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Compile Data Set for Download or QSAR

Found 17 hits with Last Name = 'gerhards' and Initial = 'hj'   
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(2) dopamine receptor


(BOVINE)
BDBM50019719
PNG
(5-Fluoro-1-[1-(5-methyl-2,3-dihydro-benzo[1,4]diox...)
Show SMILES Cc1cccc2OC(CN3CCC(CC3)n3c4ccc(F)cc4[nH]c3=O)COc12
Show InChI InChI=1S/C22H24FN3O3/c1-14-3-2-4-20-21(14)28-13-17(29-20)12-25-9-7-16(8-10-25)26-19-6-5-15(23)11-18(19)24-22(26)27/h2-6,11,16-17H,7-10,12-13H2,1H3,(H,24,27)
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8n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiroperidol from bovine caudate nucleus membrane Dopamine receptor D2


J Med Chem 30: 814-9 (1987)


BindingDB Entry DOI: 10.7270/Q2PR7TZJ
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(BOVINE)
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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20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards dopamine receptor D2 was determined by displacement of [3H]-spiroperidol from bovine nucleus caudate membranes.


J Med Chem 30: 814-9 (1987)


BindingDB Entry DOI: 10.7270/Q2PR7TZJ
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(BOVINE)
BDBM50019721
PNG
(1-[1-(6,7-Dimethyl-2,3-dihydro-benzo[1,4]dioxin-2-...)
Show SMILES Cc1cc2OCC(CN3CCC(CC3)n3c4ccc(F)cc4[nH]c3=O)Oc2cc1C
Show InChI InChI=1S/C23H26FN3O3/c1-14-9-21-22(10-15(14)2)30-18(13-29-21)12-26-7-5-17(6-8-26)27-20-4-3-16(24)11-19(20)25-23(27)28/h3-4,9-11,17-18H,5-8,12-13H2,1-2H3,(H,25,28)
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25n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiroperidol from bovine caudate nucleus membrane Dopamine receptor D2


J Med Chem 30: 814-9 (1987)


BindingDB Entry DOI: 10.7270/Q2PR7TZJ
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(BOVINE)
BDBM50019717
PNG
(5-Chloro-1-[1-(2,3-dihydro-benzo[1,4]dioxin-2-ylme...)
Show SMILES Clc1ccc2n(C3CCN(CC4COc5ccccc5O4)CC3)c(=O)[nH]c2c1
Show InChI InChI=1S/C21H22ClN3O3/c22-14-5-6-18-17(11-14)23-21(26)25(18)15-7-9-24(10-8-15)12-16-13-27-19-3-1-2-4-20(19)28-16/h1-6,11,15-16H,7-10,12-13H2,(H,23,26)
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30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiroperidol from bovine caudate nucleus membrane Dopamine receptor D2


J Med Chem 30: 814-9 (1987)


BindingDB Entry DOI: 10.7270/Q2PR7TZJ
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(BOVINE)
BDBM50019726
PNG
(1-[1-(7-Chloro-2,3-dihydro-benzo[1,4]dioxin-2-ylme...)
Show SMILES Cc1ccc2n(C3CCN(CC4COc5ccc(Cl)cc5O4)CC3)c(=O)[nH]c2c1
Show InChI InChI=1S/C22H24ClN3O3/c1-14-2-4-19-18(10-14)24-22(27)26(19)16-6-8-25(9-7-16)12-17-13-28-20-5-3-15(23)11-21(20)29-17/h2-5,10-11,16-17H,6-9,12-13H2,1H3,(H,24,27)
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30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards dopamine receptor D2 was determined by displacement of [3H]-spiroperidol from bovine nucleus caudate membranes.


J Med Chem 30: 814-9 (1987)


BindingDB Entry DOI: 10.7270/Q2PR7TZJ
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(BOVINE)
BDBM50019725
PNG
(5-Methyl-1-[1-(6-methyl-2,3-dihydro-benzo[1,4]diox...)
Show SMILES Cc1ccc2OC(CN3CCC(CC3)n3c4ccc(C)cc4[nH]c3=O)COc2c1
Show InChI InChI=1S/C23H27N3O3/c1-15-3-5-20-19(11-15)24-23(27)26(20)17-7-9-25(10-8-17)13-18-14-28-22-12-16(2)4-6-21(22)29-18/h3-6,11-12,17-18H,7-10,13-14H2,1-2H3,(H,24,27)
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40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiroperidol from bovine caudate nucleus membrane Dopamine receptor D2


J Med Chem 30: 814-9 (1987)


BindingDB Entry DOI: 10.7270/Q2PR7TZJ
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(BOVINE)
BDBM50019727
PNG
(1-[1-(6,7-Dimethyl-2,3-dihydro-benzo[1,4]dioxin-2-...)
Show SMILES Cc1ccc2n(C3CCN(CC4COc5cc(C)c(C)cc5O4)CC3)c(=O)[nH]c2c1
Show InChI InChI=1S/C24H29N3O3/c1-15-4-5-21-20(10-15)25-24(28)27(21)18-6-8-26(9-7-18)13-19-14-29-22-11-16(2)17(3)12-23(22)30-19/h4-5,10-12,18-19H,6-9,13-14H2,1-3H3,(H,25,28)
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45n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiroperidol from bovine caudate nucleus membrane Dopamine receptor D2


J Med Chem 30: 814-9 (1987)


BindingDB Entry DOI: 10.7270/Q2PR7TZJ
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(BOVINE)
BDBM50019724
PNG
(5-Chloro-1-[1-(6-methyl-2,3-dihydro-benzo[1,4]diox...)
Show SMILES Cc1ccc2OC(CN3CCC(CC3)n3c4ccc(Cl)cc4[nH]c3=O)COc2c1
Show InChI InChI=1S/C22H24ClN3O3/c1-14-2-5-20-21(10-14)28-13-17(29-20)12-25-8-6-16(7-9-25)26-19-4-3-15(23)11-18(19)24-22(26)27/h2-5,10-11,16-17H,6-9,12-13H2,1H3,(H,24,27)
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60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiroperidol from bovine caudate nucleus membrane Dopamine receptor D2


J Med Chem 30: 814-9 (1987)


BindingDB Entry DOI: 10.7270/Q2PR7TZJ
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(BOVINE)
BDBM50019718
PNG
(5-Fluoro-1-[1-(6-fluoro-2,3-dihydro-benzo[1,4]diox...)
Show SMILES Fc1ccc2OC(CN3CCC(CC3)n3c4ccc(F)cc4[nH]c3=O)COc2c1
Show InChI InChI=1S/C21H21F2N3O3/c22-13-1-3-18-17(9-13)24-21(27)26(18)15-5-7-25(8-6-15)11-16-12-28-20-10-14(23)2-4-19(20)29-16/h1-4,9-10,15-16H,5-8,11-12H2,(H,24,27)
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70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiroperidol from bovine caudate nucleus membrane Dopamine receptor D2


J Med Chem 30: 814-9 (1987)


BindingDB Entry DOI: 10.7270/Q2PR7TZJ
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(BOVINE)
BDBM50019728
PNG
(5-Bromo-1-[1-(2,3-dihydro-benzo[1,4]dioxin-2-ylmet...)
Show SMILES Brc1ccc2n(C3CCN(CC4COc5ccccc5O4)CC3)c(=O)[nH]c2c1
Show InChI InChI=1S/C21H22BrN3O3/c22-14-5-6-18-17(11-14)23-21(26)25(18)15-7-9-24(10-8-15)12-16-13-27-19-3-1-2-4-20(19)28-16/h1-6,11,15-16H,7-10,12-13H2,(H,23,26)
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70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiroperidol from bovine caudate nucleus membrane Dopamine receptor D2


J Med Chem 30: 814-9 (1987)


BindingDB Entry DOI: 10.7270/Q2PR7TZJ
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(BOVINE)
BDBM50019723
PNG
(1-[1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-pip...)
Show SMILES Cc1ccc2n(C3CCN(CC4COc5ccccc5O4)CC3)c(=O)[nH]c2c1
Show InChI InChI=1S/C22H25N3O3/c1-15-6-7-19-18(12-15)23-22(26)25(19)16-8-10-24(11-9-16)13-17-14-27-20-4-2-3-5-21(20)28-17/h2-7,12,16-17H,8-11,13-14H2,1H3,(H,23,26)
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120n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiroperidol from bovine caudate nucleus membrane Dopamine receptor D2


J Med Chem 30: 814-9 (1987)


BindingDB Entry DOI: 10.7270/Q2PR7TZJ
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(BOVINE)
BDBM50019720
PNG
(1-[1-(7-Fluoro-2,3-dihydro-benzo[1,4]dioxin-2-ylme...)
Show SMILES Cc1ccc2n(C3CCN(CC4COc5ccc(F)cc5O4)CC3)c(=O)[nH]c2c1
Show InChI InChI=1S/C22H24FN3O3/c1-14-2-4-19-18(10-14)24-22(27)26(19)16-6-8-25(9-7-16)12-17-13-28-20-5-3-15(23)11-21(20)29-17/h2-5,10-11,16-17H,6-9,12-13H2,1H3,(H,24,27)
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150n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiroperidol from bovine caudate nucleus membrane Dopamine receptor D2


J Med Chem 30: 814-9 (1987)


BindingDB Entry DOI: 10.7270/Q2PR7TZJ
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(BOVINE)
BDBM50019722
PNG
(1-[1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-pip...)
Show SMILES COc1ccc2n(C3CCN(CC4COc5ccccc5O4)CC3)c(=O)[nH]c2c1
Show InChI InChI=1S/C22H25N3O4/c1-27-16-6-7-19-18(12-16)23-22(26)25(19)15-8-10-24(11-9-15)13-17-14-28-20-4-2-3-5-21(20)29-17/h2-7,12,15,17H,8-11,13-14H2,1H3,(H,23,26)
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150n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiroperidol from bovine caudate nucleus membrane Dopamine receptor D2


J Med Chem 30: 814-9 (1987)


BindingDB Entry DOI: 10.7270/Q2PR7TZJ
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Cavia porcellus)
BDBM50403371
PNG
(Firazyr | HOE-140 | ICATIBANT)
Show SMILES [#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-1-[#6]-[#6@H](-[#8])-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-c1cccs1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-1-[#6]-c2ccccc2-[#6]-[#6@@H]-1-[#6](=O)-[#7]-1-[#6@H]-2-[#6]-[#6]-[#6]-[#6]-[#6@H]-2-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#8])=O
Show InChI InChI=1S/C59H89N19O13S/c60-37(14-5-19-67-57(61)62)48(82)72-38(15-6-20-68-58(63)64)52(86)75-22-8-18-43(75)54(88)77-30-35(80)26-44(77)50(84)70-28-47(81)71-40(27-36-13-9-23-92-36)49(83)74-41(31-79)53(87)76-29-34-12-2-1-10-32(34)24-46(76)55(89)78-42-17-4-3-11-33(42)25-45(78)51(85)73-39(56(90)91)16-7-21-69-59(65)66/h1-2,9-10,12-13,23,33,35,37-46,79-80H,3-8,11,14-22,24-31,60H2,(H,70,84)(H,71,81)(H,72,82)(H,73,85)(H,74,83)(H,90,91)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t33-,35+,37+,38-,39-,40-,41-,42-,43-,44-,45-,46+/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Zentrale Pharmaforschung

Curated by ChEMBL


Assay Description
In vitro antagonistic activity for Bradykinin receptor B2 by guinea pig ileal membrane receptor assay.


J Med Chem 38: 2799-801 (1995)


BindingDB Entry DOI: 10.7270/Q2028S70
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Cavia porcellus)
BDBM50403371
PNG
(Firazyr | HOE-140 | ICATIBANT)
Show SMILES [#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-1-[#6]-[#6@H](-[#8])-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-c1cccs1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-1-[#6]-c2ccccc2-[#6]-[#6@@H]-1-[#6](=O)-[#7]-1-[#6@H]-2-[#6]-[#6]-[#6]-[#6]-[#6@H]-2-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#8])=O
Show InChI InChI=1S/C59H89N19O13S/c60-37(14-5-19-67-57(61)62)48(82)72-38(15-6-20-68-58(63)64)52(86)75-22-8-18-43(75)54(88)77-30-35(80)26-44(77)50(84)70-28-47(81)71-40(27-36-13-9-23-92-36)49(83)74-41(31-79)53(87)76-29-34-12-2-1-10-32(34)24-46(76)55(89)78-42-17-4-3-11-33(42)25-45(78)51(85)73-39(56(90)91)16-7-21-69-59(65)66/h1-2,9-10,12-13,23,33,35,37-46,79-80H,3-8,11,14-22,24-31,60H2,(H,70,84)(H,71,81)(H,72,82)(H,73,85)(H,74,83)(H,90,91)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t33-,35+,37+,38-,39-,40-,41-,42-,43-,44-,45-,46+/m0/s1
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n/an/a 5.40n/an/an/an/an/an/a



Zentrale Pharmaforschung

Curated by ChEMBL


Assay Description
In vitro antagonistic activity for Bradykinin receptor B2 by guinea pig pulmonary artery assay.


J Med Chem 38: 2799-801 (1995)


BindingDB Entry DOI: 10.7270/Q2028S70
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Cavia porcellus)
BDBM50032158
PNG
(CHEMBL2370243 | CPTA-D-Arg-Arg-Pro-Hyp-Gly-Thi-Ser...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1C2CCCCC2CN1C(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](CO)NC(=O)[C@H](NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)c1ccc(CN2CCCNCCNCCCNCC2)cc1)c1cccs1)C(O)=O
Show InChI InChI=1S/C76H115N23O14S/c77-74(78)86-28-5-16-53(90-64(103)47-23-21-46(22-24-47)41-95-34-11-27-84-32-31-83-25-10-26-85-33-36-95)65(104)91-54(17-6-29-87-75(79)80)69(108)96-35-8-19-57(96)71(110)98-44-51(101)39-58(98)66(105)89-40-61(102)94-62(60-20-9-37-114-60)67(106)93-56(45-100)70(109)97-42-49-13-2-1-12-48(49)38-59(97)72(111)99-43-50-14-3-4-15-52(50)63(99)68(107)92-55(73(112)113)18-7-30-88-76(81)82/h1-2,9,12-13,20-24,37,50-59,62-63,83-85,100-101H,3-8,10-11,14-19,25-36,38-45H2,(H,89,105)(H,90,103)(H,91,104)(H,92,107)(H,93,106)(H,94,102)(H,112,113)(H4,77,78,86)(H4,79,80,87)(H4,81,82,88)/t50?,51-,52?,53-,54+,55+,56+,57+,58+,59-,62-,63+/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Zentrale Pharmaforschung

Curated by ChEMBL


Assay Description
In vitro antagonistic activity for Bradykinin receptor B2 by guinea pig ileal membrane receptor assay.


J Med Chem 38: 2799-801 (1995)


BindingDB Entry DOI: 10.7270/Q2028S70
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(Cavia porcellus)
BDBM50032158
PNG
(CHEMBL2370243 | CPTA-D-Arg-Arg-Pro-Hyp-Gly-Thi-Ser...)
Show SMILES NC(=N)NCCC[C@H](NC(=O)[C@@H]1C2CCCCC2CN1C(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](CO)NC(=O)[C@H](NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)c1ccc(CN2CCCNCCNCCCNCC2)cc1)c1cccs1)C(O)=O
Show InChI InChI=1S/C76H115N23O14S/c77-74(78)86-28-5-16-53(90-64(103)47-23-21-46(22-24-47)41-95-34-11-27-84-32-31-83-25-10-26-85-33-36-95)65(104)91-54(17-6-29-87-75(79)80)69(108)96-35-8-19-57(96)71(110)98-44-51(101)39-58(98)66(105)89-40-61(102)94-62(60-20-9-37-114-60)67(106)93-56(45-100)70(109)97-42-49-13-2-1-12-48(49)38-59(97)72(111)99-43-50-14-3-4-15-52(50)63(99)68(107)92-55(73(112)113)18-7-30-88-76(81)82/h1-2,9,12-13,20-24,37,50-59,62-63,83-85,100-101H,3-8,10-11,14-19,25-36,38-45H2,(H,89,105)(H,90,103)(H,91,104)(H,92,107)(H,93,106)(H,94,102)(H,112,113)(H4,77,78,86)(H4,79,80,87)(H4,81,82,88)/t50?,51-,52?,53-,54+,55+,56+,57+,58+,59-,62-,63+/m1/s1
MMDB

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KEGG

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PubMed
n/an/a 14n/an/an/an/an/an/a



Zentrale Pharmaforschung

Curated by ChEMBL


Assay Description
In vitro antagonistic activity for Bradykinin receptor B2 by guinea pig pulmonary artery assay.


J Med Chem 38: 2799-801 (1995)


BindingDB Entry DOI: 10.7270/Q2028S70
More data for this
Ligand-Target Pair