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Compile Data Set for Download or QSAR

Found 3831 hits with Last Name = 'abe' and Initial = 'h'   
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
Gastrin/cholecystokinin type B receptor


(GUINEA PIG)
BDBM50084033
PNG
(1H-Indole-2-carboxylic acid [(R)-1-(2-fluoro-pheny...)
Show SMILES Fc1ccccc1C1=N[C@@H](NC(=O)c2cc3ccccc3[nH]2)C(=O)N2CCc3cccc1c23 |t:8|
Show InChI InChI=1S/C26H19FN4O2/c27-19-10-3-2-8-17(19)22-18-9-5-7-15-12-13-31(23(15)18)26(33)24(29-22)30-25(32)21-14-16-6-1-4-11-20(16)28-21/h1-11,14,24,28H,12-13H2,(H,30,32)/t24-/m0/s1
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0.0600n/an/an/an/an/an/an/an/a



Fujisawa Pharmaceutical Co. Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 268: 571-5 (1994)


BindingDB Entry DOI: 10.7270/Q2WQ029S
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50547388
PNG
(CHEMBL4758966)
Show SMILES CCOc1ccc2Nc3ccc(Cl)cc3N=C(C3=C[C@H](C)N(C)CC3)c2c1 |r,t:16,18|
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0.0910n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human 5HT2A receptor


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127563
BindingDB Entry DOI: 10.7270/Q26113Z0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50547385
PNG
(CHEMBL4745124)
Show SMILES C[C@H]1C=C(CCN1C)C1=Nc2cc(Cl)ccc2Nc2ccc(C)cc12 |r,c:2,t:9|
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0.0940n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human 5HT2A receptor


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127563
BindingDB Entry DOI: 10.7270/Q26113Z0
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50547397
PNG
(LU-31-130 | Lu 31-130 | Zicronapine)
Show SMILES CN1CCN(CC1(C)C)[C@@H]1C[C@H](c2ccc(Cl)cc12)c1ccccc1 |r|
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0.130n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human dopamine D1 receptor


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127563
BindingDB Entry DOI: 10.7270/Q26113Z0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50547386
PNG
(CHEMBL4760903)
Show SMILES CCc1ccc2Nc3ccc(Cl)cc3N=C(C3=C[C@H](C)N(C)CC3)c2c1 |r,t:15,17|
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0.140n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human 5HT2A receptor


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127563
BindingDB Entry DOI: 10.7270/Q26113Z0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50547389
PNG
(CHEMBL4745489)
Show SMILES C[C@H]1C=C(CCN1C)C1=Nc2cc(Cl)ccc2Nc2ccc(OC(F)(F)F)cc12 |r,c:2,t:9|
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0.140n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human 5HT2A receptor


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127563
BindingDB Entry DOI: 10.7270/Q26113Z0
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50547390
PNG
(CHEMBL4758723)
Show SMILES C[C@H]1C=C(CCN1C)C1=Nc2cc(Cl)ccc2Nc2ccc(F)cc12 |r,c:2,t:9|
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0.200n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human dopamine D1 receptor


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127563
BindingDB Entry DOI: 10.7270/Q26113Z0
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(GUINEA PIG)
BDBM21147
PNG
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(3S)-3-...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1
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0.230n/an/an/an/an/an/an/an/a



Fujisawa Pharmaceutical Co. Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 268: 571-5 (1994)


BindingDB Entry DOI: 10.7270/Q2WQ029S
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(RAT)
BDBM50084033
PNG
(1H-Indole-2-carboxylic acid [(R)-1-(2-fluoro-pheny...)
Show SMILES Fc1ccccc1C1=N[C@@H](NC(=O)c2cc3ccccc3[nH]2)C(=O)N2CCc3cccc1c23 |t:8|
Show InChI InChI=1S/C26H19FN4O2/c27-19-10-3-2-8-17(19)22-18-9-5-7-15-12-13-31(23(15)18)26(33)24(29-22)30-25(32)21-14-16-6-1-4-11-20(16)28-21/h1-11,14,24,28H,12-13H2,(H,30,32)/t24-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Fujisawa Pharmaceutical Co. Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 268: 571-5 (1994)


BindingDB Entry DOI: 10.7270/Q2WQ029S
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM35254
PNG
(2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3...)
Show SMILES CN1CCN(CC1)C1=Nc2ccccc2Nc2sc(C)cc12 |t:8|
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/h3-6,11,19H,7-10H2,1-2H3
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0.420n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human 5HT2A receptor


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127563
BindingDB Entry DOI: 10.7270/Q26113Z0
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
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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0.440n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-pentazocine binding to Sigma opioid receptor type 1


Bioorg Med Chem Lett 7: 2303-2306 (1997)


Article DOI: 10.1016/S0960-894X(97)00417-4
BindingDB Entry DOI: 10.7270/Q2319VVV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50547394
PNG
(CHEMBL4756254)
Show SMILES C[C@H]1C=C(CCN1C)C1=Nc2cc(C)ccc2Nc2ccc(Cl)cc12 |r,c:2,t:9|
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0.480n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human dopamine D1 receptor


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127563
BindingDB Entry DOI: 10.7270/Q26113Z0
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(GUINEA PIG)
BDBM21147
PNG
((3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(3S)-3-...)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1
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0.670n/an/an/an/an/an/an/an/a



Fujisawa Pharmaceutical Co. Ltd.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 268: 571-5 (1994)


BindingDB Entry DOI: 10.7270/Q2WQ029S
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))
BDBM50492522
PNG
(CHEMBL2407622)
Show SMILES CN(C)c1ccc(cc1)-c1cnc2cc(OCC[18F])ccc2n1
Show InChI InChI=1S/C18H18FN3O/c1-22(2)14-5-3-13(4-6-14)18-12-20-17-11-15(23-10-9-19)7-8-16(17)21-18/h3-8,11-12H,9-10H2,1-2H3
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0.895n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Binding affinity to beta-amyloid plaque in Alzheimer's disease patient brain cortex after 1 hr by thioflavin-S based autoradiography


ACS Med Chem Lett 4: 596-600 (2013)


Article DOI: 10.1021/ml4000707
BindingDB Entry DOI: 10.7270/Q2RX9G0Z
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))
BDBM50492526
PNG
(CHEMBL2407616)
Show SMILES CN(C)c1ccc(cc1)-c1cnc2cc(OCCF)ccc2n1
Show InChI InChI=1S/C18H18FN3O/c1-22(2)14-5-3-13(4-6-14)18-12-20-17-11-15(23-10-9-19)7-8-16(17)21-18/h3-8,11-12H,9-10H2,1-2H3
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0.895n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Displacement of [125I]IMPY from amyloid beta (1 to 42) (unknown origin) after 3 hrs by gamma counting


ACS Med Chem Lett 4: 596-600 (2013)


Article DOI: 10.1021/ml4000707
BindingDB Entry DOI: 10.7270/Q2RX9G0Z
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50004823
PNG
((6aS,13bR)-11-Chloro-7-methyl-5,6a,7,8,9,13b-hexah...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2[C@@H]2[C@@H]1CCc1ccccc21
Show InChI InChI=1S/C19H20ClNO/c1-21-9-8-13-10-16(20)18(22)11-15(13)19-14-5-3-2-4-12(14)6-7-17(19)21/h2-5,10-11,17,19,22H,6-9H2,1H3/t17-,19+/m0/s1
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0.900n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human dopamine D1 receptor


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127563
BindingDB Entry DOI: 10.7270/Q26113Z0
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50547391
PNG
(CHEMBL4795230)
Show SMILES C[C@H]1C=C(CCN1C)C1=Nc2cc(Cl)ccc2Nc2ccc(Cl)cc12 |r,c:2,t:9|
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0.900n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human dopamine D1 receptor


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127563
BindingDB Entry DOI: 10.7270/Q26113Z0
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50547392
PNG
(CHEMBL4742056)
Show SMILES C[C@H]1C=C(CCN1C)C1=Nc2cc(Cl)ccc2Nc2ccc(cc12)C#N |r,c:2,t:9|
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1.10n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human dopamine D1 receptor


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127563
BindingDB Entry DOI: 10.7270/Q26113Z0
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50290098
PNG
((R)-3-Cyclohexylmethyl-1,8,8-trimethyl-3-aza-bicyc...)
Show SMILES CC1(C)C2CC[C@@]1(C)CN(CC1CCCCC1)C2 |THB:10:9:1:5.4|
Show InChI InChI=1S/C17H31N/c1-16(2)15-9-10-17(16,3)13-18(12-15)11-14-7-5-4-6-8-14/h14-15H,4-13H2,1-3H3/t15?,17-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-pentazocine binding to Sigma opioid receptor type 1


Bioorg Med Chem Lett 7: 2303-2306 (1997)


Article DOI: 10.1016/S0960-894X(97)00417-4
BindingDB Entry DOI: 10.7270/Q2319VVV
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50290099
PNG
((S)-3-(4-Cyclohexyl-butyl)-1,8,8-trimethyl-3-aza-b...)
Show SMILES CC1(C)C2CC[C@]1(C)CN(CCCCC1CCCCC1)C2 |THB:10:9:1:5.4|
Show InChI InChI=1S/C20H37N/c1-19(2)18-12-13-20(19,3)16-21(15-18)14-8-7-11-17-9-5-4-6-10-17/h17-18H,4-16H2,1-3H3/t18?,20-/m1/s1
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1.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-pentazocine binding to Sigma opioid receptor type 1


Bioorg Med Chem Lett 7: 2303-2306 (1997)


Article DOI: 10.1016/S0960-894X(97)00417-4
BindingDB Entry DOI: 10.7270/Q2319VVV
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))
BDBM50127610
PNG
((1S,2S)-2-(2-aminoethyl)-1-(1H-imidazol-4-yl)cyclo...)
Show SMILES NCC[C@@H]1C[C@@H]1c1cnc[nH]1
Show InChI InChI=1S/C8H13N3/c9-2-1-6-3-7(6)8-4-10-5-11-8/h4-7H,1-3,9H2,(H,10,11)/t6-,7+/m1/s1
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1.30n/an/an/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Binding affinity to histamine H3 receptor


Bioorg Med Chem 18: 1076-82 (2010)


Article DOI: 10.1016/j.bmc.2009.12.046
BindingDB Entry DOI: 10.7270/Q21V5F35
More data for this
Ligand-Target Pair
Thymidine phosphorylase


(Homo sapiens (Human))
BDBM20079
PNG
(5-chloro-6-[(2-iminopyrrolidin-1-yl)methyl]-1,2,3,...)
Show SMILES Clc1c(CN2CCCC2=N)[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C9H11ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h11H,1-4H2,(H2,12,13,15,16)
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1.30 -52.8n/an/an/an/an/a6.437



Gilead Sciences Inc.



Assay Description
The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...


J Med Chem 50: 6016-23 (2007)


Article DOI: 10.1021/jm070644i
BindingDB Entry DOI: 10.7270/Q2M043PX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50290100
PNG
((S)-3-Cyclohexylmethyl-1,8,8-trimethyl-3-aza-bicyc...)
Show SMILES CC1(C)C2CC[C@]1(C)CN(CC1CCCCC1)C2 |THB:10:9:1:5.4|
Show InChI InChI=1S/C17H31N/c1-16(2)15-9-10-17(16,3)13-18(12-15)11-14-7-5-4-6-8-14/h14-15H,4-13H2,1-3H3/t15?,17-/m1/s1
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1.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-pentazocine binding to Sigma opioid receptor type 1


Bioorg Med Chem Lett 7: 2303-2306 (1997)


Article DOI: 10.1016/S0960-894X(97)00417-4
BindingDB Entry DOI: 10.7270/Q2319VVV
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50547386
PNG
(CHEMBL4760903)
Show SMILES CCc1ccc2Nc3ccc(Cl)cc3N=C(C3=C[C@H](C)N(C)CC3)c2c1 |r,t:15,17|
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1.40n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human dopamine D1 receptor


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127563
BindingDB Entry DOI: 10.7270/Q26113Z0
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50290095
PNG
((R)-3-(2-Cyclohexyl-ethyl)-1,8,8-trimethyl-3-aza-b...)
Show SMILES CC1(C)C2CC[C@@]1(C)CN(CCC1CCCCC1)C2 |THB:10:9:1:5.4|
Show InChI InChI=1S/C18H33N/c1-17(2)16-9-11-18(17,3)14-19(13-16)12-10-15-7-5-4-6-8-15/h15-16H,4-14H2,1-3H3/t16?,18-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-pentazocine binding to Sigma opioid receptor type 1


Bioorg Med Chem Lett 7: 2303-2306 (1997)


Article DOI: 10.1016/S0960-894X(97)00417-4
BindingDB Entry DOI: 10.7270/Q2319VVV
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50001884
PNG
(2-[4-(4-Methyl-benzyl)-piperazin-1-yl]-1-(2-methyl...)
Show SMILES CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc12 |t:8|
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/h2-7,12,20H,8-11H2,1H3
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1.40n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human 5HT2A receptor


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127563
BindingDB Entry DOI: 10.7270/Q26113Z0
More data for this
Ligand-Target Pair
D(1B) dopamine receptor


(Homo sapiens (Human))
BDBM50180913
PNG
(11-methyl-11-aza-tricyclo[12.4.0.0.3,8]octadeca-1(...)
Show SMILES CN1CCc2ccccc2Cc2ccc(O)cc2CC1
Show InChI InChI=1S/C18H21NO/c1-19-10-8-14-4-2-3-5-15(14)12-16-6-7-18(20)13-17(16)9-11-19/h2-7,13,20H,8-12H2,1H3
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1.5n/an/an/an/an/an/an/an/a



Friedrich-Schiller-Universität Jena

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH 23390 from human dopamine D5 receptor expressed in HEK293 cells


J Med Chem 50: 4528-33 (2007)


Article DOI: 10.1021/jm070388+
BindingDB Entry DOI: 10.7270/Q2S46RPG
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50547396
PNG
(CHEMBL4740880)
Show SMILES C[C@H]1C=C(CCN1C)C1=Nc2ccccc2Nc2ccc(Cl)cc12 |r,c:2,t:9|
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1.60n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human dopamine D1 receptor


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127563
BindingDB Entry DOI: 10.7270/Q26113Z0
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50290096
PNG
((S)-3-(2-Cyclopentyl-ethyl)-1,8,8-trimethyl-3-aza-...)
Show SMILES CC1(C)C2CC[C@]1(C)CN(CCC1CCCC1)C2 |THB:10:9:1:5.4|
Show InChI InChI=1S/C17H31N/c1-16(2)15-8-10-17(16,3)13-18(12-15)11-9-14-6-4-5-7-14/h14-15H,4-13H2,1-3H3/t15?,17-/m1/s1
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1.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-pentazocine binding to Sigma opioid receptor type 1


Bioorg Med Chem Lett 7: 2303-2306 (1997)


Article DOI: 10.1016/S0960-894X(97)00417-4
BindingDB Entry DOI: 10.7270/Q2319VVV
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50048866
PNG
(1-Cyclohexyl-4-[3-(5-methoxy-1,2,3,4-tetrahydro-na...)
Show SMILES COc1cccc2C(CCCN3CCN(CC3)C3CCCCC3)CCCc12
Show InChI InChI=1S/C24H38N2O/c1-27-24-14-6-12-22-20(8-5-13-23(22)24)9-7-15-25-16-18-26(19-17-25)21-10-3-2-4-11-21/h6,12,14,20-21H,2-5,7-11,13,15-19H2,1H3
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2n/an/an/an/an/an/an/an/a



QBI COVID-19 Research Group (QCRG)

Curated by ChEMBL


Assay Description
Displacement of [3H]-pentazocin from the Sigma1 receptor


Nature 583: 459-468 (2020)


Article DOI: 10.1038/s41586-020-2286-9
BindingDB Entry DOI: 10.7270/Q29Z984K
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50547389
PNG
(CHEMBL4745489)
Show SMILES C[C@H]1C=C(CCN1C)C1=Nc2cc(Cl)ccc2Nc2ccc(OC(F)(F)F)cc12 |r,c:2,t:9|
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2n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human dopamine D1 receptor


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127563
BindingDB Entry DOI: 10.7270/Q26113Z0
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50547387
PNG
(CHEMBL4757297)
Show SMILES COc1ccc2Nc3ccc(Cl)cc3N=C(C3=C[C@H](C)N(C)CC3)c2c1 |r,t:15,17|
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2n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human dopamine D1 receptor


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127563
BindingDB Entry DOI: 10.7270/Q26113Z0
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50251208
PNG
(CHEMBL4088272)
Show SMILES CCCN1CCC=C(C1)c1cc(no1)-c1ccc(C)cc1 |c:6|
Show InChI InChI=1S/C18H22N2O/c1-3-10-20-11-4-5-16(13-20)18-12-17(19-21-18)15-8-6-14(2)7-9-15/h5-9,12H,3-4,10-11,13H2,1-2H3
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2n/an/an/an/an/an/an/an/a



QBI COVID-19 Research Group (QCRG)

Curated by ChEMBL


Assay Description
Displacement of [3H]-pentazocin from the Sigma1 receptor


Nature 583: 459-468 (2020)


Article DOI: 10.1038/s41586-020-2286-9
BindingDB Entry DOI: 10.7270/Q29Z984K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50290094
PNG
((S)-3-(2-Cyclohexyl-ethyl)-1,8,8-trimethyl-3-aza-b...)
Show SMILES CC1(C)C2CC[C@]1(C)CN(CCC1CCCCC1)C2 |THB:10:9:1:5.4|
Show InChI InChI=1S/C18H33N/c1-17(2)16-9-11-18(17,3)14-19(13-16)12-10-15-7-5-4-6-8-15/h15-16H,4-14H2,1-3H3/t16?,18-/m1/s1
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2.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-pentazocine binding to Sigma opioid receptor type 1


Bioorg Med Chem Lett 7: 2303-2306 (1997)


Article DOI: 10.1016/S0960-894X(97)00417-4
BindingDB Entry DOI: 10.7270/Q2319VVV
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23 |r|
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
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2.20n/an/an/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor


Bioorg Med Chem Lett 17: 4030-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.093
BindingDB Entry DOI: 10.7270/Q2P55N60
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50547385
PNG
(CHEMBL4745124)
Show SMILES C[C@H]1C=C(CCN1C)C1=Nc2cc(Cl)ccc2Nc2ccc(C)cc12 |r,c:2,t:9|
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2.30n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human dopamine D1 receptor


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127563
BindingDB Entry DOI: 10.7270/Q26113Z0
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50547405
PNG
(CHEMBL4797375)
Show SMILES C[C@H]1C=C(CCN1C)C1=Nc2cc(C)ccc2Nc2ccc(OC(F)(F)F)cc12 |r,c:2,t:9|
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2.40n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human dopamine D1 receptor


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127563
BindingDB Entry DOI: 10.7270/Q26113Z0
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50290101
PNG
((S)-3-(3-Cyclohexyl-propyl)-1,8,8-trimethyl-3-aza-...)
Show SMILES CC1(C)C2CC[C@]1(C)CN(CCCC1CCCCC1)C2 |THB:10:9:1:5.4|
Show InChI InChI=1S/C19H35N/c1-18(2)17-11-12-19(18,3)15-20(14-17)13-7-10-16-8-5-4-6-9-16/h16-17H,4-15H2,1-3H3/t17?,19-/m1/s1
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2.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-pentazocine binding to Sigma opioid receptor type 1


Bioorg Med Chem Lett 7: 2303-2306 (1997)


Article DOI: 10.1016/S0960-894X(97)00417-4
BindingDB Entry DOI: 10.7270/Q2319VVV
More data for this
Ligand-Target Pair
Sigma intracellular receptor 2


(Homo sapiens (Human))
BDBM50048866
PNG
(1-Cyclohexyl-4-[3-(5-methoxy-1,2,3,4-tetrahydro-na...)
Show SMILES COc1cccc2C(CCCN3CCN(CC3)C3CCCCC3)CCCc12
Show InChI InChI=1S/C24H38N2O/c1-27-24-14-6-12-22-20(8-5-13-23(22)24)9-7-15-25-16-18-26(19-17-25)21-10-3-2-4-11-21/h6,12,14,20-21H,2-5,7-11,13,15-19H2,1H3
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2.5n/an/an/an/an/an/an/an/a



QBI COVID-19 Research Group (QCRG)

Curated by ChEMBL


Assay Description
Displacement of [3H]-DTG from the Sigma2 receptor


Nature 583: 459-468 (2020)


Article DOI: 10.1038/s41586-020-2286-9
BindingDB Entry DOI: 10.7270/Q29Z984K
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50290093
PNG
((S)-3-(2-Cyclooctyl-ethyl)-1,8,8-trimethyl-3-aza-b...)
Show SMILES CC1(C)C2CC[C@]1(C)CN(CCC1CCCCCCC1)C2 |THB:10:9:1:5.4|
Show InChI InChI=1S/C20H37N/c1-19(2)18-11-13-20(19,3)16-21(15-18)14-12-17-9-7-5-4-6-8-10-17/h17-18H,4-16H2,1-3H3/t18?,20-/m1/s1
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2.90n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-pentazocine binding to Sigma opioid receptor type 1


Bioorg Med Chem Lett 7: 2303-2306 (1997)


Article DOI: 10.1016/S0960-894X(97)00417-4
BindingDB Entry DOI: 10.7270/Q2319VVV
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50290092
PNG
((S)-3-(2-Cycloheptyl-ethyl)-1,8,8-trimethyl-3-aza-...)
Show SMILES CC1(C)C2CC[C@]1(C)CN(CCC1CCCCCC1)C2 |THB:10:9:1:5.4|
Show InChI InChI=1S/C19H35N/c1-18(2)17-10-12-19(18,3)15-20(14-17)13-11-16-8-6-4-5-7-9-16/h16-17H,4-15H2,1-3H3/t17?,19-/m1/s1
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2.90n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-pentazocine binding to Sigma opioid receptor type 1


Bioorg Med Chem Lett 7: 2303-2306 (1997)


Article DOI: 10.1016/S0960-894X(97)00417-4
BindingDB Entry DOI: 10.7270/Q2319VVV
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50290097
PNG
((S)-3-Cyclohexyl-1,8,8-trimethyl-3-aza-bicyclo[3.2...)
Show SMILES CC1(C)C2CC[C@]1(C)CN(C2)C1CCCCC1 |THB:11:9:1:5.4|
Show InChI InChI=1S/C16H29N/c1-15(2)13-9-10-16(15,3)12-17(11-13)14-7-5-4-6-8-14/h13-14H,4-12H2,1-3H3/t13?,16-/m1/s1
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3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-pentazocine binding to Sigma opioid receptor type 1


Bioorg Med Chem Lett 7: 2303-2306 (1997)


Article DOI: 10.1016/S0960-894X(97)00417-4
BindingDB Entry DOI: 10.7270/Q2319VVV
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50219137
PNG
(7-methyl-6,7,8,9,10,15-hexahydro-5H-dibenzo[d,g]az...)
Show SMILES CN1CCCc2ccccc2Cc2ccc(O)cc2CC1
Show InChI InChI=1S/C19H23NO/c1-20-11-4-7-15-5-2-3-6-16(15)13-17-8-9-19(21)14-18(17)10-12-20/h2-3,5-6,8-9,14,21H,4,7,10-13H2,1H3
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3.20n/an/an/an/an/an/an/an/a



Friedrich-Schiller-Universität Jena

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH 23390 from human dopamine D1 receptor


J Med Chem 50: 4528-33 (2007)


Article DOI: 10.1021/jm070388+
BindingDB Entry DOI: 10.7270/Q2S46RPG
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50547388
PNG
(CHEMBL4758966)
Show SMILES CCOc1ccc2Nc3ccc(Cl)cc3N=C(C3=C[C@H](C)N(C)CC3)c2c1 |r,t:16,18|
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3.70n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human dopamine D1 receptor


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127563
BindingDB Entry DOI: 10.7270/Q26113Z0
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50547395
PNG
(CHEMBL4756987)
Show SMILES CCc1ccc2Nc3ccccc3N=C(C3=C[C@H](C)N(C)CC3)c2c1 |r,t:14,16|
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4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human dopamine D1 receptor


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127563
BindingDB Entry DOI: 10.7270/Q26113Z0
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50290091
PNG
((S)-3-(2-Adamantan-2-yl-ethyl)-1,8,8-trimethyl-3-a...)
Show SMILES CC1(C)C2CC[C@]1(C)CN(CCC1C3CC4CC(C3)CC1C4)C2 |wD:6.7,TLB:11:12:14:17.18.16,THB:16:15:12:17.18.19,16:17:12:15.14.21,10:9:1:5.4,11:12:15.14.21:17.18.19,19:20:14:17.18.16,19:17:14:20.12.21,(-7.25,2.8,;-5.75,2.79,;-6.14,4.25,;-4.39,2.21,;-4,.76,;-4.93,-.34,;-4.93,1.16,;-6.43,1.16,;-2.69,2.13,;-1.35,1.44,;-.27,.4,;1.17,.82,;2.25,-.23,;2.88,-1.98,;2.25,-3.46,;3.36,-4.49,;5,-4.47,;5.66,-2.93,;4.41,-2.03,;5.18,-1.24,;3.56,-1.24,;2.87,-2.78,;-2.32,3.17,)|
Show InChI InChI=1S/C22H37N/c1-21(2)19-4-6-22(21,3)14-23(13-19)7-5-20-17-9-15-8-16(11-17)12-18(20)10-15/h15-20H,4-14H2,1-3H3/t15?,16?,17?,18?,19?,20?,22-/m1/s1
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4.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]-pentazocine binding to Sigma opioid receptor type 1


Bioorg Med Chem Lett 7: 2303-2306 (1997)


Article DOI: 10.1016/S0960-894X(97)00417-4
BindingDB Entry DOI: 10.7270/Q2319VVV
More data for this
Ligand-Target Pair
D(1B) dopamine receptor


(Homo sapiens (Human))
BDBM50219142
PNG
(3-methoxy-7-methyl-6,7,8,9,10,15-hexahydro-5H-dibe...)
Show SMILES COc1ccc2Cc3ccccc3CCCN(C)CCc2c1
Show InChI InChI=1S/C20H25NO/c1-21-12-5-8-16-6-3-4-7-17(16)14-18-9-10-20(22-2)15-19(18)11-13-21/h3-4,6-7,9-10,15H,5,8,11-14H2,1-2H3
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4.60n/an/an/an/an/an/an/an/a



Friedrich-Schiller-Universität Jena

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH 23390 from human dopamine D5 receptor expressed in HEK293 cells


J Med Chem 50: 4528-33 (2007)


Article DOI: 10.1021/jm070388+
BindingDB Entry DOI: 10.7270/Q2S46RPG
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50586369
PNG
(CHEMBL5094265)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r|
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5.30n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human LSD1 using K4me2 peptide as substrate measured after 10 mins by peroxidase-coupled reaction assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01371
BindingDB Entry DOI: 10.7270/Q2KS6WFP
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50547393
PNG
(CHEMBL4776090)
Show SMILES C[C@H]1C=C(CCN1C)C1=Nc2cc(C)ccc2Nc2ccc(F)cc12 |r,c:2,t:9|
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KEGG

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5.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human dopamine D1 receptor


Citation and Details

Article DOI: 10.1016/j.bmcl.2020.127563
BindingDB Entry DOI: 10.7270/Q26113Z0
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM10880
PNG
(AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...)
Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O
Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
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5.70n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human CA12 by stopped-flow carbon dioxide hydration assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112439
BindingDB Entry DOI: 10.7270/Q2057KNJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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