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Compile Data Set for Download or QSAR

Found 293 hits with Last Name = 'town' and Initial = 'c'   
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
WD repeat-containing protein 5 (WDR5)


(Homo sapiens (Human))
BDBM50318541
PNG
(Ac-ARAEVHLRKS-NH2 | CHEMBL1086450)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(C)=O)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O |r,wU:31.32,47.48,4.4,70.70,18.19,wD:22.28,59.59,36.44,79.79,8.15,(21.79,-25.89,;21.79,-27.41,;23.15,-28.2,;20.43,-28.2,;20.43,-29.72,;19.13,-30.55,;17.79,-29.79,;17.79,-28.26,;16.47,-30.55,;16.47,-32.11,;17.79,-32.87,;19.19,-32.28,;20.22,-33.43,;19.44,-34.76,;17.94,-34.41,;15.13,-29.78,;13.8,-30.55,;13.8,-32.12,;12.45,-29.77,;11.12,-30.56,;9.78,-29.81,;9.78,-28.28,;8.46,-30.57,;8.46,-32.14,;9.78,-32.91,;9.78,-34.47,;8.43,-35.21,;11.1,-35.23,;7.14,-29.77,;5.82,-30.56,;5.82,-32.13,;4.47,-29.78,;4.47,-28.26,;3.12,-30.53,;1.77,-29.8,;1.77,-28.27,;.45,-30.56,;.45,-32.12,;1.77,-32.89,;1.77,-34.46,;3.12,-35.19,;3.1,-36.73,;1.73,-37.45,;4.43,-37.46,;-.87,-29.77,;-2.2,-30.53,;-2.2,-32.1,;-3.55,-29.75,;-3.55,-28.23,;-4.88,-30.52,;-6.21,-29.75,;-7.54,-30.52,;-6.21,-28.21,;12.45,-28.25,;13.8,-27.46,;11.12,-27.48,;21.79,-30.51,;21.79,-32.07,;23.13,-29.75,;24.46,-30.52,;24.46,-32.09,;25.78,-32.86,;25.78,-34.42,;27.12,-35.18,;27.06,-36.72,;25.73,-37.52,;28.41,-37.5,;25.78,-29.76,;25.78,-28.24,;27.12,-30.53,;28.43,-29.72,;28.43,-28.19,;29.78,-27.41,;29.78,-25.88,;31.14,-25.1,;31.19,-23.59,;29.78,-30.5,;29.78,-32.06,;31.13,-29.75,;32.46,-30.52,;32.46,-32.08,;33.78,-32.85,;33.78,-29.76,;35.14,-30.53,;33.78,-28.23,)|
Show InChI InChI=1S/C51H90N20O14/c1-25(2)20-35(47(83)67-33(14-11-19-60-51(56)57)44(80)66-31(12-8-9-17-52)45(81)70-37(23-72)40(53)76)68-48(84)36(21-30-22-58-24-61-30)69-49(85)39(26(3)4)71-46(82)34(15-16-38(74)75)65-42(78)28(6)63-43(79)32(13-10-18-59-50(54)55)64-41(77)27(5)62-29(7)73/h22,24-28,31-37,39,72H,8-21,23,52H2,1-7H3,(H2,53,76)(H,58,61)(H,62,73)(H,63,79)(H,64,77)(H,65,78)(H,66,80)(H,67,83)(H,68,84)(H,69,85)(H,70,81)(H,71,82)(H,74,75)(H4,54,55,59)(H4,56,57,60)/t27-,28-,31-,32-,33-,34-,35-,36-,37-,39-/m0/s1
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3n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay


J Med Chem 53: 5179-85 (2010)


Article DOI: 10.1021/jm100139b
BindingDB Entry DOI: 10.7270/Q2086678
More data for this
Ligand-Target Pair
WD repeat-containing protein 5 (WDR5)


(Homo sapiens (Human))
BDBM50318527
PNG
(Ac-ART-NH2 | CHEMBL1085865)
Show SMILES [#6]-[#6@@H](-[#8])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](-[#6])=O)-[#6](-[#7])=O |r|
Show InChI InChI=1S/C15H29N7O5/c1-7(20-9(3)24)13(26)21-10(5-4-6-19-15(17)18)14(27)22-11(8(2)23)12(16)25/h7-8,10-11,23H,4-6H2,1-3H3,(H2,16,25)(H,20,24)(H,21,26)(H,22,27)(H4,17,18,19)/t7-,8+,10-,11-/m0/s1
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20n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay


J Med Chem 53: 5179-85 (2010)


Article DOI: 10.1021/jm100139b
BindingDB Entry DOI: 10.7270/Q2086678
More data for this
Ligand-Target Pair
WD repeat-containing protein 5 (WDR5)


(Homo sapiens (Human))
BDBM50318542
PNG
(CHEMBL1086451 | H2N-SARAEVHLRKS-NH2)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O |r,wU:31.32,47.48,4.4,73.73,18.19,wD:52.53,8.15,36.44,22.28,62.62,82.82,(25.54,-40.4,;25.54,-41.92,;26.9,-42.71,;24.18,-42.71,;24.18,-44.24,;22.86,-45.02,;21.53,-44.24,;21.53,-42.71,;20.2,-45,;20.2,-46.56,;21.53,-47.33,;22.93,-46.74,;23.96,-47.89,;23.17,-49.22,;21.68,-48.86,;18.88,-44.22,;17.55,-44.99,;17.55,-46.56,;16.19,-44.22,;14.86,-44.98,;13.53,-44.21,;13.53,-42.68,;12.21,-44.97,;12.21,-46.54,;13.53,-47.31,;13.53,-48.87,;12.15,-49.63,;14.85,-49.63,;10.88,-44.19,;9.57,-45.01,;9.57,-46.58,;8.22,-44.23,;8.22,-42.7,;6.86,-44.96,;5.52,-44.2,;5.52,-42.67,;4.2,-44.96,;4.2,-46.53,;5.52,-47.29,;5.52,-48.86,;6.86,-49.61,;6.91,-51.15,;5.5,-51.91,;8.2,-51.86,;2.87,-44.18,;1.58,-45.01,;1.58,-46.58,;.22,-44.22,;.22,-42.7,;-1.12,-44.98,;-2.46,-44.22,;-2.46,-42.69,;-3.79,-44.99,;-5.12,-44.22,;-3.79,-46.55,;-2.52,-47.21,;16.19,-42.69,;17.55,-41.9,;14.87,-41.92,;25.54,-45.02,;25.54,-46.58,;26.86,-44.23,;28.2,-44.99,;28.2,-46.56,;29.52,-47.32,;29.52,-48.89,;30.84,-49.67,;30.85,-51.21,;29.49,-52.01,;32.17,-51.98,;29.52,-44.23,;29.52,-42.7,;30.85,-45,;32.18,-44.23,;32.18,-42.7,;33.53,-41.92,;33.53,-40.39,;34.89,-39.61,;34.88,-38.09,;33.53,-45.01,;33.53,-46.58,;34.87,-44.24,;36.2,-45.01,;36.2,-46.57,;37.53,-47.33,;37.53,-44.24,;38.89,-45.02,;37.53,-42.72,)|
Show InChI InChI=1S/C52H93N21O15/c1-25(2)19-35(48(86)69-33(13-10-18-62-52(58)59)45(83)68-31(11-7-8-16-53)46(84)72-37(23-75)40(55)78)70-49(87)36(20-29-21-60-24-63-29)71-50(88)39(26(3)4)73-47(85)34(14-15-38(76)77)67-42(80)28(6)65-44(82)32(12-9-17-61-51(56)57)66-41(79)27(5)64-43(81)30(54)22-74/h21,24-28,30-37,39,74-75H,7-20,22-23,53-54H2,1-6H3,(H2,55,78)(H,60,63)(H,64,81)(H,65,82)(H,66,79)(H,67,80)(H,68,83)(H,69,86)(H,70,87)(H,71,88)(H,72,84)(H,73,85)(H,76,77)(H4,56,57,61)(H4,58,59,62)/t27-,28-,30-,31-,32-,33-,34-,35-,36-,37-,39-/m0/s1
PDB

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20n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay


J Med Chem 53: 5179-85 (2010)


Article DOI: 10.1021/jm100139b
BindingDB Entry DOI: 10.7270/Q2086678
More data for this
Ligand-Target Pair
WD repeat-containing protein 5 (WDR5)


(Homo sapiens (Human))
BDBM50318544
PNG
(Ac-ARAEVHL-NH2 | CHEMBL1086453)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(C)=O)C(C)C)C(N)=O |r,wU:31.32,47.48,18.19,4.4,wD:22.28,36.44,8.15,(22.77,-9.08,;22.77,-10.61,;24.13,-11.4,;21.42,-11.4,;21.42,-12.92,;20.09,-13.71,;18.76,-12.93,;18.76,-11.41,;17.43,-13.7,;17.43,-15.26,;18.76,-16.02,;20.16,-15.43,;21.18,-16.58,;20.4,-17.91,;18.9,-17.55,;16.11,-12.91,;14.79,-13.71,;14.79,-15.28,;13.43,-12.93,;12.1,-13.69,;10.75,-12.94,;10.75,-11.42,;9.43,-13.71,;9.43,-15.28,;10.75,-16.04,;10.75,-17.6,;9.39,-18.35,;12.08,-18.36,;8.11,-12.91,;6.79,-13.71,;6.79,-15.28,;5.44,-12.93,;5.44,-11.4,;4.1,-13.69,;2.77,-12.92,;2.77,-11.4,;1.45,-13.69,;1.45,-15.25,;2.77,-16.01,;2.77,-17.58,;4.1,-18.35,;4.1,-19.89,;2.71,-20.64,;5.4,-20.61,;.14,-12.88,;-1.17,-13.69,;-1.17,-15.23,;-2.5,-12.92,;-2.5,-11.38,;-3.84,-13.69,;-5.17,-12.91,;-6.51,-13.68,;-5.17,-11.37,;13.43,-11.41,;14.79,-10.62,;12.11,-10.64,;22.77,-13.71,;24.1,-12.94,;22.77,-15.27,)|
Show InChI InChI=1S/C36H61N13O10/c1-17(2)13-25(29(37)53)47-34(58)26(14-22-15-40-16-42-22)48-35(59)28(18(3)4)49-33(57)24(10-11-27(51)52)46-31(55)20(6)44-32(56)23(9-8-12-41-36(38)39)45-30(54)19(5)43-21(7)50/h15-20,23-26,28H,8-14H2,1-7H3,(H2,37,53)(H,40,42)(H,43,50)(H,44,56)(H,45,54)(H,46,55)(H,47,58)(H,48,59)(H,49,57)(H,51,52)(H4,38,39,41)/t19-,20-,23-,24-,25-,26-,28-/m0/s1
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30n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay


J Med Chem 53: 5179-85 (2010)


Article DOI: 10.1021/jm100139b
BindingDB Entry DOI: 10.7270/Q2086678
More data for this
Ligand-Target Pair
WD repeat-containing protein 5 (WDR5)


(Homo sapiens (Human))
BDBM50318547
PNG
(Ac-ARAE-NH2 | CHEMBL1085604)
Show SMILES [#6]-[#6@H](-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#8])=O)-[#6](-[#7])=O |r|
Show InChI InChI=1S/C19H34N8O7/c1-9(24-11(3)28)16(32)27-13(5-4-8-23-19(21)22)18(34)25-10(2)17(33)26-12(15(20)31)6-7-14(29)30/h9-10,12-13H,4-8H2,1-3H3,(H2,20,31)(H,24,28)(H,25,34)(H,26,33)(H,27,32)(H,29,30)(H4,21,22,23)/t9-,10-,12-,13-/m0/s1
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80n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay


J Med Chem 53: 5179-85 (2010)


Article DOI: 10.1021/jm100139b
BindingDB Entry DOI: 10.7270/Q2086678
More data for this
Ligand-Target Pair
WD repeat-containing protein 5 (WDR5)


(Homo sapiens (Human))
BDBM50318545
PNG
(Ac-ARAEVH-NH2 | CHEMBL1086454)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O |r,wU:16.16,32.32,3.3,wD:7.12,21.28,41.40,(13.83,-21.67,;12.48,-22.46,;11.15,-21.7,;12.48,-23.98,;11.14,-24.75,;9.8,-24,;9.8,-22.48,;8.48,-24.77,;8.48,-26.33,;9.8,-27.1,;9.8,-28.66,;8.45,-29.41,;11.12,-29.42,;7.16,-23.97,;5.84,-24.76,;5.84,-26.33,;4.48,-23.98,;4.48,-22.45,;3.15,-24.75,;1.82,-23.98,;1.82,-22.45,;.5,-24.74,;.5,-26.3,;1.82,-27.07,;1.82,-28.64,;3.17,-29.37,;3.17,-30.91,;1.8,-31.65,;4.49,-31.62,;-.81,-23.94,;-2.13,-24.74,;-2.13,-26.28,;-3.46,-23.97,;-3.46,-22.43,;-4.8,-24.74,;-6.13,-23.96,;-7.46,-24.73,;-6.13,-22.42,;13.83,-24.76,;13.83,-26.33,;15.15,-23.97,;16.48,-24.75,;16.48,-26.32,;17.81,-27.08,;19.21,-26.49,;20.23,-27.64,;19.45,-28.97,;17.95,-28.61,;17.81,-23.99,;19.16,-24.78,;17.81,-22.46,)|
Show InChI InChI=1S/C30H50N12O9/c1-14(2)23(29(51)41-21(24(31)46)11-18-12-34-13-36-18)42-28(50)20(8-9-22(44)45)40-26(48)16(4)38-27(49)19(7-6-10-35-30(32)33)39-25(47)15(3)37-17(5)43/h12-16,19-21,23H,6-11H2,1-5H3,(H2,31,46)(H,34,36)(H,37,43)(H,38,49)(H,39,47)(H,40,48)(H,41,51)(H,42,50)(H,44,45)(H4,32,33,35)/t15-,16-,19-,20-,21-,23-/m0/s1
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90n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay


J Med Chem 53: 5179-85 (2010)


Article DOI: 10.1021/jm100139b
BindingDB Entry DOI: 10.7270/Q2086678
More data for this
Ligand-Target Pair
WD repeat-containing protein 5 (WDR5)


(Homo sapiens (Human))
BDBM50318548
PNG
(Ac-ARA-NH2 | CHEMBL1086455)
Show SMILES [#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](-[#6])=O)-[#6](-[#7])=O |r|
Show InChI InChI=1S/C14H27N7O4/c1-7(11(15)23)20-13(25)10(5-4-6-18-14(16)17)21-12(24)8(2)19-9(3)22/h7-8,10H,4-6H2,1-3H3,(H2,15,23)(H,19,22)(H,20,25)(H,21,24)(H4,16,17,18)/t7-,8-,10-/m0/s1
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120n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay


J Med Chem 53: 5179-85 (2010)


Article DOI: 10.1021/jm100139b
BindingDB Entry DOI: 10.7270/Q2086678
More data for this
Ligand-Target Pair
WD repeat-containing protein 5 (WDR5)


(Homo sapiens (Human))
BDBM50318521
PNG
(Ac-ARA-CONHMe | CHEMBL1084621)
Show SMILES [#6]-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](-[#6])=O |r|
Show InChI InChI=1S/C15H29N7O4/c1-8(12(24)18-4)21-14(26)11(6-5-7-19-15(16)17)22-13(25)9(2)20-10(3)23/h8-9,11H,5-7H2,1-4H3,(H,18,24)(H,20,23)(H,21,26)(H,22,25)(H4,16,17,19)/t8-,9-,11-/m0/s1
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150n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay


J Med Chem 53: 5179-85 (2010)


Article DOI: 10.1021/jm100139b
BindingDB Entry DOI: 10.7270/Q2086678
More data for this
Ligand-Target Pair
WD repeat-containing protein 5 (WDR5)


(Homo sapiens (Human))
BDBM50318546
PNG
(Ac-ARAEV-NH2 | CHEMBL1086531)
Show SMILES [#6]-[#6](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](-[#6])=O)-[#6](-[#7])=O |r|
Show InChI InChI=1S/C24H43N9O8/c1-11(2)18(19(25)37)33-23(41)16(8-9-17(35)36)32-21(39)13(4)30-22(40)15(7-6-10-28-24(26)27)31-20(38)12(3)29-14(5)34/h11-13,15-16,18H,6-10H2,1-5H3,(H2,25,37)(H,29,34)(H,30,40)(H,31,38)(H,32,39)(H,33,41)(H,35,36)(H4,26,27,28)/t12-,13-,15-,16-,18-/m0/s1
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160n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay


J Med Chem 53: 5179-85 (2010)


Article DOI: 10.1021/jm100139b
BindingDB Entry DOI: 10.7270/Q2086678
More data for this
Ligand-Target Pair
WD repeat-containing protein 5 (WDR5)


(Homo sapiens (Human))
BDBM50318539
PNG
(Ac-GSARAEVHLRKS-NH2 | CHEMBL1086448)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)CNC(C)=O)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O |r,wU:31.32,47.48,18.19,4.4,80.80,wD:52.55,8.15,36.44,69.69,22.28,89.89,(27.37,4.47,;27.37,2.95,;28.73,2.16,;26.02,2.16,;26.02,.64,;24.71,-.17,;23.37,.6,;23.37,2.12,;22.04,-.16,;22.04,-1.73,;23.37,-2.49,;24.77,-1.9,;25.79,-3.05,;25.01,-4.38,;23.51,-4.02,;20.72,.63,;19.39,-.15,;19.39,-1.72,;18.04,.63,;16.7,-.14,;15.35,.6,;15.35,2.12,;14.04,-.17,;14.04,-1.73,;15.35,-2.5,;15.35,-4.06,;14.01,-4.83,;16.68,-4.82,;12.71,.62,;11.39,-.17,;11.39,-1.74,;10.04,.6,;10.04,2.13,;8.7,-.16,;7.35,.59,;7.35,2.12,;6.03,-.17,;6.03,-1.73,;7.35,-2.5,;7.35,-4.07,;8.7,-4.81,;8.69,-6.35,;7.34,-7.14,;10,-7.07,;4.71,.63,;3.39,-.16,;3.39,-1.73,;2.04,.62,;2.04,2.14,;.68,-.11,;-.67,.62,;-.67,2.15,;-2,-.14,;-2,-1.7,;-.66,-2.46,;-3.29,.69,;-4.58,-.16,;-4.58,-1.7,;-5.93,.62,;-7.26,-.15,;-8.59,.62,;-9.92,-.15,;-8.59,2.16,;18.04,2.15,;19.39,2.94,;16.71,2.92,;27.37,-.15,;27.37,-1.71,;28.7,.63,;30.03,-.15,;30.03,-1.72,;31.35,-2.49,;31.35,-4.05,;32.69,-4.81,;32.66,-6.35,;31.32,-7.15,;34.02,-7.12,;31.35,.61,;31.35,2.14,;32.69,-.15,;34.03,.63,;34.03,2.15,;35.38,2.94,;35.38,4.46,;36.73,5.24,;36.75,6.77,;35.38,-.16,;35.38,-1.72,;36.71,.61,;38.05,-.16,;38.05,-1.72,;39.37,-2.48,;39.37,.6,;40.73,-.17,;39.37,2.13,)|
Show InChI InChI=1S/C56H98N22O17/c1-27(2)20-37(51(92)74-35(14-11-19-65-56(61)62)48(89)73-33(12-8-9-17-57)49(90)77-39(24-79)44(58)85)75-52(93)38(21-32-22-63-26-67-32)76-54(95)43(28(3)4)78-50(91)36(15-16-42(83)84)72-46(87)29(5)68-47(88)34(13-10-18-64-55(59)60)71-45(86)30(6)69-53(94)40(25-80)70-41(82)23-66-31(7)81/h22,26-30,33-40,43,79-80H,8-21,23-25,57H2,1-7H3,(H2,58,85)(H,63,67)(H,66,81)(H,68,88)(H,69,94)(H,70,82)(H,71,86)(H,72,87)(H,73,89)(H,74,92)(H,75,93)(H,76,95)(H,77,90)(H,78,91)(H,83,84)(H4,59,60,64)(H4,61,62,65)/t29-,30-,33-,34-,35-,36-,37-,38-,39-,40-,43-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
160n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay


J Med Chem 53: 5179-85 (2010)


Article DOI: 10.1021/jm100139b
BindingDB Entry DOI: 10.7270/Q2086678
More data for this
Ligand-Target Pair
WD repeat-containing protein 5 (WDR5)


(Homo sapiens (Human))
BDBM50318540
PNG
(Ac-SARAEVHLRKS-NH2 | CHEMBL1086449)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(C)=O)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O |r,wU:31.32,47.48,4.4,76.76,18.19,wD:52.55,8.15,36.44,22.28,65.65,85.85,(23.49,-10.14,;23.49,-11.67,;24.85,-12.45,;22.14,-12.45,;22.14,-13.98,;20.81,-14.77,;19.49,-13.98,;19.49,-12.46,;18.16,-14.75,;18.16,-16.31,;19.49,-17.07,;20.89,-16.48,;21.91,-17.63,;21.13,-18.96,;19.63,-18.6,;16.83,-13.96,;15.5,-14.74,;15.5,-16.31,;14.15,-13.96,;12.81,-14.73,;11.48,-13.96,;11.48,-12.43,;10.16,-14.72,;10.16,-16.29,;11.48,-17.05,;11.48,-18.61,;10.11,-19.38,;12.81,-19.38,;8.84,-13.94,;7.53,-14.75,;7.53,-16.32,;6.17,-13.97,;6.17,-12.45,;4.82,-14.7,;3.47,-13.95,;3.47,-12.42,;2.16,-14.71,;2.16,-16.27,;3.47,-17.03,;3.47,-18.6,;4.82,-19.36,;4.86,-20.9,;3.46,-21.65,;6.16,-21.6,;.83,-13.92,;-.47,-14.75,;-.47,-16.32,;-1.82,-13.96,;-1.82,-12.44,;-3.16,-14.72,;-4.5,-13.96,;-4.5,-12.44,;-5.83,-14.73,;-5.83,-16.29,;-4.56,-16.95,;-7.17,-13.96,;-8.5,-14.73,;-9.83,-13.96,;-8.5,-16.27,;14.15,-12.43,;15.5,-11.65,;12.82,-11.67,;23.49,-14.76,;23.49,-16.33,;24.81,-13.97,;26.15,-14.73,;26.15,-16.3,;27.47,-17.07,;27.47,-18.63,;28.79,-19.41,;28.8,-20.95,;27.45,-21.75,;30.13,-21.73,;27.47,-13.97,;27.47,-12.44,;28.8,-14.74,;30.13,-13.97,;30.13,-12.45,;31.49,-11.66,;31.49,-10.14,;32.84,-9.36,;32.83,-7.84,;31.49,-14.76,;31.49,-16.32,;32.82,-13.99,;34.16,-14.75,;34.16,-16.31,;35.48,-17.08,;35.48,-13.99,;36.84,-14.76,;35.48,-12.46,)|
Show InChI InChI=1S/C54H95N21O16/c1-26(2)20-36(49(88)71-34(14-11-19-63-54(59)60)46(85)70-32(12-8-9-17-55)47(86)74-38(23-76)42(56)81)72-50(89)37(21-31-22-61-25-64-31)73-52(91)41(27(3)4)75-48(87)35(15-16-40(79)80)69-44(83)28(5)65-45(84)33(13-10-18-62-53(57)58)68-43(82)29(6)66-51(90)39(24-77)67-30(7)78/h22,25-29,32-39,41,76-77H,8-21,23-24,55H2,1-7H3,(H2,56,81)(H,61,64)(H,65,84)(H,66,90)(H,67,78)(H,68,82)(H,69,83)(H,70,85)(H,71,88)(H,72,89)(H,73,91)(H,74,86)(H,75,87)(H,79,80)(H4,57,58,62)(H4,59,60,63)/t28-,29-,32-,33-,34-,35-,36-,37-,38-,39-,41-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
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AffyNet 
CHEMBL
PC cid
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UniChem
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200n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay


J Med Chem 53: 5179-85 (2010)


Article DOI: 10.1021/jm100139b
BindingDB Entry DOI: 10.7270/Q2086678
More data for this
Ligand-Target Pair
WD repeat-containing protein 5 (WDR5)


(Homo sapiens (Human))
BDBM50318523
PNG
(Ac-ARA-COOCH3 | CHEMBL1084623)
Show SMILES [#6]-[#8]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](-[#6])=O |r|
Show InChI InChI=1S/C15H28N6O5/c1-8(19-10(3)22)12(23)21-11(6-5-7-18-15(16)17)13(24)20-9(2)14(25)26-4/h8-9,11H,5-7H2,1-4H3,(H,19,22)(H,20,24)(H,21,23)(H4,16,17,18)/t8-,9-,11-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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KEGG
PC cid
PC sid
UniChem
Article
PubMed
1.60E+3n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay


J Med Chem 53: 5179-85 (2010)


Article DOI: 10.1021/jm100139b
BindingDB Entry DOI: 10.7270/Q2086678
More data for this
Ligand-Target Pair
WD repeat-containing protein 5 (WDR5)


(Homo sapiens (Human))
BDBM50318537
PNG
(CHEMBL1086083 | CHO-ARA-NH2)
Show SMILES [#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6]=O)-[#6](-[#7])=O |r|
Show InChI InChI=1S/C13H25N7O4/c1-7(10(14)22)19-12(24)9(4-3-5-17-13(15)16)20-11(23)8(2)18-6-21/h6-9H,3-5H2,1-2H3,(H2,14,22)(H,18,21)(H,19,24)(H,20,23)(H4,15,16,17)/t7-,8-,9-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
3.20E+3n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay


J Med Chem 53: 5179-85 (2010)


Article DOI: 10.1021/jm100139b
BindingDB Entry DOI: 10.7270/Q2086678
More data for this
Ligand-Target Pair
WD repeat-containing protein 5 (WDR5)


(Homo sapiens (Human))
BDBM50318543
PNG
(Ac-RAEVHLRKS-NH2 | CHEMBL1086452)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O |r,wU:31.32,4.4,65.65,18.19,wD:22.28,54.54,36.44,74.74,8.15,(15.73,4.7,;15.73,3.18,;17.09,2.39,;14.37,2.39,;14.37,.87,;13.07,.04,;11.73,.8,;11.73,2.33,;10.41,.04,;10.41,-1.52,;11.73,-2.28,;13.13,-1.69,;14.16,-2.84,;13.38,-4.17,;11.88,-3.82,;9.07,.81,;7.74,.04,;7.74,-1.53,;6.39,.82,;5.06,.03,;3.72,.78,;3.72,2.3,;2.4,.02,;2.4,-1.55,;3.72,-2.32,;3.72,-3.88,;2.37,-4.62,;5.04,-4.64,;1.09,.82,;-.24,.03,;-.24,-1.54,;-1.59,.8,;-1.59,2.33,;-2.93,.06,;-4.29,.79,;-4.29,2.32,;-5.61,.03,;-5.61,-1.53,;-4.29,-2.3,;-4.29,-3.87,;-2.93,-4.6,;-2.96,-6.14,;-4.33,-6.86,;-1.62,-6.86,;-6.93,.82,;-6.95,2.36,;-8.28,3.14,;-5.62,3.13,;6.39,2.34,;7.74,3.13,;5.06,3.11,;15.73,.08,;15.73,-1.48,;17.07,.84,;18.4,.06,;18.4,-1.5,;19.72,-2.27,;19.72,-3.83,;21.06,-4.59,;21,-6.13,;19.68,-6.93,;22.36,-6.91,;19.72,.83,;19.72,2.35,;21.06,.06,;22.37,.87,;22.37,2.4,;23.72,3.18,;23.72,4.71,;25.08,5.49,;25.13,7,;23.72,.09,;23.72,-1.47,;25.07,.84,;26.4,.07,;26.4,-1.49,;27.73,-2.26,;27.73,.83,;29.08,.05,;27.73,2.36,)|
Show InChI InChI=1S/C48H85N19O13/c1-24(2)19-33(44(78)63-31(13-10-18-57-48(53)54)41(75)62-30(11-7-8-16-49)42(76)66-35(22-68)38(50)72)64-45(79)34(20-28-21-55-23-58-28)65-46(80)37(25(3)4)67-43(77)32(14-15-36(70)71)61-39(73)26(5)59-40(74)29(60-27(6)69)12-9-17-56-47(51)52/h21,23-26,29-35,37,68H,7-20,22,49H2,1-6H3,(H2,50,72)(H,55,58)(H,59,74)(H,60,69)(H,61,73)(H,62,75)(H,63,78)(H,64,79)(H,65,80)(H,66,76)(H,67,77)(H,70,71)(H4,51,52,56)(H4,53,54,57)/t26-,29-,30-,31-,32-,33-,34-,35-,37-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
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PubMed
6.30E+3n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay


J Med Chem 53: 5179-85 (2010)


Article DOI: 10.1021/jm100139b
BindingDB Entry DOI: 10.7270/Q2086678
More data for this
Ligand-Target Pair
WD repeat-containing protein 5 (WDR5)


(Homo sapiens (Human))
BDBM50318522
PNG
(Ac-ARA-CONMe2 | CHEMBL1084622)
Show SMILES [#6]-[#6@H](-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7](-[#6])-[#6] |r|
Show InChI InChI=1S/C16H31N7O4/c1-9(20-11(3)24)13(25)22-12(7-6-8-19-16(17)18)14(26)21-10(2)15(27)23(4)5/h9-10,12H,6-8H2,1-5H3,(H,20,24)(H,21,26)(H,22,25)(H4,17,18,19)/t9-,10-,12-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
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KEGG
PC cid
PC sid
UniChem
Article
PubMed
6.50E+3n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay


J Med Chem 53: 5179-85 (2010)


Article DOI: 10.1021/jm100139b
BindingDB Entry DOI: 10.7270/Q2086678
More data for this
Ligand-Target Pair
WD repeat-containing protein 5 (WDR5)


(Homo sapiens (Human))
BDBM50318535
PNG
(CHEMBL1086456 | H2N-ARAEVHLRKS-NH2)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O |r,wU:31.32,47.49,4.4,67.67,18.19,wD:22.28,56.56,36.44,76.76,8.15,(20.76,2.59,;20.76,1.08,;22.11,.3,;19.42,.3,;19.42,-1.22,;18.1,-2.03,;16.76,-1.27,;16.76,.25,;15.45,-2.03,;15.45,-3.58,;16.76,-4.34,;18.16,-3.75,;19.17,-4.89,;18.4,-6.21,;16.9,-5.87,;14.12,-1.26,;12.79,-2.02,;12.79,-3.58,;11.44,-1.25,;10.11,-2.02,;8.76,-1.28,;8.76,.24,;7.45,-2.04,;7.45,-3.6,;8.76,-4.36,;8.76,-5.91,;7.44,-6.63,;10.07,-6.66,;6.14,-1.22,;4.83,-2.02,;4.83,-3.58,;3.48,-1.25,;3.48,.27,;2.14,-2.01,;.77,-1.31,;.77,.21,;-.55,-2.06,;-.55,-3.61,;.77,-4.37,;.77,-5.93,;2.14,-6.63,;2.08,-8.17,;.76,-8.87,;3.41,-8.88,;-1.86,-1.27,;-3.19,-2.04,;-3.19,-3.57,;-4.53,-1.26,;-4.53,.28,;-5.85,-2.03,;11.44,.26,;12.79,1.04,;10.13,1.02,;20.76,-2,;20.76,-3.55,;22.09,-1.22,;23.43,-1.98,;23.43,-3.54,;24.74,-4.3,;24.74,-5.85,;26.07,-6.63,;26.06,-8.17,;24.71,-8.95,;27.36,-8.93,;24.74,-1.23,;24.74,.29,;26.07,-2,;27.4,-1.22,;27.4,.3,;28.74,1.08,;28.74,2.59,;30.09,3.37,;30.12,4.88,;28.74,-2,;28.74,-3.55,;30.08,-1.24,;31.42,-2.01,;31.42,-3.56,;32.73,-4.32,;32.73,-1.26,;34.07,-2.03,;32.73,.26,)|
Show InChI InChI=1S/C49H88N20O13/c1-24(2)19-33(45(80)65-31(13-10-18-59-49(55)56)42(77)64-29(11-7-8-16-50)43(78)68-35(22-70)38(52)73)66-46(81)34(20-28-21-57-23-60-28)67-47(82)37(25(3)4)69-44(79)32(14-15-36(71)72)63-40(75)27(6)61-41(76)30(62-39(74)26(5)51)12-9-17-58-48(53)54/h21,23-27,29-35,37,70H,7-20,22,50-51H2,1-6H3,(H2,52,73)(H,57,60)(H,61,76)(H,62,74)(H,63,75)(H,64,77)(H,65,80)(H,66,81)(H,67,82)(H,68,78)(H,69,79)(H,71,72)(H4,53,54,58)(H4,55,56,59)/t26-,27-,29-,30-,31-,32-,33-,34-,35-,37-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
7.30E+3n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay


J Med Chem 53: 5179-85 (2010)


Article DOI: 10.1021/jm100139b
BindingDB Entry DOI: 10.7270/Q2086678
More data for this
Ligand-Target Pair
WD repeat-containing protein 5 (WDR5)


(Homo sapiens (Human))
BDBM50318529
PNG
(CHEMBL1082285 | H2N-ARTK(Me2)QTARKS-NH2)
Show SMILES [#6]-[#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7](-[#6])-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7])-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C48H92N20O14/c1-24(50)38(74)61-30(15-12-22-59-48(55)56)42(78)67-36(27(4)71)46(82)68(6)33(16-8-10-20-57-5)44(80)64-31(17-18-34(51)72)43(79)66-35(26(3)70)45(81)60-25(2)39(75)62-29(14-11-21-58-47(53)54)40(76)63-28(13-7-9-19-49)41(77)65-32(23-69)37(52)73/h24-33,35-36,57,69-71H,7-23,49-50H2,1-6H3,(H2,51,72)(H2,52,73)(H,60,81)(H,61,74)(H,62,75)(H,63,76)(H,64,80)(H,65,77)(H,66,79)(H,67,78)(H4,53,54,58)(H4,55,56,59)/t24-,25-,26+,27+,28-,29-,30-,31-,32-,33-,35-,36-/m0/s1
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9.00E+3n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay


J Med Chem 53: 5179-85 (2010)


Article DOI: 10.1021/jm100139b
BindingDB Entry DOI: 10.7270/Q2086678
More data for this
Ligand-Target Pair
WD repeat-containing protein 5 (WDR5)


(Homo sapiens (Human))
BDBM50318528
PNG
(CHEMBL1082284 | H2N-ARTK(Me)QTARKS-NH2)
Show SMILES [#6]-[#6@@H](-[#8])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7](-[#6])-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7])-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C47H90N20O14/c1-23(50)37(73)60-29(14-11-21-58-47(55)56)41(77)66-35(26(4)70)45(81)67(5)32(15-7-9-19-49)43(79)63-30(16-17-33(51)71)42(78)65-34(25(3)69)44(80)59-24(2)38(74)61-28(13-10-20-57-46(53)54)39(75)62-27(12-6-8-18-48)40(76)64-31(22-68)36(52)72/h23-32,34-35,68-70H,6-22,48-50H2,1-5H3,(H2,51,71)(H2,52,72)(H,59,80)(H,60,73)(H,61,74)(H,62,75)(H,63,79)(H,64,76)(H,65,78)(H,66,77)(H4,53,54,57)(H4,55,56,58)/t23-,24-,25+,26+,27-,28-,29-,30-,31-,32-,34-,35-/m0/s1
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1.50E+4n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay


J Med Chem 53: 5179-85 (2010)


Article DOI: 10.1021/jm100139b
BindingDB Entry DOI: 10.7270/Q2086678
More data for this
Ligand-Target Pair
WD repeat-containing protein 5 (WDR5)


(Homo sapiens (Human))
BDBM50318524
PNG
(CHEMBL1082281 | H2N-ARTKQTARKS-NH2)
Show SMILES [#6]-[#6@@H](-[#8])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7])-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C46H88N20O14/c1-22(49)36(72)59-29(14-10-20-57-46(54)55)41(77)66-34(25(4)69)44(80)63-27(12-6-8-18-48)38(74)62-30(15-16-32(50)70)42(78)65-33(24(3)68)43(79)58-23(2)37(73)60-28(13-9-19-56-45(52)53)39(75)61-26(11-5-7-17-47)40(76)64-31(21-67)35(51)71/h22-31,33-34,67-69H,5-21,47-49H2,1-4H3,(H2,50,70)(H2,51,71)(H,58,79)(H,59,72)(H,60,73)(H,61,75)(H,62,74)(H,63,80)(H,64,76)(H,65,78)(H,66,77)(H4,52,53,56)(H4,54,55,57)/t22-,23-,24+,25+,26-,27-,28-,29-,30-,31-,33-,34-/m0/s1
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1.51E+4n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay


J Med Chem 53: 5179-85 (2010)


Article DOI: 10.1021/jm100139b
BindingDB Entry DOI: 10.7270/Q2086678
More data for this
Ligand-Target Pair
WD repeat-containing protein 5 (WDR5)


(Homo sapiens (Human))
BDBM50318530
PNG
(CHEMBL1082286 | H2N-ARTK(Me3)QTARKS-NH2)
Show SMILES [#6]-[#6@@H](-[#8])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7](-[#6])-[#6])-[#7](-[#6])-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7])-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C49H94N20O14/c1-25(51)39(75)61-31(16-13-22-59-49(56)57)43(79)67-37(28(4)72)47(83)69(7)34(17-9-11-23-68(5)6)45(81)64-32(18-19-35(52)73)44(80)66-36(27(3)71)46(82)60-26(2)40(76)62-30(15-12-21-58-48(54)55)41(77)63-29(14-8-10-20-50)42(78)65-33(24-70)38(53)74/h25-34,36-37,70-72H,8-24,50-51H2,1-7H3,(H2,52,73)(H2,53,74)(H,60,82)(H,61,75)(H,62,76)(H,63,77)(H,64,81)(H,65,78)(H,66,80)(H,67,79)(H4,54,55,58)(H4,56,57,59)/t25-,26-,27+,28+,29-,30-,31-,32-,33-,34-,36-,37-/m0/s1
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1.56E+4n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay


J Med Chem 53: 5179-85 (2010)


Article DOI: 10.1021/jm100139b
BindingDB Entry DOI: 10.7270/Q2086678
More data for this
Ligand-Target Pair
WD repeat-containing protein 5 (WDR5)


(Homo sapiens (Human))
BDBM50318549
PNG
(Ac-AR-NH2 | CHEMBL1085605)
Show SMILES [#6]-[#6@H](-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C11H22N6O3/c1-6(16-7(2)18)10(20)17-8(9(12)19)4-3-5-15-11(13)14/h6,8H,3-5H2,1-2H3,(H2,12,19)(H,16,18)(H,17,20)(H4,13,14,15)/t6-,8-/m0/s1
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2.70E+4n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay


J Med Chem 53: 5179-85 (2010)


Article DOI: 10.1021/jm100139b
BindingDB Entry DOI: 10.7270/Q2086678
More data for this
Ligand-Target Pair
WD repeat-containing protein 5 (WDR5)


(Homo sapiens (Human))
BDBM50318526
PNG
(CHEMBL1085864 | H2N-ART-NH2)
Show SMILES [#6]-[#6@@H](-[#8])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C13H27N7O4/c1-6(14)11(23)19-8(4-3-5-18-13(16)17)12(24)20-9(7(2)21)10(15)22/h6-9,21H,3-5,14H2,1-2H3,(H2,15,22)(H,19,23)(H,20,24)(H4,16,17,18)/t6-,7+,8-,9-/m0/s1
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2.73E+4n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay


J Med Chem 53: 5179-85 (2010)


Article DOI: 10.1021/jm100139b
BindingDB Entry DOI: 10.7270/Q2086678
More data for this
Ligand-Target Pair
WD repeat-containing protein 5 (WDR5)


(Homo sapiens (Human))
BDBM50318536
PNG
(CHEMBL1085606 | H2N-ARA-NH2)
Show SMILES [#6]-[#6@H](-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C12H25N7O3/c1-6(13)10(21)19-8(4-3-5-17-12(15)16)11(22)18-7(2)9(14)20/h6-8H,3-5,13H2,1-2H3,(H2,14,20)(H,18,22)(H,19,21)(H4,15,16,17)/t6-,7-,8-/m0/s1
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>5.00E+4n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay


J Med Chem 53: 5179-85 (2010)


Article DOI: 10.1021/jm100139b
BindingDB Entry DOI: 10.7270/Q2086678
More data for this
Ligand-Target Pair
WD repeat-containing protein 5 (WDR5)


(Homo sapiens (Human))
BDBM50318538
PNG
(Ac-AR-(N-Me)A-NH2 | CHEMBL1084620)
Show SMILES [#6]-[#6@H](-[#7]-[#6](-[#6])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7](-[#6])-[#6@@H](-[#6])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C15H29N7O4/c1-8(20-10(3)23)13(25)21-11(6-5-7-19-15(17)18)14(26)22(4)9(2)12(16)24/h8-9,11H,5-7H2,1-4H3,(H2,16,24)(H,20,23)(H,21,25)(H4,17,18,19)/t8-,9-,11-/m0/s1
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>5.00E+4n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay


J Med Chem 53: 5179-85 (2010)


Article DOI: 10.1021/jm100139b
BindingDB Entry DOI: 10.7270/Q2086678
More data for this
Ligand-Target Pair
WD repeat-containing protein 5 (WDR5)


(Homo sapiens (Human))
BDBM50318534
PNG
((7S,24S,27S,30S,33S,36S,39S,42S)-36-((1H-imidazol-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)NCCCCCC(=O)NCCCCCC(=O)N[C@@H](CCCCNC(=O)c1c(cccc1-c1c2ccc(O)cc2oc2cc(=O)ccc12)C(O)=O)C(N)=O |r,wU:61.61,81.81,8.15,35.43,22.28,103.103,wD:52.54,46.47,31.32,72.72,18.19,4.4,(35.79,-14.77,;35.8,-13.23,;37.14,-12.47,;34.48,-12.45,;34.49,-10.91,;33.18,-10.12,;31.83,-10.87,;31.82,-12.41,;30.5,-10.09,;30.52,-8.55,;31.87,-7.79,;33.23,-8.43,;34.3,-7.3,;33.54,-5.95,;32.03,-6.26,;29.16,-10.85,;27.82,-10.08,;27.84,-8.54,;26.47,-10.84,;25.16,-10.03,;23.82,-10.79,;23.8,-12.33,;22.5,-10.02,;22.52,-8.48,;23.84,-7.71,;23.87,-6.17,;22.57,-5.38,;25.2,-5.41,;21.16,-10.77,;19.83,-10,;19.84,-8.46,;18.49,-10.76,;17.15,-9.98,;15.81,-10.74,;15.8,-12.28,;14.5,-9.95,;14.51,-8.41,;15.85,-7.66,;15.86,-6.12,;17.19,-5.35,;17.2,-3.81,;15.89,-3,;18.56,-3.03,;13.14,-10.68,;11.8,-9.92,;11.82,-8.38,;10.46,-10.68,;10.44,-12.22,;9.13,-9.89,;7.79,-10.64,;6.46,-9.85,;7.76,-12.18,;18.47,-12.3,;17.13,-13.06,;19.8,-13.08,;26.46,-12.38,;27.8,-13.16,;25.11,-13.14,;35.83,-10.15,;35.85,-8.61,;37.17,-10.9,;38.51,-10.15,;38.53,-8.61,;39.86,-7.84,;39.89,-6.3,;41.22,-5.54,;41.23,-4,;39.93,-3.21,;42.6,-3.24,;39.84,-10.92,;39.83,-12.46,;41.18,-10.17,;42.5,-10.97,;42.49,-12.51,;43.82,-13.28,;43.8,-14.82,;45.12,-15.6,;45.13,-17.13,;43.84,-10.2,;43.85,-8.66,;45.18,-10.97,;46.53,-10.22,;46.53,-8.68,;47.89,-7.92,;47.84,-11.01,;47.83,-12.55,;49.18,-10.24,;50.51,-11.03,;51.85,-10.27,;53.18,-11.06,;54.52,-10.3,;55.84,-11.08,;57.19,-10.32,;57.21,-8.78,;58.53,-11.09,;59.88,-10.34,;61.21,-11.14,;62.55,-10.38,;63.87,-11.16,;65.21,-10.41,;66.55,-11.18,;66.55,-12.73,;67.88,-10.4,;67.88,-8.86,;66.57,-8.1,;66.57,-6.54,;65.26,-5.78,;65.26,-4.22,;63.92,-3.46,;63.91,-1.92,;65.27,-1.13,;62.59,-1.15,;61.25,-1.88,;59.93,-1.1,;59.96,.44,;61.3,1.21,;62.62,.4,;64.17,1.67,;63.67,3.12,;62.15,3.41,;61.65,4.86,;62.66,6.02,;62.15,7.46,;64.17,5.73,;64.67,4.29,;66.19,3.99,;66.7,2.54,;68.18,2.27,;68.7,.83,;70.22,.55,;67.69,-.34,;66.18,-.07,;65.69,1.39,;61.25,-3.42,;59.92,-4.21,;62.58,-4.19,;69.24,-8.08,;69.24,-6.58,;70.59,-8.86,)|
Show InChI InChI=1S/C91H136N24O24/c1-48(2)41-65(111-85(133)66(42-53-45-98-47-104-53)112-87(135)75(49(3)4)114-83(131)64(33-34-72(123)124)110-88(136)76(51(6)117)115-82(130)63(26-20-40-103-91(96)97)107-78(126)50(5)105-52(7)118)84(132)109-62(25-19-39-102-90(94)95)80(128)108-61(24-12-14-35-92)81(129)113-67(46-116)79(127)100-37-16-8-10-27-70(121)99-36-15-9-11-28-71(122)106-60(77(93)125)23-13-17-38-101-86(134)74-58(21-18-22-59(74)89(137)138)73-56-31-29-54(119)43-68(56)139-69-44-55(120)30-32-57(69)73/h18,21-22,29-32,43-45,47-51,60-67,75-76,116-117,119H,8-17,19-20,23-28,33-42,46,92H2,1-7H3,(H2,93,125)(H,98,104)(H,99,121)(H,100,127)(H,101,134)(H,105,118)(H,106,122)(H,107,126)(H,108,128)(H,109,132)(H,110,136)(H,111,133)(H,112,135)(H,113,129)(H,114,131)(H,115,130)(H,123,124)(H,137,138)(H4,94,95,102)(H4,96,97,103)/t50-,51+,60-,61-,62-,63-,64-,65-,66-,67-,75-,76-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to WDR5 expressed in pLysS cells after 24 hrs by optimized fluorescent polarization based saturation binding assay


J Med Chem 53: 5179-85 (2010)


Article DOI: 10.1021/jm100139b
BindingDB Entry DOI: 10.7270/Q2086678
More data for this
Ligand-Target Pair
WD repeat-containing protein 5 (WDR5)


(Homo sapiens (Human))
BDBM50318525
PNG
(Ac-ARTKQTARKS-NH2 | CHEMBL1082282)
Show SMILES [#6]-[#6@@H](-[#8])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](-[#6])=O)-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C48H90N20O15/c1-23(59-27(5)72)38(75)62-31(15-11-21-58-48(55)56)43(80)68-36(26(4)71)46(83)65-29(13-7-9-19-50)40(77)64-32(16-17-34(51)73)44(81)67-35(25(3)70)45(82)60-24(2)39(76)61-30(14-10-20-57-47(53)54)41(78)63-28(12-6-8-18-49)42(79)66-33(22-69)37(52)74/h23-26,28-33,35-36,69-71H,6-22,49-50H2,1-5H3,(H2,51,73)(H2,52,74)(H,59,72)(H,60,82)(H,61,76)(H,62,75)(H,63,78)(H,64,77)(H,65,83)(H,66,79)(H,67,81)(H,68,80)(H4,53,54,57)(H4,55,56,58)/t23-,24-,25+,26+,28-,29-,30-,31-,32-,33-,35-,36-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay


J Med Chem 53: 5179-85 (2010)


Article DOI: 10.1021/jm100139b
BindingDB Entry DOI: 10.7270/Q2086678
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 2


(Homo sapiens (Human))
BDBM50190017
PNG
((4R,5R)-4-(2-fluorophenyl)-5-((S)-hydroxy(5-phenyl...)
Show SMILES CN1[C@@H]([C@H](O)c2ccc(s2)-c2ccccc2)[C@H](CC1=O)c1ccccc1F
Show InChI InChI=1S/C22H20FNO2S/c1-24-20(25)13-16(15-9-5-6-10-17(15)23)21(24)22(26)19-12-11-18(27-19)14-7-3-2-4-8-14/h2-12,16,21-22,26H,13H2,1H3/t16-,21-,22-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 17beta-HSD2


Bioorg Med Chem Lett 16: 4965-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.041
BindingDB Entry DOI: 10.7270/Q2GB24V1
More data for this
Ligand-Target Pair
WD repeat-containing protein 5 (WDR5)


(Homo sapiens (Human))
BDBM50318533
PNG
((7S,24S,27S,30S,33S,36S,39S,42S)-36-((1H-imidazol-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(C)=O)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)NCCCCCC(=O)NCCCCCC(=O)N[C@@H](CCCCNC(=O)c1c(cccc1-c1c2ccc(O)cc2oc2cc(=O)ccc12)C(O)=O)C(N)=O |r,wU:22.28,59.59,79.79,8.15,36.44,101.101,wD:47.48,70.70,18.19,4.4,31.32,(6.94,-17.38,;6.96,-15.84,;8.3,-15.08,;5.64,-15.06,;5.65,-13.52,;4.33,-12.73,;2.99,-13.48,;2.97,-15.02,;1.65,-12.7,;1.67,-11.16,;3.02,-10.4,;4.38,-11.03,;5.45,-9.9,;4.69,-8.56,;3.18,-8.87,;.31,-13.46,;-1.02,-12.69,;-1.01,-11.15,;-2.38,-13.45,;-3.69,-12.64,;-5.03,-13.4,;-5.05,-14.94,;-6.35,-12.62,;-6.33,-11.08,;-5.01,-10.32,;-4.99,-8.78,;-6.27,-7.98,;-3.65,-8.02,;-7.69,-13.38,;-9.03,-12.62,;-9.01,-11.08,;-10.37,-13.38,;-10.38,-14.92,;-11.69,-12.58,;-13.03,-13.34,;-13.05,-14.88,;-14.35,-12.56,;-14.33,-11.02,;-13,-10.26,;-12.98,-8.72,;-11.65,-7.96,;-11.66,-6.42,;-12.95,-5.63,;-10.28,-5.66,;-15.69,-13.3,;-17.02,-12.53,;-17.01,-10.99,;-18.37,-13.29,;-18.38,-14.83,;-19.68,-12.49,;-21.02,-13.23,;-22.34,-12.43,;-21.06,-14.77,;-2.39,-14.99,;-1.05,-15.77,;-3.74,-15.74,;6.98,-12.76,;7,-11.22,;8.32,-13.52,;9.67,-12.77,;9.68,-11.23,;11.01,-10.47,;11.03,-8.93,;12.37,-8.17,;12.38,-6.63,;11.08,-5.83,;13.74,-5.86,;11,-13.54,;10.97,-15.08,;12.34,-12.79,;13.66,-13.58,;13.65,-15.12,;14.98,-15.9,;14.96,-17.44,;16.28,-18.22,;16.28,-19.76,;15,-12.82,;15.01,-11.28,;16.34,-13.59,;17.68,-12.84,;17.69,-11.3,;19.05,-10.53,;19,-13.62,;18.99,-15.16,;20.34,-12.86,;21.67,-13.64,;23.01,-12.89,;24.33,-13.68,;25.67,-12.92,;27,-13.7,;28.34,-12.94,;28.36,-11.4,;29.67,-13.72,;31.01,-12.97,;32.34,-13.76,;33.68,-13,;35,-13.78,;36.34,-13.03,;37.68,-13.8,;37.68,-15.35,;39.01,-13.03,;39.01,-11.49,;37.7,-10.72,;37.7,-9.16,;36.39,-8.4,;36.39,-6.84,;35.05,-6.07,;35.04,-4.53,;36.39,-3.75,;33.72,-3.78,;32.38,-4.5,;31.05,-3.72,;31.08,-2.17,;32.42,-1.41,;33.74,-2.22,;35.29,-.96,;34.79,.49,;33.28,.79,;32.78,2.24,;33.78,3.39,;33.29,4.85,;35.29,3.11,;35.8,1.67,;37.32,1.37,;37.82,-.08,;39.31,-.35,;39.83,-1.79,;41.34,-2.07,;38.82,-2.96,;37.31,-2.69,;36.82,-1.24,;32.38,-6.04,;31.05,-6.83,;33.7,-6.81,;40.37,-10.71,;40.38,-9.2,;41.72,-11.49,)|
Show InChI InChI=1S/C90H134N24O23/c1-48(2)41-65(111-85(132)66(42-53-45-97-47-103-53)112-87(134)75(49(3)4)114-83(130)64(33-34-72(121)122)108-78(125)51(6)105-80(127)62(25-19-39-101-89(93)94)107-77(124)50(5)104-52(7)116)84(131)110-63(26-20-40-102-90(95)96)81(128)109-61(24-12-14-35-91)82(129)113-67(46-115)79(126)99-37-16-8-10-27-70(119)98-36-15-9-11-28-71(120)106-60(76(92)123)23-13-17-38-100-86(133)74-58(21-18-22-59(74)88(135)136)73-56-31-29-54(117)43-68(56)137-69-44-55(118)30-32-57(69)73/h18,21-22,29-32,43-45,47-51,60-67,75,115,117H,8-17,19-20,23-28,33-42,46,91H2,1-7H3,(H2,92,123)(H,97,103)(H,98,119)(H,99,126)(H,100,133)(H,104,116)(H,105,127)(H,106,120)(H,107,124)(H,108,125)(H,109,128)(H,110,131)(H,111,132)(H,112,134)(H,113,129)(H,114,130)(H,121,122)(H,135,136)(H4,93,94,101)(H4,95,96,102)/t50-,51-,60-,61-,62-,63-,64-,65-,66-,67-,75-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to WDR5 expressed in pLysS cells after 24 hrs by optimized fluorescent polarization based saturation binding assay


J Med Chem 53: 5179-85 (2010)


Article DOI: 10.1021/jm100139b
BindingDB Entry DOI: 10.7270/Q2086678
More data for this
Ligand-Target Pair
WD repeat-containing protein 5 (WDR5)


(Homo sapiens (Human))
BDBM50318541
PNG
(Ac-ARAEVHLRKS-NH2 | CHEMBL1086450)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(C)=O)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O |r,wU:31.32,47.48,4.4,70.70,18.19,wD:22.28,59.59,36.44,79.79,8.15,(21.79,-25.89,;21.79,-27.41,;23.15,-28.2,;20.43,-28.2,;20.43,-29.72,;19.13,-30.55,;17.79,-29.79,;17.79,-28.26,;16.47,-30.55,;16.47,-32.11,;17.79,-32.87,;19.19,-32.28,;20.22,-33.43,;19.44,-34.76,;17.94,-34.41,;15.13,-29.78,;13.8,-30.55,;13.8,-32.12,;12.45,-29.77,;11.12,-30.56,;9.78,-29.81,;9.78,-28.28,;8.46,-30.57,;8.46,-32.14,;9.78,-32.91,;9.78,-34.47,;8.43,-35.21,;11.1,-35.23,;7.14,-29.77,;5.82,-30.56,;5.82,-32.13,;4.47,-29.78,;4.47,-28.26,;3.12,-30.53,;1.77,-29.8,;1.77,-28.27,;.45,-30.56,;.45,-32.12,;1.77,-32.89,;1.77,-34.46,;3.12,-35.19,;3.1,-36.73,;1.73,-37.45,;4.43,-37.46,;-.87,-29.77,;-2.2,-30.53,;-2.2,-32.1,;-3.55,-29.75,;-3.55,-28.23,;-4.88,-30.52,;-6.21,-29.75,;-7.54,-30.52,;-6.21,-28.21,;12.45,-28.25,;13.8,-27.46,;11.12,-27.48,;21.79,-30.51,;21.79,-32.07,;23.13,-29.75,;24.46,-30.52,;24.46,-32.09,;25.78,-32.86,;25.78,-34.42,;27.12,-35.18,;27.06,-36.72,;25.73,-37.52,;28.41,-37.5,;25.78,-29.76,;25.78,-28.24,;27.12,-30.53,;28.43,-29.72,;28.43,-28.19,;29.78,-27.41,;29.78,-25.88,;31.14,-25.1,;31.19,-23.59,;29.78,-30.5,;29.78,-32.06,;31.13,-29.75,;32.46,-30.52,;32.46,-32.08,;33.78,-32.85,;33.78,-29.76,;35.14,-30.53,;33.78,-28.23,)|
Show InChI InChI=1S/C51H90N20O14/c1-25(2)20-35(47(83)67-33(14-11-19-60-51(56)57)44(80)66-31(12-8-9-17-52)45(81)70-37(23-72)40(53)76)68-48(84)36(21-30-22-58-24-61-30)69-49(85)39(26(3)4)71-46(82)34(15-16-38(74)75)65-42(78)28(6)63-43(79)32(13-10-18-59-50(54)55)64-41(77)27(5)62-29(7)73/h22,24-28,31-37,39,72H,8-21,23,52H2,1-7H3,(H2,53,76)(H,58,61)(H,62,73)(H,63,79)(H,64,77)(H,65,78)(H,66,80)(H,67,83)(H,68,84)(H,69,85)(H,70,81)(H,71,82)(H,74,75)(H4,54,55,59)(H4,56,57,60)/t27-,28-,31-,32-,33-,34-,35-,36-,37-,39-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay


J Med Chem 53: 5179-85 (2010)


Article DOI: 10.1021/jm100139b
BindingDB Entry DOI: 10.7270/Q2086678
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50200411
PNG
((S)-2-(5-(3-((2-(4-ethylphenyl)-5-methylpyrimidin-...)
Show SMILES CCc1ccc(cc1)-c1ncc(C)c(n1)N(C)CCCOc1ccc2[C@H](CC(O)=O)CCc2c1
Show InChI InChI=1S/C28H33N3O3/c1-4-20-6-8-21(9-7-20)27-29-18-19(2)28(30-27)31(3)14-5-15-34-24-12-13-25-22(16-24)10-11-23(25)17-26(32)33/h6-9,12-13,16,18,23H,4-5,10-11,14-15,17H2,1-3H3,(H,32,33)/t23-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Bayer Pharmaceuticals Corporation

Curated by ChEMBL


Assay Description
Activity at human PPARdelta expressed in CV1 cells by GAL4 transactivation assay


Bioorg Med Chem Lett 17: 1056-61 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.025
BindingDB Entry DOI: 10.7270/Q2CF9PR2
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 2


(Homo sapiens (Human))
BDBM50190010
PNG
((4R,5R)-4-(2-fluorophenyl)-5-((S)-hydroxy(5-(pyrid...)
Show SMILES CN1[C@@H]([C@H](O)c2ccc(s2)-c2cccnc2)[C@H](CC1=O)c1ccccc1F
Show InChI InChI=1S/C21H19FN2O2S/c1-24-19(25)11-15(14-6-2-3-7-16(14)22)20(24)21(26)18-9-8-17(27-18)13-5-4-10-23-12-13/h2-10,12,15,20-21,26H,11H2,1H3/t15-,20-,21-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 17beta-HSD2


Bioorg Med Chem Lett 16: 4965-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.041
BindingDB Entry DOI: 10.7270/Q2GB24V1
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 2


(Homo sapiens (Human))
BDBM50190010
PNG
((4R,5R)-4-(2-fluorophenyl)-5-((S)-hydroxy(5-(pyrid...)
Show SMILES CN1[C@@H]([C@H](O)c2ccc(s2)-c2cccnc2)[C@H](CC1=O)c1ccccc1F
Show InChI InChI=1S/C21H19FN2O2S/c1-24-19(25)11-15(14-6-2-3-7-16(14)22)20(24)21(26)18-9-8-17(27-18)13-5-4-10-23-12-13/h2-10,12,15,20-21,26H,11H2,1H3/t15-,20-,21-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibition of estradiol to estrone conversion in MG63 cells


Bioorg Med Chem Lett 16: 4965-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.041
BindingDB Entry DOI: 10.7270/Q2GB24V1
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 2


(Homo sapiens (Human))
BDBM50190020
PNG
(4-(5-((S)-hydroxy((2R,3R)-1-methyl-5-oxo-3-phenylp...)
Show SMILES CN1[C@@H]([C@H](O)c2ccc(s2)-c2ccc(cc2)C#N)[C@H](CC1=O)c1ccccc1
Show InChI InChI=1S/C23H20N2O2S/c1-25-21(26)13-18(16-5-3-2-4-6-16)22(25)23(27)20-12-11-19(28-20)17-9-7-15(14-24)8-10-17/h2-12,18,22-23,27H,13H2,1H3/t18-,22-,23-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 17beta-HSD2


Bioorg Med Chem Lett 16: 4965-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.041
BindingDB Entry DOI: 10.7270/Q2GB24V1
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 2


(Homo sapiens (Human))
BDBM50190030
PNG
((4R,5R)-5-((S)-hydroxy(5-(phenylsulfonyl)thiophen-...)
Show SMILES COc1ccccc1[C@H]1CC(=O)N(C)[C@H]1[C@H](O)c1ccc(s1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C23H23NO5S2/c1-24-20(25)14-17(16-10-6-7-11-18(16)29-2)22(24)23(26)19-12-13-21(30-19)31(27,28)15-8-4-3-5-9-15/h3-13,17,22-23,26H,14H2,1-2H3/t17-,22-,23-/m1/s1
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n/an/a 40n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 17beta-HSD2


Bioorg Med Chem Lett 16: 4965-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.041
BindingDB Entry DOI: 10.7270/Q2GB24V1
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50200403
PNG
((S)-2-(5-(3-((2-(4-isopropylphenyl)-5-methylpyrimi...)
Show SMILES CC(C)c1ccc(cc1)-c1ncc(C)c(n1)N(C)CCCOc1ccc2[C@H](CC(O)=O)CCc2c1
Show InChI InChI=1S/C29H35N3O3/c1-19(2)21-6-8-22(9-7-21)28-30-18-20(3)29(31-28)32(4)14-5-15-35-25-12-13-26-23(16-25)10-11-24(26)17-27(33)34/h6-9,12-13,16,18-19,24H,5,10-11,14-15,17H2,1-4H3,(H,33,34)/t24-/m0/s1
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n/an/a 49n/an/an/an/an/an/a



Bayer Pharmaceuticals Corporation

Curated by ChEMBL


Assay Description
Activity at human PPARdelta expressed in CV1 cells by GAL4 transactivation assay


Bioorg Med Chem Lett 17: 1056-61 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.025
BindingDB Entry DOI: 10.7270/Q2CF9PR2
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 2


(Homo sapiens (Human))
BDBM50190011
PNG
((4R,5R)-5-((S)-hydroxy(5-(pyridin-3-yl)thiophen-2-...)
Show SMILES CN1[C@@H]([C@H](O)c2ccc(s2)-c2cccnc2)[C@H](CC1=O)c1ccccc1
Show InChI InChI=1S/C21H20N2O2S/c1-23-19(24)12-16(14-6-3-2-4-7-14)20(23)21(25)18-10-9-17(26-18)15-8-5-11-22-13-15/h2-11,13,16,20-21,25H,12H2,1H3/t16-,20-,21-/m1/s1
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n/an/a 50n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 17beta-HSD2


Bioorg Med Chem Lett 16: 4965-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.041
BindingDB Entry DOI: 10.7270/Q2GB24V1
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50200402
PNG
(2-((S)-5-(3-(5-(5-acetyl-4-methylthiazol-2-yl)pyri...)
Show SMILES CC(=O)c1sc(nc1C)-c1ccc(OCCCOc2ccc3[C@H](CC(O)=O)CCc3c2)nc1
Show InChI InChI=1S/C25H26N2O5S/c1-15-24(16(2)28)33-25(27-15)19-6-9-22(26-14-19)32-11-3-10-31-20-7-8-21-17(12-20)4-5-18(21)13-23(29)30/h6-9,12,14,18H,3-5,10-11,13H2,1-2H3,(H,29,30)/t18-/m0/s1
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n/an/a 56n/an/an/an/an/an/a



Bayer Pharmaceuticals Corporation

Curated by ChEMBL


Assay Description
Activity at human PPARdelta expressed in CV1 cells by GAL4 transactivation assay


Bioorg Med Chem Lett 17: 1056-61 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.025
BindingDB Entry DOI: 10.7270/Q2CF9PR2
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 2


(Homo sapiens (Human))
BDBM50190015
PNG
((4R,5R)-4-(2-fluorophenyl)-5-((S)-(5-(4-fluorophen...)
Show SMILES CN1[C@@H]([C@H](O)c2ccc(s2)S(=O)(=O)c2ccccc2)[C@H](CC1=O)c1ccccc1F
Show InChI InChI=1S/C22H20FNO4S2/c1-24-19(25)13-16(15-9-5-6-10-17(15)23)21(24)22(26)18-11-12-20(29-18)30(27,28)14-7-3-2-4-8-14/h2-12,16,21-22,26H,13H2,1H3/t16-,21-,22-/m1/s1
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n/an/a 60n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 17beta-HSD2


Bioorg Med Chem Lett 16: 4965-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.041
BindingDB Entry DOI: 10.7270/Q2GB24V1
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 2


(Homo sapiens (Human))
BDBM50190008
PNG
((4R,5R)-5-((S)-hydroxy(5-(phenylsulfonyl)thiophen-...)
Show SMILES CN1[C@@H]([C@H](O)c2ccc(s2)S(=O)(=O)c2ccccc2)[C@H](CC1=O)c1ccccc1
Show InChI InChI=1S/C22H21NO4S2/c1-23-19(24)14-17(15-8-4-2-5-9-15)21(23)22(25)18-12-13-20(28-18)29(26,27)16-10-6-3-7-11-16/h2-13,17,21-22,25H,14H2,1H3/t17-,21-,22-/m1/s1
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n/an/a 60n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 17beta-HSD2


Bioorg Med Chem Lett 16: 4965-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.041
BindingDB Entry DOI: 10.7270/Q2GB24V1
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 2


(Homo sapiens (Human))
BDBM50190004
PNG
((4R,5R)-4-(2-fluorophenyl)-5-((S)-(5-(4-fluorophen...)
Show SMILES CN1[C@@H]([C@H](O)c2ccc(s2)-c2ccc(F)cc2)[C@H](CC1=O)c1ccccc1F
Show InChI InChI=1S/C22H19F2NO2S/c1-25-20(26)12-16(15-4-2-3-5-17(15)24)21(25)22(27)19-11-10-18(28-19)13-6-8-14(23)9-7-13/h2-11,16,21-22,27H,12H2,1H3/t16-,21-,22-/m1/s1
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n/an/a 60n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 17beta-HSD2


Bioorg Med Chem Lett 16: 4965-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.041
BindingDB Entry DOI: 10.7270/Q2GB24V1
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 2


(Homo sapiens (Human))
BDBM50190004
PNG
((4R,5R)-4-(2-fluorophenyl)-5-((S)-(5-(4-fluorophen...)
Show SMILES CN1[C@@H]([C@H](O)c2ccc(s2)-c2ccc(F)cc2)[C@H](CC1=O)c1ccccc1F
Show InChI InChI=1S/C22H19F2NO2S/c1-25-20(26)12-16(15-4-2-3-5-17(15)24)21(25)22(27)19-11-10-18(28-19)13-6-8-14(23)9-7-13/h2-11,16,21-22,27H,12H2,1H3/t16-,21-,22-/m1/s1
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n/an/a 60n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibition of estradiol to estrone conversion in MG63 cells


Bioorg Med Chem Lett 16: 4965-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.041
BindingDB Entry DOI: 10.7270/Q2GB24V1
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 2


(Homo sapiens (Human))
BDBM50190031
PNG
((4R,5R)-5-((S)-hydroxy(5-(morpholinosulfonyl)thiop...)
Show SMILES CN1[C@@H]([C@H](O)c2ccc(s2)S(=O)(=O)N2CCOCC2)[C@H](CC1=O)c1ccccc1
Show InChI InChI=1S/C20H24N2O5S2/c1-21-17(23)13-15(14-5-3-2-4-6-14)19(21)20(24)16-7-8-18(28-16)29(25,26)22-9-11-27-12-10-22/h2-8,15,19-20,24H,9-13H2,1H3/t15-,19-,20-/m1/s1
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n/an/a 70n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 17beta-HSD2


Bioorg Med Chem Lett 16: 4965-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.041
BindingDB Entry DOI: 10.7270/Q2GB24V1
More data for this
Ligand-Target Pair
WD repeat-containing protein 5 (WDR5)


(Homo sapiens (Human))
BDBM50318542
PNG
(CHEMBL1086451 | H2N-SARAEVHLRKS-NH2)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O |r,wU:31.32,47.48,4.4,73.73,18.19,wD:52.53,8.15,36.44,22.28,62.62,82.82,(25.54,-40.4,;25.54,-41.92,;26.9,-42.71,;24.18,-42.71,;24.18,-44.24,;22.86,-45.02,;21.53,-44.24,;21.53,-42.71,;20.2,-45,;20.2,-46.56,;21.53,-47.33,;22.93,-46.74,;23.96,-47.89,;23.17,-49.22,;21.68,-48.86,;18.88,-44.22,;17.55,-44.99,;17.55,-46.56,;16.19,-44.22,;14.86,-44.98,;13.53,-44.21,;13.53,-42.68,;12.21,-44.97,;12.21,-46.54,;13.53,-47.31,;13.53,-48.87,;12.15,-49.63,;14.85,-49.63,;10.88,-44.19,;9.57,-45.01,;9.57,-46.58,;8.22,-44.23,;8.22,-42.7,;6.86,-44.96,;5.52,-44.2,;5.52,-42.67,;4.2,-44.96,;4.2,-46.53,;5.52,-47.29,;5.52,-48.86,;6.86,-49.61,;6.91,-51.15,;5.5,-51.91,;8.2,-51.86,;2.87,-44.18,;1.58,-45.01,;1.58,-46.58,;.22,-44.22,;.22,-42.7,;-1.12,-44.98,;-2.46,-44.22,;-2.46,-42.69,;-3.79,-44.99,;-5.12,-44.22,;-3.79,-46.55,;-2.52,-47.21,;16.19,-42.69,;17.55,-41.9,;14.87,-41.92,;25.54,-45.02,;25.54,-46.58,;26.86,-44.23,;28.2,-44.99,;28.2,-46.56,;29.52,-47.32,;29.52,-48.89,;30.84,-49.67,;30.85,-51.21,;29.49,-52.01,;32.17,-51.98,;29.52,-44.23,;29.52,-42.7,;30.85,-45,;32.18,-44.23,;32.18,-42.7,;33.53,-41.92,;33.53,-40.39,;34.89,-39.61,;34.88,-38.09,;33.53,-45.01,;33.53,-46.58,;34.87,-44.24,;36.2,-45.01,;36.2,-46.57,;37.53,-47.33,;37.53,-44.24,;38.89,-45.02,;37.53,-42.72,)|
Show InChI InChI=1S/C52H93N21O15/c1-25(2)19-35(48(86)69-33(13-10-18-62-52(58)59)45(83)68-31(11-7-8-16-53)46(84)72-37(23-75)40(55)78)70-49(87)36(20-29-21-60-24-63-29)71-50(88)39(26(3)4)73-47(85)34(14-15-38(76)77)67-42(80)28(6)65-44(82)32(12-9-17-61-51(56)57)66-41(79)27(5)64-43(81)30(54)22-74/h21,24-28,30-37,39,74-75H,7-20,22-23,53-54H2,1-6H3,(H2,55,78)(H,60,63)(H,64,81)(H,65,82)(H,66,79)(H,67,80)(H,68,83)(H,69,86)(H,70,87)(H,71,88)(H,72,84)(H,73,85)(H,76,77)(H4,56,57,61)(H4,58,59,62)/t27-,28-,30-,31-,32-,33-,34-,35-,36-,37-,39-/m0/s1
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n/an/a 80n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay


J Med Chem 53: 5179-85 (2010)


Article DOI: 10.1021/jm100139b
BindingDB Entry DOI: 10.7270/Q2086678
More data for this
Ligand-Target Pair
WD repeat-containing protein 5 (WDR5)


(Homo sapiens (Human))
BDBM50318527
PNG
(Ac-ART-NH2 | CHEMBL1085865)
Show SMILES [#6]-[#6@@H](-[#8])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](-[#6])=O)-[#6](-[#7])=O |r|
Show InChI InChI=1S/C15H29N7O5/c1-7(20-9(3)24)13(26)21-10(5-4-6-19-15(17)18)14(27)22-11(8(2)23)12(16)25/h7-8,10-11,23H,4-6H2,1-3H3,(H2,16,25)(H,20,24)(H,21,26)(H,22,27)(H4,17,18,19)/t7-,8+,10-,11-/m0/s1
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n/an/a 80n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to WDR5 expressed in pLysS cells by optimized fluorescent polarization based competitive binding assay


J Med Chem 53: 5179-85 (2010)


Article DOI: 10.1021/jm100139b
BindingDB Entry DOI: 10.7270/Q2086678
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 2


(Homo sapiens (Human))
BDBM50190011
PNG
((4R,5R)-5-((S)-hydroxy(5-(pyridin-3-yl)thiophen-2-...)
Show SMILES CN1[C@@H]([C@H](O)c2ccc(s2)-c2cccnc2)[C@H](CC1=O)c1ccccc1
Show InChI InChI=1S/C21H20N2O2S/c1-23-19(24)12-16(14-6-3-2-4-7-14)20(23)21(25)18-10-9-17(26-18)15-8-5-11-22-13-15/h2-11,13,16,20-21,25H,12H2,1H3/t16-,20-,21-/m1/s1
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n/an/a 90n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibition of estradiol to estrone conversion in MG63 cells


Bioorg Med Chem Lett 16: 4965-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.041
BindingDB Entry DOI: 10.7270/Q2GB24V1
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 2


(Homo sapiens (Human))
BDBM50190009
PNG
((4R,5R)-5-((S)-hydroxy(5-phenylthiophen-2-yl)methy...)
Show SMILES CN1[C@@H]([C@H](O)c2ccc(s2)-c2ccccc2)[C@H](CC1=O)c1ccccc1
Show InChI InChI=1S/C22H21NO2S/c1-23-20(24)14-17(15-8-4-2-5-9-15)21(23)22(25)19-13-12-18(26-19)16-10-6-3-7-11-16/h2-13,17,21-22,25H,14H2,1H3/t17-,21-,22-/m1/s1
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n/an/a 100n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 17beta-HSD2


Bioorg Med Chem Lett 16: 4965-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.041
BindingDB Entry DOI: 10.7270/Q2GB24V1
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 2


(Homo sapiens (Human))
BDBM50190006
PNG
((4R,5R)-5-((S)-(5-(4-fluorophenyl)thiophen-2-yl)(h...)
Show SMILES CN1[C@@H]([C@H](O)c2ccc(s2)-c2ccc(F)cc2)[C@H](CC1=O)c1ccccc1
Show InChI InChI=1S/C22H20FNO2S/c1-24-20(25)13-17(14-5-3-2-4-6-14)21(24)22(26)19-12-11-18(27-19)15-7-9-16(23)10-8-15/h2-12,17,21-22,26H,13H2,1H3/t17-,21-,22-/m1/s1
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n/an/a 100n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibition of estradiol to estrone conversion in MG63 cells


Bioorg Med Chem Lett 16: 4965-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.041
BindingDB Entry DOI: 10.7270/Q2GB24V1
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 2


(Homo sapiens (Human))
BDBM50190006
PNG
((4R,5R)-5-((S)-(5-(4-fluorophenyl)thiophen-2-yl)(h...)
Show SMILES CN1[C@@H]([C@H](O)c2ccc(s2)-c2ccc(F)cc2)[C@H](CC1=O)c1ccccc1
Show InChI InChI=1S/C22H20FNO2S/c1-24-20(25)13-17(14-5-3-2-4-6-14)21(24)22(26)19-12-11-18(27-19)15-7-9-16(23)10-8-15/h2-12,17,21-22,26H,13H2,1H3/t17-,21-,22-/m1/s1
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n/an/a 120n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 17beta-HSD2


Bioorg Med Chem Lett 16: 4965-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.041
BindingDB Entry DOI: 10.7270/Q2GB24V1
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 2


(Homo sapiens (Human))
BDBM50190035
PNG
((4R,5R)-5-((S)-(5-(4-fluorophenyl)thiophen-2-yl)(h...)
Show SMILES COc1ccccc1[C@H]1CC(=O)N(C)[C@H]1[C@H](O)c1ccc(s1)-c1ccc(F)cc1
Show InChI InChI=1S/C23H22FNO3S/c1-25-21(26)13-17(16-5-3-4-6-18(16)28-2)22(25)23(27)20-12-11-19(29-20)14-7-9-15(24)10-8-14/h3-12,17,22-23,27H,13H2,1-2H3/t17-,22-,23-/m1/s1
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n/an/a 120n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 17beta-HSD2


Bioorg Med Chem Lett 16: 4965-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.041
BindingDB Entry DOI: 10.7270/Q2GB24V1
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 2


(Homo sapiens (Human))
BDBM50190028
PNG
((4R,5R)-5-((S)-(5-(2-fluorophenyl)thiophen-2-yl)(h...)
Show SMILES CN1[C@@H]([C@H](O)c2ccc(s2)-c2ccccc2F)[C@H](CC1=O)c1ccccc1
Show InChI InChI=1S/C22H20FNO2S/c1-24-20(25)13-16(14-7-3-2-4-8-14)21(24)22(26)19-12-11-18(27-19)15-9-5-6-10-17(15)23/h2-12,16,21-22,26H,13H2,1H3/t16-,21-,22-/m1/s1
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n/an/a 120n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 17beta-HSD2


Bioorg Med Chem Lett 16: 4965-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.041
BindingDB Entry DOI: 10.7270/Q2GB24V1
More data for this
Ligand-Target Pair
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