 cells expressing human D...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2DF6VDT
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50585112
PNG
(CHEMBL5088070)
Show SMILES CCc1cccc(N2CCN(CCC(C(=O)N(C)C)(c3ccccc3)c3ccccc3)CC2)c1Cl
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0.842n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membrane incubated for 60 mins by radioligand binding assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00611
BindingDB Entry DOI: 10.7270/Q2N301V5
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50515232
PNG
(CHEMBL4471817)
Show SMILES CCc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl
Show InChI InChI=1S/C25H32ClN3O2/c1-2-19-6-5-7-23(25(19)26)29-15-13-28(14-16-29)12-3-4-17-31-21-10-8-20-9-11-24(30)27-22(20)18-21/h5-8,10,18H,2-4,9,11-17H2,1H3,(H,27,30)
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0.844n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D2L receptor expressed in HEK293 cell membranes measured after 90 mins by microbeta sci...


J Med Chem 62: 6287-6314 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00702
BindingDB Entry DOI: 10.7270/Q2X63R9B
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50530564
PNG
(CHEMBL4483569 | US11337971, Compound (S)-19)
Show SMILES CCc1cccc(N2CCN(C[C@@H](O)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl |r|
Show InChI InChI=1S/C25H31ClN4O2/c1-2-18-7-5-9-23(24(18)26)30-14-12-29(13-15-30)17-20(31)10-11-27-25(32)22-16-19-6-3-4-8-21(19)28-22/h3-9,16,20,28,31H,2,10-15,17H2,1H3,(H,27,32)/t20-/m0/s1
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0.886n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding at dopamine D2-like receptors was determined using previously described methods. Membranes were prepared from HEK293 cells expressing human D...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2DF6VDT
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50530564
PNG
(CHEMBL4483569 | US11337971, Compound (S)-19)
Show SMILES CCc1cccc(N2CCN(C[C@@H](O)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl |r|
Show InChI InChI=1S/C25H31ClN4O2/c1-2-18-7-5-9-23(24(18)26)30-14-12-29(13-15-30)17-20(31)10-11-27-25(32)22-16-19-6-3-4-8-21(19)28-22/h3-9,16,20,28,31H,2,10-15,17H2,1H3,(H,27,32)/t20-/m0/s1
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0.886n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting meth...


J Med Chem 62: 9061-9077 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00607
BindingDB Entry DOI: 10.7270/Q2TF01S8
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50530564
PNG
(CHEMBL4483569 | US11337971, Compound (S)-19)
Show SMILES CCc1cccc(N2CCN(C[C@@H](O)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl |r|
Show InChI InChI=1S/C25H31ClN4O2/c1-2-18-7-5-9-23(24(18)26)30-14-12-29(13-15-30)17-20(31)10-11-27-25(32)22-16-19-6-3-4-8-21(19)28-22/h3-9,16,20,28,31H,2,10-15,17H2,1H3,(H,27,32)/t20-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
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AffyNet 
PC cid
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UniChem
Article
PubMed
0.886n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting meth...


J Med Chem 62: 9061-9077 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00607
BindingDB Entry DOI: 10.7270/Q2TF01S8
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM554485
PNG
(US11337971, Compound 24)
Show SMILES CCc1cccc(N2CCN(CCCCCNC(=O)c3nc4sccn4c3C)CC2)c1Cl
PDB

UniProtKB/SwissProt

antibodypedia
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US Patent
0.940n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding at dopamine D2-like receptors was determined using previously described methods. Membranes were prepared from HEK293 cells expressing human D...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2DF6VDT
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50573385
PNG
(CHEMBL4846561)
Show SMILES CCN1C[C@@H](C[C@H]1CNC(=O)c1c(O)c(CC)cc(Cl)c1OC)OCCCCNC(=O)c1cc2ccccc2o1 |r|
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
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UniChem
Article
PubMed
0.947n/an/an/an/an/an/an/an/a


TBA

Assay Description
Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation co...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01353
BindingDB Entry DOI: 10.7270/Q2BV7MF8
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM554482
PNG
(US11337971, Compound 21)
Show SMILES CCc1cccc(N2CCN(CCC(O)CCNC(=O)c3cc4ccccc4o3)CC2)c1Cl
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
0.985n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding at dopamine D2-like receptors was determined using previously described methods. Membranes were prepared from HEK293 cells expressing human D...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2DF6VDT
More data for this
Ligand-Target Pair
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