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Compile Data Set for Download or QSAR

Found 83 hits with Last Name = 'könig' and Initial = 'b'   
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
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50325605
PNG
((R)-methyl 8-(3-(4-(2,2-diphenylacetamido)-5-(4-hy...)
Show SMILES COC(=O)CCCCCCC(=O)NC(N)=NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1 |r,w:15.15|
Show InChI InChI=1S/C36H45N5O6/c1-47-32(44)19-11-3-2-10-18-31(43)41-36(37)38-24-12-17-30(34(45)39-25-26-20-22-29(42)23-21-26)40-35(46)33(27-13-6-4-7-14-27)28-15-8-5-9-16-28/h4-9,13-16,20-23,30,33,42H,2-3,10-12,17-19,24-25H2,1H3,(H,39,45)(H,40,46)(H3,37,38,41,43)/t30-/m1/s1
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0.900n/an/an/an/an/an/an/an/a



Universität Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]UR-MK114 from NPY1 receptor in human SK-N-MC cells


Bioorg Med Chem 18: 6292-304 (2010)


Article DOI: 10.1016/j.bmc.2010.07.028
BindingDB Entry DOI: 10.7270/Q2416X87
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50060728
PNG
((R)-2-(2,2-diphenylacetamido)-5-guanidino-N-(4-hyd...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6](-c1ccccc1)-c1ccccc1)-[#6](=O)-[#7]-[#6]-c1ccc(-[#8])cc1 |r|
Show InChI InChI=1S/C27H31N5O3/c28-27(29)30-17-7-12-23(25(34)31-18-19-13-15-22(33)16-14-19)32-26(35)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,13-16,23-24,33H,7,12,17-18H2,(H,31,34)(H,32,35)(H4,28,29,30)/t23-/m1/s1
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1.30n/an/an/an/an/an/an/an/a



Universität Regensburg

Curated by ChEMBL


Assay Description
Displacement of NG-([2,3-3H]propionyl)-BIBP-3226 from NPY Y1 receptor in human SK-N-MC cells


Bioorg Med Chem 16: 9858-66 (2008)


Article DOI: 10.1016/j.bmc.2008.09.033
BindingDB Entry DOI: 10.7270/Q2KW5FWS
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50060728
PNG
((R)-2-(2,2-diphenylacetamido)-5-guanidino-N-(4-hyd...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6](-c1ccccc1)-c1ccccc1)-[#6](=O)-[#7]-[#6]-c1ccc(-[#8])cc1 |r|
Show InChI InChI=1S/C27H31N5O3/c28-27(29)30-17-7-12-23(25(34)31-18-19-13-15-22(33)16-14-19)32-26(35)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,13-16,23-24,33H,7,12,17-18H2,(H,31,34)(H,32,35)(H4,28,29,30)/t23-/m1/s1
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1.30n/an/an/an/an/an/an/an/a



Universität Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]UR-MK114 from NPY1 receptor in human SK-N-MC cells


Bioorg Med Chem 18: 6292-304 (2010)


Article DOI: 10.1016/j.bmc.2010.07.028
BindingDB Entry DOI: 10.7270/Q2416X87
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50325608
PNG
((R)-1-[4-(2,2-Diphenylacetamido)-5-(4-hydroxybenzy...)
Show SMILES NC(NC(=O)CCCn1cc(CO)nn1)=NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1 |r,w:15.16|
Show InChI InChI=1S/C34H40N8O5/c35-34(39-30(45)14-8-20-42-22-27(23-43)40-41-42)36-19-7-13-29(32(46)37-21-24-15-17-28(44)18-16-24)38-33(47)31(25-9-3-1-4-10-25)26-11-5-2-6-12-26/h1-6,9-12,15-18,22,29,31,43-44H,7-8,13-14,19-21,23H2,(H,37,46)(H,38,47)(H3,35,36,39,45)/t29-/m1/s1
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3n/an/an/an/an/an/an/an/a



Universität Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]UR-MK114 from NPY1 receptor in human SK-N-MC cells


Bioorg Med Chem 18: 6292-304 (2010)


Article DOI: 10.1016/j.bmc.2010.07.028
BindingDB Entry DOI: 10.7270/Q2416X87
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50273946
PNG
(((14Z,20R)-15-Ammonio-1-({(4R)-4-[(diphenylacetyl)...)
Show SMILES [NH3+]C(NC(=O)COCCOCCOCC(=O)NC([NH3+])=NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)=NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1 |r,w:51.54,19.19|
Show InChI InChI=1S/C62H72N10O11/c63-61(65-33-13-23-51(57(77)67-39-43-25-29-49(73)30-26-43)69-59(79)55(45-15-5-1-6-16-45)46-17-7-2-8-18-46)71-53(75)41-82-37-35-81-36-38-83-42-54(76)72-62(64)66-34-14-24-52(58(78)68-40-44-27-31-50(74)32-28-44)70-60(80)56(47-19-9-3-10-20-47)48-21-11-4-12-22-48/h1-12,15-22,25-32,51-52,55-56,73-74H,13-14,23-24,33-42H2,(H,67,77)(H,68,78)(H,69,79)(H,70,80)(H3,63,65,71,75)(H3,64,66,72,76)/p+2/t51-,52-/m1/s1
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6.10n/an/an/an/an/an/an/an/a



Universität Regensburg

Curated by ChEMBL


Assay Description
Displacement of NG-([2,3-3H]propionyl)-BIBP-3226 from NPY Y1 receptor in human SK-N-MC cells


Bioorg Med Chem 16: 9858-66 (2008)


Article DOI: 10.1016/j.bmc.2008.09.033
BindingDB Entry DOI: 10.7270/Q2KW5FWS
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50325609
PNG
((R)-2-{4-[4-(Ammoniomethyl)-1H-1,2,3-triazol-1-yl]...)
Show SMILES NCc1cn(CCCC(=O)NC(N)=NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)nn1 |r,w:13.13|
Show InChI InChI=1S/C34H41N9O4/c35-21-27-23-43(42-41-27)20-8-14-30(45)40-34(36)37-19-7-13-29(32(46)38-22-24-15-17-28(44)18-16-24)39-33(47)31(25-9-3-1-4-10-25)26-11-5-2-6-12-26/h1-6,9-12,15-18,23,29,31,44H,7-8,13-14,19-22,35H2,(H,38,46)(H,39,47)(H3,36,37,40,45)/t29-/m1/s1
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6.70n/an/an/an/an/an/an/an/a



Universität Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]UR-MK114 from NPY1 receptor in human SK-N-MC cells


Bioorg Med Chem 18: 6292-304 (2010)


Article DOI: 10.1016/j.bmc.2010.07.028
BindingDB Entry DOI: 10.7270/Q2416X87
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50325604
PNG
((R)-benzyl 4-(2,2-diphenylacetamido)-1-(4-hydroxyp...)
Show SMILES NC(NC(=O)CCCCCCC(=O)NCCC(=O)OCc1ccccc1)=NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1 |r,w:26.27|
Show InChI InChI=1S/C45H54N6O7/c46-45(51-40(54)23-13-2-1-12-22-39(53)47-30-28-41(55)58-32-34-15-6-3-7-16-34)48-29-14-21-38(43(56)49-31-33-24-26-37(52)27-25-33)50-44(57)42(35-17-8-4-9-18-35)36-19-10-5-11-20-36/h3-11,15-20,24-27,38,42,52H,1-2,12-14,21-23,28-32H2,(H,47,53)(H,49,56)(H,50,57)(H3,46,48,51,54)/t38-/m1/s1
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40n/an/an/an/an/an/an/an/a



Universität Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]UR-MK114 from NPY1 receptor in human SK-N-MC cells


Bioorg Med Chem 18: 6292-304 (2010)


Article DOI: 10.1016/j.bmc.2010.07.028
BindingDB Entry DOI: 10.7270/Q2416X87
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50325610
PNG
((13R)-13-(4-Hydroxybenzylcarbamoyl)-3,6,15-trioxo-...)
Show SMILES NC(NC(=O)CCC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)=NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1 |r,w:21.22|
Show InChI InChI=1S/C37H45N5O11/c38-37(42-28(44)17-18-29(45)52-21-27-31(46)32(47)33(48)36(51)53-27)39-19-7-12-26(34(49)40-20-22-13-15-25(43)16-14-22)41-35(50)30(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-6,8-11,13-16,26-27,30-33,36,43,46-48,51H,7,12,17-21H2,(H,40,49)(H,41,50)(H3,38,39,42,44)/t26-,27-,31+,32+,33-,36-/m1/s1
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41n/an/an/an/an/an/an/an/a



Universität Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]UR-MK114 from NPY1 receptor in human SK-N-MC cells


Bioorg Med Chem 18: 6292-304 (2010)


Article DOI: 10.1016/j.bmc.2010.07.028
BindingDB Entry DOI: 10.7270/Q2416X87
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50273944
PNG
((E)-{[4-(4-{4-[1-(4-{[(1Z)-Ammonio({(4R)-4-[(diphe...)
Show SMILES [NH3+]C(NC(=O)CCCn1cc(nn1)-c1ccc(cc1)-c1cn(CCCC(=O)NC([NH3+])=NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)nn1)=NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1 |r,w:30.32,64.70|
Show InChI InChI=1S/C72H78N16O8/c73-71(75-41-13-25-59(67(93)77-45-49-29-37-57(89)38-30-49)79-69(95)65(53-17-5-1-6-18-53)54-19-7-2-8-20-54)81-63(91)27-15-43-87-47-61(83-85-87)51-33-35-52(36-34-51)62-48-88(86-84-62)44-16-28-64(92)82-72(74)76-42-14-26-60(68(94)78-46-50-31-39-58(90)40-32-50)80-70(96)66(55-21-9-3-10-22-55)56-23-11-4-12-24-56/h1-12,17-24,29-40,47-48,59-60,65-66,89-90H,13-16,25-28,41-46H2,(H,77,93)(H,78,94)(H,79,95)(H,80,96)(H3,73,75,81,91)(H3,74,76,82,92)/p+2/t59-,60-/m1/s1
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43n/an/an/an/an/an/an/an/a



Universität Regensburg

Curated by ChEMBL


Assay Description
Displacement of NG-([2,3-3H]propionyl)-BIBP-3226 from NPY Y1 receptor in human SK-N-MC cells


Bioorg Med Chem 16: 9858-66 (2008)


Article DOI: 10.1016/j.bmc.2008.09.033
BindingDB Entry DOI: 10.7270/Q2KW5FWS
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50273947
PNG
(({(4R)-4-[(Diphenylacetyl)amino]-5-[(4-hydroxybenz...)
Show SMILES [NH3+]C(NC(=O)CCCn1cc(nn1)-c1ccccc1)=NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1 |r,w:19.21|
Show InChI InChI=1S/C39H42N8O4/c40-39(44-35(49)19-11-25-47-27-34(45-46-47)29-12-4-1-5-13-29)41-24-10-18-33(37(50)42-26-28-20-22-32(48)23-21-28)43-38(51)36(30-14-6-2-7-15-30)31-16-8-3-9-17-31/h1-9,12-17,20-23,27,33,36,48H,10-11,18-19,24-26H2,(H,42,50)(H,43,51)(H3,40,41,44,49)/p+1/t33-/m1/s1
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49n/an/an/an/an/an/an/an/a



Universität Regensburg

Curated by ChEMBL


Assay Description
Displacement of NG-([2,3-3H]propionyl)-BIBP-3226 from NPY Y1 receptor in human SK-N-MC cells


Bioorg Med Chem 16: 9858-66 (2008)


Article DOI: 10.1016/j.bmc.2008.09.033
BindingDB Entry DOI: 10.7270/Q2KW5FWS
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50325613
PNG
((R)-18-Amino-4-(2,2-diphenylacetamido)-1-(4-hydrox...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6]-[#6]-[#6](=O)-[#7]-[#6](=[#7])-[#7]-[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6](-c1ccccc1)-c1ccccc1)-[#6](=O)-[#7]-[#6]-c1ccc(-[#8])cc1 |r|
Show InChI InChI=1S/C34H44N8O4/c35-33(36)38-21-9-3-8-16-29(44)42-34(37)39-22-10-15-28(31(45)40-23-24-17-19-27(43)20-18-24)41-32(46)30(25-11-4-1-5-12-25)26-13-6-2-7-14-26/h1-2,4-7,11-14,17-20,28,30,43H,3,8-10,15-16,21-23H2,(H,40,45)(H,41,46)(H4,35,36,38)(H3,37,39,42,44)/t28-/m1/s1
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51n/an/an/an/an/an/an/an/a



Universität Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]UR-MK114 from NPY1 receptor in human SK-N-MC cells


Bioorg Med Chem 18: 6292-304 (2010)


Article DOI: 10.1016/j.bmc.2010.07.028
BindingDB Entry DOI: 10.7270/Q2416X87
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50273945
PNG
((E)-{[4-(4-{15-[1-(4-{[(1Z)-Ammonio({(4R)-4-[(diph...)
Show SMILES [NH3+]C(NC(=O)CCCn1cc(COCCOCCOCCOCCOCc2cn(CCCC(=O)NC([NH3+])=NCCC[C@@H](NC(=O)C(c3ccccc3)c3ccccc3)C(=O)NCc3ccc(O)cc3)nn2)nn1)=NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1 |r,w:73.78,37.37|
Show InChI InChI=1S/C76H94N16O13/c77-75(79-37-13-25-65(71(97)81-49-55-29-33-63(93)34-30-55)83-73(99)69(57-17-5-1-6-18-57)58-19-7-2-8-20-58)85-67(95)27-15-39-91-51-61(87-89-91)53-104-47-45-102-43-41-101-42-44-103-46-48-105-54-62-52-92(90-88-62)40-16-28-68(96)86-76(78)80-38-14-26-66(72(98)82-50-56-31-35-64(94)36-32-56)84-74(100)70(59-21-9-3-10-22-59)60-23-11-4-12-24-60/h1-12,17-24,29-36,51-52,65-66,69-70,93-94H,13-16,25-28,37-50,53-54H2,(H,81,97)(H,82,98)(H,83,99)(H,84,100)(H3,77,79,85,95)(H3,78,80,86,96)/p+2/t65-,66-/m1/s1
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58n/an/an/an/an/an/an/an/a



Universität Regensburg

Curated by ChEMBL


Assay Description
Displacement of NG-([2,3-3H]propionyl)-BIBP-3226 from NPY Y1 receptor in human SK-N-MC cells


Bioorg Med Chem 16: 9858-66 (2008)


Article DOI: 10.1016/j.bmc.2008.09.033
BindingDB Entry DOI: 10.7270/Q2KW5FWS
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50325603
PNG
(CHEMBL1223990 | N-((R)-4-(2,2-diphenylacetamido)-1...)
Show SMILES NC(NC(=O)COCCOCCOCC(=O)NCCNC(=O)C1=C2C=Cc3cccc4CC=C(C=C1)C2c34)=NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1 |r,w:38.42,c:22,24,34,t:32|
Show InChI InChI=1S/C54H59N7O9/c55-54(58-26-8-15-45(52(66)59-33-36-16-22-42(62)23-17-36)60-53(67)49(37-9-3-1-4-10-37)38-11-5-2-6-12-38)61-47(64)35-70-32-30-68-29-31-69-34-46(63)56-27-28-57-51(65)44-25-21-41-19-18-39-13-7-14-40-20-24-43(44)50(41)48(39)40/h1-7,9-14,16-17,19-25,45,49-50,62H,8,15,18,26-35H2,(H,56,63)(H,57,65)(H,59,66)(H,60,67)(H3,55,58,61,64)/t45-,50?/m1/s1
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59n/an/an/an/an/an/an/an/a



Universität Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]UR-MK114 from NPY1 receptor in human SK-N-MC cells


Bioorg Med Chem 18: 6292-304 (2010)


Article DOI: 10.1016/j.bmc.2010.07.028
BindingDB Entry DOI: 10.7270/Q2416X87
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50325611
PNG
((R)-21-Carboxy-4-(2,2-diphenylacetamido)-1-(4-hydr...)
Show SMILES NC(NC(=O)CCCCCCC(=O)NCCC(O)=O)=NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1 |r,w:19.19|
Show InChI InChI=1S/C38H48N6O7/c39-38(44-33(47)18-10-2-1-9-17-32(46)40-25-23-34(48)49)41-24-11-16-31(36(50)42-26-27-19-21-30(45)22-20-27)43-37(51)35(28-12-5-3-6-13-28)29-14-7-4-8-15-29/h3-8,12-15,19-22,31,35,45H,1-2,9-11,16-18,23-26H2,(H,40,46)(H,42,50)(H,43,51)(H,48,49)(H3,39,41,44,47)/t31-/m1/s1
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73n/an/an/an/an/an/an/an/a



Universität Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]UR-MK114 from NPY1 receptor in human SK-N-MC cells


Bioorg Med Chem 18: 6292-304 (2010)


Article DOI: 10.1016/j.bmc.2010.07.028
BindingDB Entry DOI: 10.7270/Q2416X87
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50325606
PNG
((4R,12R,13S,14R,15R)-12,13,14,15-Tetraacetoxy-4-(2...)
Show SMILES CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)NC(N)=NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1 |r,w:30.30|
Show InChI InChI=1S/C43H51N5O14/c1-25(49)58-24-35(59-26(2)50)37(60-27(3)51)38(61-28(4)52)39(62-29(5)53)42(57)48-43(44)45-22-12-17-34(40(55)46-23-30-18-20-33(54)21-19-30)47-41(56)36(31-13-8-6-9-14-31)32-15-10-7-11-16-32/h6-11,13-16,18-21,34-39,54H,12,17,22-24H2,1-5H3,(H,46,55)(H,47,56)(H3,44,45,48,57)/t34-,35-,37-,38+,39-/m1/s1
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110n/an/an/an/an/an/an/an/a



Universität Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]UR-MK114 from NPY1 receptor in human SK-N-MC cells


Bioorg Med Chem 18: 6292-304 (2010)


Article DOI: 10.1016/j.bmc.2010.07.028
BindingDB Entry DOI: 10.7270/Q2416X87
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50325612
PNG
((R)-4-(2,2-Diphenylacetamido)-1-(4-hydroxyphenyl)-...)
Show SMILES NC(=O)CCNC(=O)CCCCCCC(=O)NC(N)=NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1 |r,w:19.19|
Show InChI InChI=1S/C38H49N7O6/c39-32(47)23-25-41-33(48)17-9-1-2-10-18-34(49)45-38(40)42-24-11-16-31(36(50)43-26-27-19-21-30(46)22-20-27)44-37(51)35(28-12-5-3-6-13-28)29-14-7-4-8-15-29/h3-8,12-15,19-22,31,35,46H,1-2,9-11,16-18,23-26H2,(H2,39,47)(H,41,48)(H,43,50)(H,44,51)(H3,40,42,45,49)/t31-/m1/s1
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130n/an/an/an/an/an/an/an/a



Universität Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]UR-MK114 from NPY1 receptor in human SK-N-MC cells


Bioorg Med Chem 18: 6292-304 (2010)


Article DOI: 10.1016/j.bmc.2010.07.028
BindingDB Entry DOI: 10.7270/Q2416X87
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50325607
PNG
((R)-21-(4-Hydroxybenzylcarbamoyl)-3,7,14,23-tetrao...)
Show SMILES COC(=O)CCNC(=O)CCCCCCC(=O)NC(N)=NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1 |r,w:20.20|
Show InChI InChI=1S/C39H50N6O7/c1-52-35(49)24-26-41-33(47)18-10-2-3-11-19-34(48)45-39(40)42-25-12-17-32(37(50)43-27-28-20-22-31(46)23-21-28)44-38(51)36(29-13-6-4-7-14-29)30-15-8-5-9-16-30/h4-9,13-16,20-23,32,36,46H,2-3,10-12,17-19,24-27H2,1H3,(H,41,47)(H,43,50)(H,44,51)(H3,40,42,45,48)/t32-/m1/s1
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260n/an/an/an/an/an/an/an/a



Universität Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]UR-MK114 from NPY1 receptor in human SK-N-MC cells


Bioorg Med Chem 18: 6292-304 (2010)


Article DOI: 10.1016/j.bmc.2010.07.028
BindingDB Entry DOI: 10.7270/Q2416X87
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50325602
PNG
((R)-2-(2,2-diphenylacetamido)-N-(4-hydroxybenzyl)-...)
Show SMILES NC(NC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34)=NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1 |r,w:24.28|
Show InChI InChI=1S/C47H45N5O4/c48-47(52-41(54)18-8-14-32-21-22-37-24-23-35-15-7-16-36-25-28-39(32)44(37)42(35)36)49-29-9-17-40(45(55)50-30-31-19-26-38(53)27-20-31)51-46(56)43(33-10-3-1-4-11-33)34-12-5-2-6-13-34/h1-7,10-13,15-16,19-28,40,43,53H,8-9,14,17-18,29-30H2,(H,50,55)(H,51,56)(H3,48,49,52,54)/t40-/m1/s1
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270n/an/an/an/an/an/an/an/a



Universität Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]UR-MK114 from NPY1 receptor in human SK-N-MC cells


Bioorg Med Chem 18: 6292-304 (2010)


Article DOI: 10.1016/j.bmc.2010.07.028
BindingDB Entry DOI: 10.7270/Q2416X87
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50325601
PNG
((R)-N-(N-(4-(2,2-diphenylacetamido)-5-(4-hydroxybe...)
Show SMILES CCCCCCCCCCCCCCCC(=O)NC(N)=NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1 |r,w:20.20|
Show InChI InChI=1S/C43H61N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-27-39(50)48-43(44)45-32-21-26-38(41(51)46-33-34-28-30-37(49)31-29-34)47-42(52)40(35-22-16-14-17-23-35)36-24-18-15-19-25-36/h14-19,22-25,28-31,38,40,49H,2-13,20-21,26-27,32-33H2,1H3,(H,46,51)(H,47,52)(H3,44,45,48,50)/t38-/m1/s1
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460n/an/an/an/an/an/an/an/a



Universität Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]UR-MK114 from NPY1 receptor in human SK-N-MC cells


Bioorg Med Chem 18: 6292-304 (2010)


Article DOI: 10.1016/j.bmc.2010.07.028
BindingDB Entry DOI: 10.7270/Q2416X87
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50325600
PNG
((R)-N-(N-(4-(2,2-diphenylacetamido)-5-(4-hydroxybe...)
Show SMILES CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)NC(N)=NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1 |r,w:29.29|
Show InChI InChI=1S/C52H71N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29-36-48(59)57-52(53)54-41-30-35-47(50(60)55-42-43-37-39-46(58)40-38-43)56-51(61)49(44-31-25-23-26-32-44)45-33-27-24-28-34-45/h23-28,31-34,37-40,47,49,58H,2-12,17-22,29-30,35-36,41-42H2,1H3,(H,55,60)(H,56,61)(H3,53,54,57,59)/t47-/m1/s1
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1.50E+3n/an/an/an/an/an/an/an/a



Universität Regensburg

Curated by ChEMBL


Assay Description
Displacement of [3H]UR-MK114 from NPY1 receptor in human SK-N-MC cells


Bioorg Med Chem 18: 6292-304 (2010)


Article DOI: 10.1016/j.bmc.2010.07.028
BindingDB Entry DOI: 10.7270/Q2416X87
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50273943
PNG
((Ammoniotris{methylene-1H-1,2,3-triazole-4,1-diylm...)
Show SMILES [NH3+]C(NC(=O)c1ccc(Cn2cc(C[NH+](Cc3cn(Cc4ccc(cc4)C(=O)NC([NH3+])=NCCC[C@@H](NC(=O)C(c4ccccc4)c4ccccc4)C(=O)NCc4ccc(O)cc4)nn3)Cc3cn(Cc4ccc(cc4)C(=O)NC([NH3+])=NCCC[C@@H](NC(=O)C(c4ccccc4)c4ccccc4)C(=O)NCc4ccc(O)cc4)nn3)nn2)cc1)=NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1 |r,w:31.32,119.131,81.87|
Show InChI InChI=1S/C114H117N25O12/c115-112(118-61-19-34-97(106(146)121-64-76-43-55-94(140)56-44-76)124-109(149)100(82-22-7-1-8-23-82)83-24-9-2-10-25-83)127-103(143)88-49-37-79(38-50-88)67-137-73-91(130-133-137)70-136(71-92-74-138(134-131-92)68-80-39-51-89(52-40-80)104(144)128-113(116)119-62-20-35-98(107(147)122-65-77-45-57-95(141)58-46-77)125-110(150)101(84-26-11-3-12-27-84)85-28-13-4-14-29-85)72-93-75-139(135-132-93)69-81-41-53-90(54-42-81)105(145)129-114(117)120-63-21-36-99(108(148)123-66-78-47-59-96(142)60-48-78)126-111(151)102(86-30-15-5-16-31-86)87-32-17-6-18-33-87/h1-18,22-33,37-60,73-75,97-102,140-142H,19-21,34-36,61-72H2,(H,121,146)(H,122,147)(H,123,148)(H,124,149)(H,125,150)(H,126,151)(H3,115,118,127,143)(H3,116,119,128,144)(H3,117,120,129,145)/p+4/t97-,98-,99-/m1/s1
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>5.00E+4n/an/an/an/an/an/an/an/a



Universität Regensburg

Curated by ChEMBL


Assay Description
Displacement of NG-([2,3-3H]propionyl)-BIBP-3226 from NPY Y1 receptor in human SK-N-MC cells


Bioorg Med Chem 16: 9858-66 (2008)


Article DOI: 10.1016/j.bmc.2008.09.033
BindingDB Entry DOI: 10.7270/Q2KW5FWS
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50293015
PNG
(CHEMBL502503 | Methyl 4-((4-(2-(6,7-Dimethoxy-1,2,...)
Show SMILES COC(=O)c1ccc(cc1NC(=O)c1ccc2ccccc2n1)C(=O)Nc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1
Show InChI InChI=1S/C38H36N4O6/c1-46-34-21-26-17-19-42(23-28(26)22-35(34)47-2)18-16-24-8-12-29(13-9-24)39-36(43)27-10-14-30(38(45)48-3)33(20-27)41-37(44)32-15-11-25-6-4-5-7-31(25)40-32/h4-15,20-22H,16-19,23H2,1-3H3,(H,39,43)(H,41,44)
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n/an/a 59n/an/an/an/an/an/a



Universidad Nacional de Colombia

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 expressed in human MCF7/Topo cells by Hoechst microplate assay


Bioorg Med Chem Lett 21: 3654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.094
BindingDB Entry DOI: 10.7270/Q22J6C5T
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50293015
PNG
(CHEMBL502503 | Methyl 4-((4-(2-(6,7-Dimethoxy-1,2,...)
Show SMILES COC(=O)c1ccc(cc1NC(=O)c1ccc2ccccc2n1)C(=O)Nc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1
Show InChI InChI=1S/C38H36N4O6/c1-46-34-21-26-17-19-42(23-28(26)22-35(34)47-2)18-16-24-8-12-29(13-9-24)39-36(43)27-10-14-30(38(45)48-3)33(20-27)41-37(44)32-15-11-25-6-4-5-7-31(25)40-32/h4-15,20-22H,16-19,23H2,1-3H3,(H,39,43)(H,41,44)
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n/an/a 60n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 overexpressed in human MCF7/Topo cells by flow cytometric-based mitoxantrone efflux assay


J Med Chem 52: 1190-7 (2009)


Article DOI: 10.1021/jm8013822
BindingDB Entry DOI: 10.7270/Q2VH5PQ4
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50293016
PNG
(CHEMBL453536 | Methyl 4-((4-(2-(6,7-dimethoxy-1,2,...)
Show SMILES COC(=O)c1ccc(cc1NC(=O)c1cnc2ccccc2c1)C(=O)Nc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1
Show InChI InChI=1S/C38H36N4O6/c1-46-34-20-25-15-17-42(23-29(25)21-35(34)47-2)16-14-24-8-11-30(12-9-24)40-36(43)27-10-13-31(38(45)48-3)33(19-27)41-37(44)28-18-26-6-4-5-7-32(26)39-22-28/h4-13,18-22H,14-17,23H2,1-3H3,(H,40,43)(H,41,44)
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n/an/a 119n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 overexpressed in human MCF7/Topo cells by flow cytometric-based mitoxantrone efflux assay


J Med Chem 52: 1190-7 (2009)


Article DOI: 10.1021/jm8013822
BindingDB Entry DOI: 10.7270/Q2VH5PQ4
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50206310
PNG
(5-Methoxy-9-oxo-9,10-dihydro-acridine-4-carboxylic...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cccc5c4[nH]c4c(OC)cccc4c5=O)cc3)Cc2cc1OC
Show InChI InChI=1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38)
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n/an/a 127n/an/an/an/an/an/a



Universidad Nacional de Colombia

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 expressed in human MCF7/Topo cells by Hoechst microplate assay


Bioorg Med Chem Lett 21: 3654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.094
BindingDB Entry DOI: 10.7270/Q22J6C5T
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50344753
PNG
(CHEMBL1779526 | N-{4-[2-(6-Methoxy-7-{2-[2-(2-meth...)
Show SMILES COCCOCCOCCOc1cc2CN(CCc3ccc(NC(=O)c4ccc(C(=O)OC)c(NC(=O)c5ccc6ccccc6n5)c4)cc3)CCc2cc1OC
Show InChI InChI=1S/C44H48N4O9/c1-52-20-21-55-22-23-56-24-25-57-41-28-34-29-48(19-17-32(34)27-40(41)53-2)18-16-30-8-12-35(13-9-30)45-42(49)33-10-14-36(44(51)54-3)39(26-33)47-43(50)38-15-11-31-6-4-5-7-37(31)46-38/h4-15,26-28H,16-25,29H2,1-3H3,(H,45,49)(H,47,50)
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n/an/a 130n/an/an/an/an/an/a



Universidad Nacional de Colombia

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 expressed in human MCF7/Topo cells by Hoechst microplate assay


Bioorg Med Chem Lett 21: 3654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.094
BindingDB Entry DOI: 10.7270/Q22J6C5T
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50293013
PNG
(CHEMBL455275 | Methyl 4-((4-(2-(6,7-dimethoxy-1,2,...)
Show SMILES COC(=O)c1ccc(cc1NC(=O)c1ccc2ncccc2c1)C(=O)Nc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1
Show InChI InChI=1S/C38H36N4O6/c1-46-34-21-25-15-18-42(23-29(25)22-35(34)47-2)17-14-24-6-10-30(11-7-24)40-36(43)28-8-12-31(38(45)48-3)33(20-28)41-37(44)27-9-13-32-26(19-27)5-4-16-39-32/h4-13,16,19-22H,14-15,17-18,23H2,1-3H3,(H,40,43)(H,41,44)
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n/an/a 172n/an/an/an/an/an/a



Universidad Nacional de Colombia

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 expressed in human MCF7/Topo cells by Hoechst microplate assay


Bioorg Med Chem Lett 21: 3654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.094
BindingDB Entry DOI: 10.7270/Q22J6C5T
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50293013
PNG
(CHEMBL455275 | Methyl 4-((4-(2-(6,7-dimethoxy-1,2,...)
Show SMILES COC(=O)c1ccc(cc1NC(=O)c1ccc2ncccc2c1)C(=O)Nc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1
Show InChI InChI=1S/C38H36N4O6/c1-46-34-21-25-15-18-42(23-29(25)22-35(34)47-2)17-14-24-6-10-30(11-7-24)40-36(43)28-8-12-31(38(45)48-3)33(20-28)41-37(44)27-9-13-32-26(19-27)5-4-16-39-32/h4-13,16,19-22H,14-15,17-18,23H2,1-3H3,(H,40,43)(H,41,44)
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n/an/a 179n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 overexpressed in human MCF7/Topo cells by flow cytometric-based mitoxantrone efflux assay


J Med Chem 52: 1190-7 (2009)


Article DOI: 10.1021/jm8013822
BindingDB Entry DOI: 10.7270/Q2VH5PQ4
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50344755
PNG
(CHEMBL1779524 | N-{4-[2-(7-Methoxy-6-{2-[2-(2-meth...)
Show SMILES COCCOCCOCCOc1cc2CCN(CCc3ccc(NC(=O)c4ccc(C(=O)OC)c(NC(=O)c5ccc6ccccc6n5)c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C44H48N4O9/c1-52-20-21-55-22-23-56-24-25-57-41-27-32-17-19-48(29-34(32)28-40(41)53-2)18-16-30-8-12-35(13-9-30)45-42(49)33-10-14-36(44(51)54-3)39(26-33)47-43(50)38-15-11-31-6-4-5-7-37(31)46-38/h4-15,26-28H,16-25,29H2,1-3H3,(H,45,49)(H,47,50)
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n/an/a 183n/an/an/an/an/an/a



Universidad Nacional de Colombia

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 expressed in human MCF7/Topo cells by Hoechst microplate assay


Bioorg Med Chem Lett 21: 3654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.094
BindingDB Entry DOI: 10.7270/Q22J6C5T
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50293014
PNG
(CHEMBL506278 | Methyl 4-((4-(2-(6,7-dimethoxy-1,2,...)
Show SMILES COC(=O)c1ccc(cc1NC(=O)c1cnc2ccccc2n1)C(=O)Nc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1
Show InChI InChI=1S/C37H35N5O6/c1-46-33-19-24-15-17-42(22-26(24)20-34(33)47-2)16-14-23-8-11-27(12-9-23)39-35(43)25-10-13-28(37(45)48-3)31(18-25)41-36(44)32-21-38-29-6-4-5-7-30(29)40-32/h4-13,18-21H,14-17,22H2,1-3H3,(H,39,43)(H,41,44)
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n/an/a 183n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 overexpressed in human MCF7/Topo cells by flow cytometric-based mitoxantrone efflux assay


J Med Chem 52: 1190-7 (2009)


Article DOI: 10.1021/jm8013822
BindingDB Entry DOI: 10.7270/Q2VH5PQ4
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50206310
PNG
(5-Methoxy-9-oxo-9,10-dihydro-acridine-4-carboxylic...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cccc5c4[nH]c4c(OC)cccc4c5=O)cc3)Cc2cc1OC
Show InChI InChI=1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38)
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n/an/a 193n/an/an/an/an/an/a



Universidad Nacional de Colombia

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 expressed in Kb-V1 cells after 10 mins by calcein-AM assay


Bioorg Med Chem Lett 21: 3654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.094
BindingDB Entry DOI: 10.7270/Q22J6C5T
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50206310
PNG
(5-Methoxy-9-oxo-9,10-dihydro-acridine-4-carboxylic...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cccc5c4[nH]c4c(OC)cccc4c5=O)cc3)Cc2cc1OC
Show InChI InChI=1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38)
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n/an/a 193n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 overexpressed in human KBv1 cells by flow cytometric-based calcein-AM efflux assay


J Med Chem 52: 1190-7 (2009)


Article DOI: 10.1021/jm8013822
BindingDB Entry DOI: 10.7270/Q2VH5PQ4
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
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n/an/a 223n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 overexpressed in human KBv1 cells by flow cytometric-based calcein-AM efflux assay


J Med Chem 52: 1190-7 (2009)


Article DOI: 10.1021/jm8013822
BindingDB Entry DOI: 10.7270/Q2VH5PQ4
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
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n/an/a 223n/an/an/an/an/an/a



Universidad Nacional de Colombia

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 expressed in Kb-V1 cells after 10 mins by calcein-AM assay


Bioorg Med Chem Lett 21: 3654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.094
BindingDB Entry DOI: 10.7270/Q22J6C5T
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50305083
PNG
(3-((3S,6S)-6-Isobutyl-9-methoxy-1,4-dioxo-1,2,3,4,...)
Show SMILES COc1ccc2c3C[C@@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](CCC(=O)OC(C)(C)C)NC4=O |r|
Show InChI InChI=1S/C26H35N3O5/c1-14(2)11-20-23-17(16-8-7-15(33-6)12-19(16)27-23)13-21-24(31)28-18(25(32)29(20)21)9-10-22(30)34-26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,31)/t18-,20-,21-/m0/s1
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n/an/a 225n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 overexpressed in human MCF7/Topo cells by flow cytometric-based mitoxantrone efflux assay


J Med Chem 52: 1190-7 (2009)


Article DOI: 10.1021/jm8013822
BindingDB Entry DOI: 10.7270/Q2VH5PQ4
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50206310
PNG
(5-Methoxy-9-oxo-9,10-dihydro-acridine-4-carboxylic...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cccc5c4[nH]c4c(OC)cccc4c5=O)cc3)Cc2cc1OC
Show InChI InChI=1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38)
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n/an/a 250n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 overexpressed in human MCF7/Topo cells by flow cytometric-based mitoxantrone efflux assay


J Med Chem 52: 1190-7 (2009)


Article DOI: 10.1021/jm8013822
BindingDB Entry DOI: 10.7270/Q2VH5PQ4
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50293022
PNG
(CHEMBL446339 | N-(5-((4-(2-(6,7-Dimethoxy-1,2,3,4-...)
Show SMILES COc1ccc(cc1NC(=O)c1cnc2ccccc2c1)C(=O)Nc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1
Show InChI InChI=1S/C37H36N4O5/c1-44-33-13-10-27(19-32(33)40-37(43)28-18-26-6-4-5-7-31(26)38-22-28)36(42)39-30-11-8-24(9-12-30)14-16-41-17-15-25-20-34(45-2)35(46-3)21-29(25)23-41/h4-13,18-22H,14-17,23H2,1-3H3,(H,39,42)(H,40,43)
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n/an/a 317n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 overexpressed in human MCF7/Topo cells by flow cytometric-based mitoxantrone efflux assay


J Med Chem 52: 1190-7 (2009)


Article DOI: 10.1021/jm8013822
BindingDB Entry DOI: 10.7270/Q2VH5PQ4
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50344754
PNG
(CHEMBL1779525 | N-{4-[2-(7-Methoxy-6-{2-[2-(2-meth...)
Show SMILES COCCOCCOCCOc1cc2CCN(CCc3ccc(NC(=O)c4ccc(C(=O)OC)c(NC(=O)c5ccc6ncccc6c5)c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C44H48N4O9/c1-52-19-20-55-21-22-56-23-24-57-41-27-31-15-18-48(29-35(31)28-40(41)53-2)17-14-30-6-10-36(11-7-30)46-42(49)34-8-12-37(44(51)54-3)39(26-34)47-43(50)33-9-13-38-32(25-33)5-4-16-45-38/h4-13,16,25-28H,14-15,17-24,29H2,1-3H3,(H,46,49)(H,47,50)
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n/an/a 390n/an/an/an/an/an/a



Universidad Nacional de Colombia

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 expressed in human MCF7/Topo cells by Hoechst microplate assay


Bioorg Med Chem Lett 21: 3654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.094
BindingDB Entry DOI: 10.7270/Q22J6C5T
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50344752
PNG
(CHEMBL1777831 | methyl 4-(4-(2-(6-methoxy-7-(2-(2-...)
Show SMILES COCCOCCOCCOc1cc2CN(CCc3ccc(NC(=O)c4ccc(C(=O)OC)c(NC(=O)c5ccc6ncccc6c5)c4)cc3)CCc2cc1OC
Show InChI InChI=1S/C44H48N4O9/c1-52-19-20-55-21-22-56-23-24-57-41-28-35-29-48(18-15-31(35)27-40(41)53-2)17-14-30-6-10-36(11-7-30)46-42(49)34-8-12-37(44(51)54-3)39(26-34)47-43(50)33-9-13-38-32(25-33)5-4-16-45-38/h4-13,16,25-28H,14-15,17-24,29H2,1-3H3,(H,46,49)(H,47,50)
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n/an/a 508n/an/an/an/an/an/a



Universidad Nacional de Colombia

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 expressed in human MCF7/Topo cells by Hoechst microplate assay


Bioorg Med Chem Lett 21: 3654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.094
BindingDB Entry DOI: 10.7270/Q22J6C5T
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
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n/an/a 526n/an/an/an/an/an/a



Universidad Nacional de Colombia

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 expressed in human MCF7/Topo cells by Hoechst microplate assay


Bioorg Med Chem Lett 21: 3654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.094
BindingDB Entry DOI: 10.7270/Q22J6C5T
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50293012
PNG
(CHEMBL457439 | Methyl 4-((4-(2-(6,7-dimethoxy-1,2,...)
Show SMILES COC(=O)c1ccc(cc1NC(=O)c1cnc(C)cn1)C(=O)Nc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1
Show InChI InChI=1S/C34H35N5O6/c1-21-18-36-29(19-35-21)33(41)38-28-15-24(7-10-27(28)34(42)45-4)32(40)37-26-8-5-22(6-9-26)11-13-39-14-12-23-16-30(43-2)31(44-3)17-25(23)20-39/h5-10,15-19H,11-14,20H2,1-4H3,(H,37,40)(H,38,41)
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n/an/a 552n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 overexpressed in human MCF7/Topo cells by flow cytometric-based mitoxantrone efflux assay


J Med Chem 52: 1190-7 (2009)


Article DOI: 10.1021/jm8013822
BindingDB Entry DOI: 10.7270/Q2VH5PQ4
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50293011
PNG
(CHEMBL501349 | Methyl 4-((4-(2-(6,7-dimethoxy-1,2,...)
Show SMILES COC(=O)c1ccc(cc1NC(=O)c1cnccn1)C(=O)Nc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1
Show InChI InChI=1S/C33H33N5O6/c1-42-29-17-22-11-15-38(20-24(22)18-30(29)43-2)14-10-21-4-7-25(8-5-21)36-31(39)23-6-9-26(33(41)44-3)27(16-23)37-32(40)28-19-34-12-13-35-28/h4-9,12-13,16-19H,10-11,14-15,20H2,1-3H3,(H,36,39)(H,37,40)
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n/an/a 632n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 overexpressed in human MCF7/Topo cells by flow cytometric-based mitoxantrone efflux assay


J Med Chem 52: 1190-7 (2009)


Article DOI: 10.1021/jm8013822
BindingDB Entry DOI: 10.7270/Q2VH5PQ4
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50293021
PNG
(CHEMBL506742 | N-(5-((4-(2-(6,7-Dimethoxy-1,2,3,4-...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(NC(=O)c5cnc6ccccc6c5)c(OC)c(OC)c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-19-25-14-16-42(23-29(25)21-34(33)46-2)15-13-24-9-11-30(12-10-24)40-37(43)27-18-32(36(48-4)35(20-27)47-3)41-38(44)28-17-26-7-5-6-8-31(26)39-22-28/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,43)(H,41,44)
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n/an/a 858n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 overexpressed in human MCF7/Topo cells by flow cytometric-based mitoxantrone efflux assay


J Med Chem 52: 1190-7 (2009)


Article DOI: 10.1021/jm8013822
BindingDB Entry DOI: 10.7270/Q2VH5PQ4
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
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n/an/a 916n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 overexpressed in human MCF7/Topo cells by flow cytometric-based mitoxantrone efflux assay


J Med Chem 52: 1190-7 (2009)


Article DOI: 10.1021/jm8013822
BindingDB Entry DOI: 10.7270/Q2VH5PQ4
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50293020
PNG
(CHEMBL453516 | N-(3-((4-(2-(6,7-Dimethoxy-1,2,3,4-...)
Show SMILES COc1cc(NC(=O)c2cnc3ccccc3c2)cc(c1)C(=O)Nc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1
Show InChI InChI=1S/C37H36N4O5/c1-44-32-18-27(17-31(21-32)40-37(43)28-16-26-6-4-5-7-33(26)38-22-28)36(42)39-30-10-8-24(9-11-30)12-14-41-15-13-25-19-34(45-2)35(46-3)20-29(25)23-41/h4-11,16-22H,12-15,23H2,1-3H3,(H,39,42)(H,40,43)
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n/an/a 977n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 overexpressed in human MCF7/Topo cells by flow cytometric-based mitoxantrone efflux assay


J Med Chem 52: 1190-7 (2009)


Article DOI: 10.1021/jm8013822
BindingDB Entry DOI: 10.7270/Q2VH5PQ4
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 2 (MRP2)


(Homo sapiens (Human))
BDBM50013920
PNG
(3-[(R)-{3-[(E)-2-(7-Chloro-quinolin-2-yl)-vinyl]-p...)
Show SMILES CN(C)C(=O)CCS[C@H](SCCC(O)=O)c1cccc(\C=C\c2ccc3ccc(Cl)cc3n2)c1
Show InChI InChI=1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)/b10-6+/t26-/m1/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCC2 overexpressed in MDCK cells at 100 uM by flow cytometric-based chloromethylfluorescein-diacetate accumulation assay


J Med Chem 52: 1190-7 (2009)


Article DOI: 10.1021/jm8013822
BindingDB Entry DOI: 10.7270/Q2VH5PQ4
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50344760
PNG
(CHEMBL1779519 | N-{4-[2-(6,7-Dimethoxy-3,4-dihydro...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4ccc(C(O)=O)c(NC(=O)c5ccc6ncccc6c5)c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C37H34N4O6/c1-46-33-20-24-14-17-41(22-28(24)21-34(33)47-2)16-13-23-5-9-29(10-6-23)39-35(42)27-7-11-30(37(44)45)32(19-27)40-36(43)26-8-12-31-25(18-26)4-3-15-38-31/h3-12,15,18-21H,13-14,16-17,22H2,1-2H3,(H,39,42)(H,40,43)(H,44,45)
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n/an/a>1.00E+3n/an/an/an/an/an/a



Universidad Nacional de Colombia

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 expressed in Kb-V1 cells after 10 mins by calcein-AM assay


Bioorg Med Chem Lett 21: 3654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.094
BindingDB Entry DOI: 10.7270/Q22J6C5T
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50293019
PNG
(CHEMBL456361 | Methyl 4-((4-(2-(6,7-dimethoxy-1,2,...)
Show SMILES COC(=O)c1ccc(cc1NC(=O)c1cccnc1)C(=O)Nc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1
Show InChI InChI=1S/C34H34N4O6/c1-42-30-18-23-13-16-38(21-26(23)19-31(30)43-2)15-12-22-6-9-27(10-7-22)36-32(39)24-8-11-28(34(41)44-3)29(17-24)37-33(40)25-5-4-14-35-20-25/h4-11,14,17-20H,12-13,15-16,21H2,1-3H3,(H,36,39)(H,37,40)
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n/an/a 1.02E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 overexpressed in human MCF7/Topo cells by flow cytometric-based mitoxantrone efflux assay


J Med Chem 52: 1190-7 (2009)


Article DOI: 10.1021/jm8013822
BindingDB Entry DOI: 10.7270/Q2VH5PQ4
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50293018
PNG
(CHEMBL500094 | N-(5-((4-(2-(6,7-Dimethoxy-1,2,3,4-...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4ccc(C)c(NC(=O)c5cnc6ccccc6c5)c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C37H36N4O4/c1-24-8-11-28(19-33(24)40-37(43)29-18-27-6-4-5-7-32(27)38-22-29)36(42)39-31-12-9-25(10-13-31)14-16-41-17-15-26-20-34(44-2)35(45-3)21-30(26)23-41/h4-13,18-22H,14-17,23H2,1-3H3,(H,39,42)(H,40,43)
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n/an/a 1.99E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 overexpressed in human MCF7/Topo cells by flow cytometric-based mitoxantrone efflux assay


J Med Chem 52: 1190-7 (2009)


Article DOI: 10.1021/jm8013822
BindingDB Entry DOI: 10.7270/Q2VH5PQ4
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50344761
PNG
(CHEMBL1779518 | N-{4-[2-(6,7-Dimethoxy-3,4-dihydro...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4ccc(C(O)=O)c(NC(=O)c5ccc6ccccc6n5)c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C37H34N4O6/c1-46-33-20-25-16-18-41(22-27(25)21-34(33)47-2)17-15-23-7-11-28(12-8-23)38-35(42)26-9-13-29(37(44)45)32(19-26)40-36(43)31-14-10-24-5-3-4-6-30(24)39-31/h3-14,19-21H,15-18,22H2,1-2H3,(H,38,42)(H,40,43)(H,44,45)
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n/an/a>5.00E+3n/an/an/an/an/an/a



Universidad Nacional de Colombia

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 expressed in human MCF7/Topo cells by Hoechst microplate assay


Bioorg Med Chem Lett 21: 3654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.094
BindingDB Entry DOI: 10.7270/Q22J6C5T
More data for this
Ligand-Target Pair
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