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Compile Data Set for Download or QSAR

Found 556 hits with Last Name = 'phillips' and Initial = 'a'   
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
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50097699
PNG
(CHEMBL3590195)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCc2cc(ccc2C1)C(=O)NCCN(Cc1ccccc1)C(C)(C)C
Show InChI InChI=1S/C35H49FN6O5S/c1-3-4-5-6-7-8-9-10-11-12-18-40(2)32(45)25-42-23-29(33(46)39-35(42)48-26-27-13-15-30(36)16-14-27)20-28-21-38-34(47)41(22-28)24-31(44)37-17-19-43/h13-16,21-23,43H,3-12,17-20,24-26H2,1-2H3,(H,37,44)
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37n/an/an/an/an/an/an/an/a



University of Kansas Specialized Chemistry Center

Curated by ChEMBL


Assay Description
Displacement of radio-labeled U69,593 from rat kappa opioid receptor expressed in HEK293 cell membranes


Bioorg Med Chem 23: 3948-56 (2015)


Article DOI: 10.1016/j.bmc.2014.12.033
BindingDB Entry DOI: 10.7270/Q2R49SJX
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM54817
PNG
(4-[[(4-methylphenyl)sulfonylamino]methyl]-N-[2-[(p...)
Show SMILES CC(C)N(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(C)cc2)cc1)Cc1ccccc1
Show InChI InChI=1S/C27H33N3O3S/c1-21(2)30(20-24-7-5-4-6-8-24)18-17-28-27(31)25-13-11-23(12-14-25)19-29-34(32,33)26-15-9-22(3)10-16-26/h4-16,21,29H,17-20H2,1-3H3,(H,28,31)
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50n/an/an/an/an/an/an/an/a



University of Kansas Specialized Chemistry Center

Curated by ChEMBL


Assay Description
Displacement of radio-labeled U69,593 from rat kappa opioid receptor expressed in HEK293 cell membranes


Bioorg Med Chem 23: 3948-56 (2015)


Article DOI: 10.1016/j.bmc.2014.12.033
BindingDB Entry DOI: 10.7270/Q2R49SJX
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50097703
PNG
(CHEMBL3590199)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCc2cc(ccc2C1)C(=O)NCCN(Cc1ccc(Cl)cc1)C(C)(C)C
Show InChI InChI=1S/C29H38FN5O3S/c1-4-6-7-8-9-10-15-34(3)26(36)20-35-19-24(16-23-17-31-28(32-18-23)38-5-2)27(37)33-29(35)39-21-22-11-13-25(30)14-12-22/h11-14,17-19H,4-10,15-16,20-21H2,1-3H3
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53n/an/an/an/an/an/an/an/a



University of Kansas Specialized Chemistry Center

Curated by ChEMBL


Assay Description
Displacement of radio-labeled U69,593 from rat kappa opioid receptor expressed in HEK293 cell membranes


Bioorg Med Chem 23: 3948-56 (2015)


Article DOI: 10.1016/j.bmc.2014.12.033
BindingDB Entry DOI: 10.7270/Q2R49SJX
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50097697
PNG
(CHEMBL3590193)
Show SMILES CC(C)N(CCNC(=O)c1ccc2CN(CCc2c1)S(=O)(=O)c1ccc(C)cc1)Cc1ccc(Br)cc1
Show InChI InChI=1S/C34H46FN7O4S/c1-4-5-6-7-8-9-14-39(3)30(43)23-42-22-28(32(45)37-34(42)47-25-26-10-12-29(35)13-11-26)19-27-20-36-33(46)41(21-27)24-31(44)40-17-15-38(2)16-18-40/h10-13,20-22H,4-9,14-19,23-25H2,1-3H3
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73n/an/an/an/an/an/an/an/a



University of Kansas Specialized Chemistry Center

Curated by ChEMBL


Assay Description
Displacement of radio-labeled U69,593 from rat kappa opioid receptor expressed in HEK293 cell membranes


Bioorg Med Chem 23: 3948-56 (2015)


Article DOI: 10.1016/j.bmc.2014.12.033
BindingDB Entry DOI: 10.7270/Q2R49SJX
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM54817
PNG
(4-[[(4-methylphenyl)sulfonylamino]methyl]-N-[2-[(p...)
Show SMILES CC(C)N(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(C)cc2)cc1)Cc1ccccc1
Show InChI InChI=1S/C27H33N3O3S/c1-21(2)30(20-24-7-5-4-6-8-24)18-17-28-27(31)25-13-11-23(12-14-25)19-29-34(32,33)26-15-9-22(3)10-16-26/h4-16,21,29H,17-20H2,1-3H3,(H,28,31)
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306n/an/an/an/an/an/an/an/a



University of Kansas Specialized Chemistry Center

Curated by ChEMBL


Assay Description
Binding affinity to mu opioid receptor (unknown origin)


Bioorg Med Chem 23: 3948-56 (2015)


Article DOI: 10.1016/j.bmc.2014.12.033
BindingDB Entry DOI: 10.7270/Q2R49SJX
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM54817
PNG
(4-[[(4-methylphenyl)sulfonylamino]methyl]-N-[2-[(p...)
Show SMILES CC(C)N(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(C)cc2)cc1)Cc1ccccc1
Show InChI InChI=1S/C27H33N3O3S/c1-21(2)30(20-24-7-5-4-6-8-24)18-17-28-27(31)25-13-11-23(12-14-25)19-29-34(32,33)26-15-9-22(3)10-16-26/h4-16,21,29H,17-20H2,1-3H3,(H,28,31)
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1.09E+3n/an/an/an/an/an/an/an/a



University of Kansas Specialized Chemistry Center

Curated by ChEMBL


Assay Description
Binding affinity to delta opioid receptor (unknown origin)


Bioorg Med Chem 23: 3948-56 (2015)


Article DOI: 10.1016/j.bmc.2014.12.033
BindingDB Entry DOI: 10.7270/Q2R49SJX
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50097699
PNG
(CHEMBL3590195)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCc2cc(ccc2C1)C(=O)NCCN(Cc1ccccc1)C(C)(C)C
Show InChI InChI=1S/C35H49FN6O5S/c1-3-4-5-6-7-8-9-10-11-12-18-40(2)32(45)25-42-23-29(33(46)39-35(42)48-26-27-13-15-30(36)16-14-27)20-28-21-38-34(47)41(22-28)24-31(44)37-17-19-43/h13-16,21-23,43H,3-12,17-20,24-26H2,1-2H3,(H,37,44)
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1.75E+3n/an/an/an/an/an/an/an/a



University of Kansas Specialized Chemistry Center

Curated by ChEMBL


Assay Description
Binding affinity to mu opioid receptor (unknown origin)


Bioorg Med Chem 23: 3948-56 (2015)


Article DOI: 10.1016/j.bmc.2014.12.033
BindingDB Entry DOI: 10.7270/Q2R49SJX
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50097699
PNG
(CHEMBL3590195)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCc2cc(ccc2C1)C(=O)NCCN(Cc1ccccc1)C(C)(C)C
Show InChI InChI=1S/C35H49FN6O5S/c1-3-4-5-6-7-8-9-10-11-12-18-40(2)32(45)25-42-23-29(33(46)39-35(42)48-26-27-13-15-30(36)16-14-27)20-28-21-38-34(47)41(22-28)24-31(44)37-17-19-43/h13-16,21-23,43H,3-12,17-20,24-26H2,1-2H3,(H,37,44)
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2.33E+3n/an/an/an/an/an/an/an/a



University of Kansas Specialized Chemistry Center

Curated by ChEMBL


Assay Description
Binding affinity to delta opioid receptor (unknown origin)


Bioorg Med Chem 23: 3948-56 (2015)


Article DOI: 10.1016/j.bmc.2014.12.033
BindingDB Entry DOI: 10.7270/Q2R49SJX
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50097697
PNG
(CHEMBL3590193)
Show SMILES CC(C)N(CCNC(=O)c1ccc2CN(CCc2c1)S(=O)(=O)c1ccc(C)cc1)Cc1ccc(Br)cc1
Show InChI InChI=1S/C34H46FN7O4S/c1-4-5-6-7-8-9-14-39(3)30(43)23-42-22-28(32(45)37-34(42)47-25-26-10-12-29(35)13-11-26)19-27-20-36-33(46)41(21-27)24-31(44)40-17-15-38(2)16-18-40/h10-13,20-22H,4-9,14-19,23-25H2,1-3H3
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5.19E+3n/an/an/an/an/an/an/an/a



University of Kansas Specialized Chemistry Center

Curated by ChEMBL


Assay Description
Binding affinity to delta opioid receptor (unknown origin)


Bioorg Med Chem 23: 3948-56 (2015)


Article DOI: 10.1016/j.bmc.2014.12.033
BindingDB Entry DOI: 10.7270/Q2R49SJX
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50097697
PNG
(CHEMBL3590193)
Show SMILES CC(C)N(CCNC(=O)c1ccc2CN(CCc2c1)S(=O)(=O)c1ccc(C)cc1)Cc1ccc(Br)cc1
Show InChI InChI=1S/C34H46FN7O4S/c1-4-5-6-7-8-9-14-39(3)30(43)23-42-22-28(32(45)37-34(42)47-25-26-10-12-29(35)13-11-26)19-27-20-36-33(46)41(21-27)24-31(44)40-17-15-38(2)16-18-40/h10-13,20-22H,4-9,14-19,23-25H2,1-3H3
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8.17E+3n/an/an/an/an/an/an/an/a



University of Kansas Specialized Chemistry Center

Curated by ChEMBL


Assay Description
Binding affinity to mu opioid receptor (unknown origin)


Bioorg Med Chem 23: 3948-56 (2015)


Article DOI: 10.1016/j.bmc.2014.12.033
BindingDB Entry DOI: 10.7270/Q2R49SJX
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50097703
PNG
(CHEMBL3590199)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCc2cc(ccc2C1)C(=O)NCCN(Cc1ccc(Cl)cc1)C(C)(C)C
Show InChI InChI=1S/C29H38FN5O3S/c1-4-6-7-8-9-10-15-34(3)26(36)20-35-19-24(16-23-17-31-28(32-18-23)38-5-2)27(37)33-29(35)39-21-22-11-13-25(30)14-12-22/h11-14,17-19H,4-10,15-16,20-21H2,1-3H3
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Kansas Specialized Chemistry Center

Curated by ChEMBL


Assay Description
Binding affinity to mu opioid receptor (unknown origin)


Bioorg Med Chem 23: 3948-56 (2015)


Article DOI: 10.1016/j.bmc.2014.12.033
BindingDB Entry DOI: 10.7270/Q2R49SJX
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50097703
PNG
(CHEMBL3590199)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCc2cc(ccc2C1)C(=O)NCCN(Cc1ccc(Cl)cc1)C(C)(C)C
Show InChI InChI=1S/C29H38FN5O3S/c1-4-6-7-8-9-10-15-34(3)26(36)20-35-19-24(16-23-17-31-28(32-18-23)38-5-2)27(37)33-29(35)39-21-22-11-13-25(30)14-12-22/h11-14,17-19H,4-10,15-16,20-21H2,1-3H3
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Kansas Specialized Chemistry Center

Curated by ChEMBL


Assay Description
Binding affinity to delta opioid receptor (unknown origin)


Bioorg Med Chem 23: 3948-56 (2015)


Article DOI: 10.1016/j.bmc.2014.12.033
BindingDB Entry DOI: 10.7270/Q2R49SJX
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM82551
PNG
(C18130 | CAS_105618-26-6 | NOR-BNI (HCI)2 | NORBNI)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2[C@@H]4Oc6c7c(C[C@H]8N(CC9CC9)CC[C@@]47[C@@]8(O)Cc2c1C[C@@]35O)ccc6O |r|
Show InChI InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1
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n/an/a 0.280n/an/an/an/an/an/a



University of Kansas Specialized Chemistry Center

Curated by ChEMBL


Assay Description
Antagonist activity against HA-tagged human recombinant kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS bi...


Bioorg Med Chem 23: 3948-56 (2015)


Article DOI: 10.1016/j.bmc.2014.12.033
BindingDB Entry DOI: 10.7270/Q2R49SJX
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM50434228
PNG
(CHEMBL2385512)
Show SMILES CC(C)c1cc(c(C)cc1Oc1ccccc1)-c1cc(C(O)=O)c2cc(F)ccc2n1
Show InChI InChI=1S/C26H22FNO3/c1-15(2)19-13-20(16(3)11-25(19)31-18-7-5-4-6-8-18)24-14-22(26(29)30)21-12-17(27)9-10-23(21)28-24/h4-15H,1-3H3,(H,29,30)
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n/an/a 1n/an/an/an/an/an/a



University of Texas Southwestern Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human DHODH


ACS Med Chem Lett 4: 517-521 (2013)


Article DOI: 10.1021/ml300464h
BindingDB Entry DOI: 10.7270/Q26H4JS3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50097703
PNG
(CHEMBL3590199)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCc2cc(ccc2C1)C(=O)NCCN(Cc1ccc(Cl)cc1)C(C)(C)C
Show InChI InChI=1S/C29H38FN5O3S/c1-4-6-7-8-9-10-15-34(3)26(36)20-35-19-24(16-23-17-31-28(32-18-23)38-5-2)27(37)33-29(35)39-21-22-11-13-25(30)14-12-22/h11-14,17-19H,4-10,15-16,20-21H2,1-3H3
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n/an/a 1.60n/an/an/an/an/an/a



University of Kansas Specialized Chemistry Center

Curated by ChEMBL


Assay Description
Antagonist activity against HA-tagged human recombinant kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS bi...


Bioorg Med Chem 23: 3948-56 (2015)


Article DOI: 10.1016/j.bmc.2014.12.033
BindingDB Entry DOI: 10.7270/Q2R49SJX
More data for this
Ligand-Target Pair
Progesterone receptor


(Oryctolagus cuniculus)
BDBM50290345
PNG
(7-(3,4-Difluoro-benzyl)-1-(4-fluoro-phenyl)-4,5,6,...)
Show SMILES Fc1ccc(cc1)-n1nc(C=O)c2CCCC(Cc3ccc(F)c(F)c3)c12
Show InChI InChI=1S/C21H17F3N2O/c22-15-5-7-16(8-6-15)26-21-14(2-1-3-17(21)20(12-27)25-26)10-13-4-9-18(23)19(24)11-13/h4-9,11-12,14H,1-3,10H2
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n/an/a 2n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity determined by ability to displace [3H]-R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit


Bioorg Med Chem Lett 7: 2551-2556 (1997)


Article DOI: 10.1016/S0960-894X(97)10016-6
BindingDB Entry DOI: 10.7270/Q2MW2H5C
More data for this
Ligand-Target Pair
Progesterone receptor


(Oryctolagus cuniculus)
BDBM50290353
PNG
(CHEMBL422241 | [1-[1-(4-Fluoro-phenyl)-7-naphthale...)
Show SMILES Fc1ccc(cc1)-n1nc(\C=N\c2ccccc2)c2CCCC(Cc3cccc4ccccc34)c12
Show InChI InChI=1S/C31H26FN3/c32-25-16-18-27(19-17-25)35-31-24(20-23-10-6-9-22-8-4-5-14-28(22)23)11-7-15-29(31)30(34-35)21-33-26-12-2-1-3-13-26/h1-6,8-10,12-14,16-19,21,24H,7,11,15,20H2/b33-21+
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n/an/a 2.30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity determined by ability to displace [3H]-R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit


Bioorg Med Chem Lett 7: 2551-2556 (1997)


Article DOI: 10.1016/S0960-894X(97)10016-6
BindingDB Entry DOI: 10.7270/Q2MW2H5C
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM82551
PNG
(C18130 | CAS_105618-26-6 | NOR-BNI (HCI)2 | NORBNI)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2[C@@H]4Oc6c7c(C[C@H]8N(CC9CC9)CC[C@@]47[C@@]8(O)Cc2c1C[C@@]35O)ccc6O |r|
Show InChI InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1
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n/an/a 2.5n/an/an/an/an/an/a



University of Kansas Specialized Chemistry Center

Curated by ChEMBL


Assay Description
Antagonist activity against human kappa opioid receptor expressed in human U2OS cells co-expressing beta-arrestin2 pre-treated for 15 mins before U69...


Bioorg Med Chem 23: 3948-56 (2015)


Article DOI: 10.1016/j.bmc.2014.12.033
BindingDB Entry DOI: 10.7270/Q2R49SJX
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50097704
PNG
(CHEMBL3590200)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCc2cc(ccc2C1)C(=O)NCCN(Cc1ccc(Br)cc1)C(C)(C)C
Show InChI InChI=1S/C37H51FN6O5S/c1-3-4-5-6-7-8-9-10-11-12-17-41(2)33(45)26-44-25-31(35(47)40-37(44)50-28-29-13-15-32(38)16-14-29)22-30-23-39-36(48)43(24-30)27-34(46)42-18-20-49-21-19-42/h13-16,23-25H,3-12,17-22,26-28H2,1-2H3
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n/an/a 2.90n/an/an/an/an/an/a



University of Kansas Specialized Chemistry Center

Curated by ChEMBL


Assay Description
Antagonist activity against HA-tagged human recombinant kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS bi...


Bioorg Med Chem 23: 3948-56 (2015)


Article DOI: 10.1016/j.bmc.2014.12.033
BindingDB Entry DOI: 10.7270/Q2R49SJX
More data for this
Ligand-Target Pair
Progesterone receptor


(Oryctolagus cuniculus)
BDBM50290364
PNG
(7-Benzyl-1-(4-fluoro-phenyl)-4,5,6,7-tetrahydro-1H...)
Show SMILES Fc1ccc(cc1)-n1nc(C=O)c2CCCC(Cc3ccccc3)c12
Show InChI InChI=1S/C21H19FN2O/c22-17-9-11-18(12-10-17)24-21-16(13-15-5-2-1-3-6-15)7-4-8-19(21)20(14-25)23-24/h1-3,5-6,9-12,14,16H,4,7-8,13H2
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n/an/a 3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity determined by ability to displace [3H]-R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit


Bioorg Med Chem Lett 7: 2551-2556 (1997)


Article DOI: 10.1016/S0960-894X(97)10016-6
BindingDB Entry DOI: 10.7270/Q2MW2H5C
More data for this
Ligand-Target Pair
Progesterone receptor


(Oryctolagus cuniculus)
BDBM50290359
PNG
(1-(4-Fluoro-phenyl)-7-naphthalen-1-ylmethyl-4,5,6,...)
Show SMILES Fc1ccc(cc1)-n1nc(C=O)c2CCCC(Cc3cccc4ccccc34)c12
Show InChI InChI=1S/C25H21FN2O/c26-20-11-13-21(14-12-20)28-25-19(8-4-10-23(25)24(16-29)27-28)15-18-7-3-6-17-5-1-2-9-22(17)18/h1-3,5-7,9,11-14,16,19H,4,8,10,15H2
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TBA

Curated by ChEMBL


Assay Description
Binding affinity determined by ability to displace [3H]-R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit


Bioorg Med Chem Lett 7: 2551-2556 (1997)


Article DOI: 10.1016/S0960-894X(97)10016-6
BindingDB Entry DOI: 10.7270/Q2MW2H5C
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50097700
PNG
(CHEMBL3590196)
Show SMILES CCc1ccc(cc1)S(=O)(=O)N1CCc2cc(ccc2C1)C(=O)NCCN(Cc1ccccc1)C(C)(C)C
Show InChI InChI=1S/C28H36FN5O3S/c1-4-5-6-7-8-9-14-33(2)25(35)19-34-18-23(15-22-16-30-27(37-3)31-17-22)26(36)32-28(34)38-20-21-10-12-24(29)13-11-21/h10-13,16-18H,4-9,14-15,19-20H2,1-3H3
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n/an/a 3.40n/an/an/an/an/an/a



University of Kansas Specialized Chemistry Center

Curated by ChEMBL


Assay Description
Antagonist activity against HA-tagged human recombinant kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS bi...


Bioorg Med Chem 23: 3948-56 (2015)


Article DOI: 10.1016/j.bmc.2014.12.033
BindingDB Entry DOI: 10.7270/Q2R49SJX
More data for this
Ligand-Target Pair
Salt-inducible kinase 2 (SIK2)


(Homo sapiens (Human))
BDBM192712
PNG
(HG-9-91-01 (1))
Show SMILES COc1ccc(N(C(=O)Nc2c(C)cccc2C)c2cc(Nc3ccc(cc3)N3CCN(C)CC3)ncn2)c(OC)c1
Show InChI InChI=1S/C32H37N7O3/c1-22-7-6-8-23(2)31(22)36-32(40)39(27-14-13-26(41-4)19-28(27)42-5)30-20-29(33-21-34-30)35-24-9-11-25(12-10-24)38-17-15-37(3)16-18-38/h6-14,19-21H,15-18H2,1-5H3,(H,36,40)(H,33,34,35)
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n/an/a 3.5n/an/an/an/a8.0n/a



Broad Institute



Assay Description
IC50‘s for HG-9-91-01 derivatives were measured by Caliper-based mobility shift assay (PerkinElmer). For these experiments, full length His6-MBP...


ACS Chem Biol 11: 2105-11 (2016)


Article DOI: 10.1021/acschembio.6b00217
BindingDB Entry DOI: 10.7270/Q23777H7
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50097701
PNG
(CHEMBL3590197)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCc2cc(ccc2C1)C(=O)NCCN(Cc1ccc(F)cc1)C(C)(C)C
Show InChI InChI=1S/C31H40FN5O5S/c1-4-6-7-8-9-10-15-35(3)27(38)20-37-19-25(16-24-17-33-30(41)36(18-24)21-28(39)42-5-2)29(40)34-31(37)43-22-23-11-13-26(32)14-12-23/h11-14,17-19H,4-10,15-16,20-22H2,1-3H3
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n/an/a 3.70n/an/an/an/an/an/a



University of Kansas Specialized Chemistry Center

Curated by ChEMBL


Assay Description
Antagonist activity against HA-tagged human recombinant kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS bi...


Bioorg Med Chem 23: 3948-56 (2015)


Article DOI: 10.1016/j.bmc.2014.12.033
BindingDB Entry DOI: 10.7270/Q2R49SJX
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50405981
PNG
(CHEMBL56282)
Show SMILES CCCCCCCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
Show InChI InChI=1S/C21H32N4O3/c1-4-5-6-7-8-9-10-28-19-17(26-2)12-15(13-18(19)27-3)11-16-14-24-21(23)25-20(16)22/h12-14H,4-11H2,1-3H3,(H4,22,23,24,25)
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n/an/a 4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase of Escherichia coli


J Med Chem 24: 933-41 (1982)


BindingDB Entry DOI: 10.7270/Q2SF2XGF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50421669
PNG
(CHEMBL171639)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Oc1ccc(NC(=O)CBr)cc1
Show InChI InChI=1S/C21H22BrN5O4/c1-29-16-8-12(7-13-11-25-21(24)27-20(13)23)9-17(30-2)19(16)31-15-5-3-14(4-6-15)26-18(28)10-22/h3-6,8-9,11H,7,10H2,1-2H3,(H,26,28)(H4,23,24,25,27)
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n/an/a 4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase of Escherichia coli


J Med Chem 24: 933-41 (1982)


BindingDB Entry DOI: 10.7270/Q2SF2XGF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50421677
PNG
(CHEMBL369211)
Show SMILES CCCCCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
Show InChI InChI=1S/C19H28N4O3/c1-4-5-6-7-8-26-17-15(24-2)10-13(11-16(17)25-3)9-14-12-22-19(21)23-18(14)20/h10-12H,4-9H2,1-3H3,(H4,20,21,22,23)
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n/an/a 4.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase of Escherichia coli


J Med Chem 24: 933-41 (1982)


BindingDB Entry DOI: 10.7270/Q2SF2XGF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50421700
PNG
(CHEMBL172805)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCO
Show InChI InChI=1S/C16H22N4O4/c1-22-12-7-10(6-11-9-19-16(18)20-15(11)17)8-13(23-2)14(12)24-5-3-4-21/h7-9,21H,3-6H2,1-2H3,(H4,17,18,19,20)
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n/an/a 4.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase of Escherichia coli


J Med Chem 24: 933-41 (1982)


BindingDB Entry DOI: 10.7270/Q2SF2XGF
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM82551
PNG
(C18130 | CAS_105618-26-6 | NOR-BNI (HCI)2 | NORBNI)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2[C@@H]4Oc6c7c(C[C@H]8N(CC9CC9)CC[C@@]47[C@@]8(O)Cc2c1C[C@@]35O)ccc6O |r|
Show InChI InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1
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n/an/a 4.60n/an/an/an/an/an/a



University of Kansas Specialized Chemistry Center

Curated by ChEMBL


Assay Description
Antagonist activity against HA-tagged human recombinant kappa opioid receptor expressed in CHO cells assessed as inhibition of U69,593-induced ERK ph...


Bioorg Med Chem 23: 3948-56 (2015)


Article DOI: 10.1016/j.bmc.2014.12.033
BindingDB Entry DOI: 10.7270/Q2R49SJX
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM8903
PNG
((1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltet...)
Show SMILES [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:20|
Show InChI InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1
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n/an/a 5n/an/an/an/an/an/a



R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human progesterone receptor


J Med Chem 38: 4878-9 (1996)


BindingDB Entry DOI: 10.7270/Q2CN730G
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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n/an/a 5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase of Escherichia coli


J Med Chem 24: 933-41 (1982)


BindingDB Entry DOI: 10.7270/Q2SF2XGF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50421682
PNG
(CHEMBL176489)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCl
Show InChI InChI=1S/C16H21ClN4O3/c1-22-12-7-10(6-11-9-20-16(19)21-15(11)18)8-13(23-2)14(12)24-5-3-4-17/h7-9H,3-6H2,1-2H3,(H4,18,19,20,21)
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n/an/a 5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase of Escherichia coli


J Med Chem 24: 933-41 (1982)


BindingDB Entry DOI: 10.7270/Q2SF2XGF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50421675
PNG
(CHEMBL427305)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCC=C
Show InChI InChI=1S/C16H20N4O3/c1-4-5-23-14-12(21-2)7-10(8-13(14)22-3)6-11-9-19-16(18)20-15(11)17/h4,7-9H,1,5-6H2,2-3H3,(H4,17,18,19,20)
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n/an/a 5.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase of Escherichia coli


J Med Chem 24: 933-41 (1982)


BindingDB Entry DOI: 10.7270/Q2SF2XGF
More data for this
Ligand-Target Pair
Progesterone receptor


(Oryctolagus cuniculus)
BDBM50290336
PNG
(Acetic acid acetoxy-[1-(4-fluoro-phenyl)-7-naphtha...)
Show SMILES CC(=O)OC(OC(C)=O)c1nn(c2C(Cc3cccc4ccccc34)CCCc12)-c1ccc(F)cc1
Show InChI InChI=1S/C29H27FN2O4/c1-18(33)35-29(36-19(2)34)27-26-12-6-10-22(17-21-9-5-8-20-7-3-4-11-25(20)21)28(26)32(31-27)24-15-13-23(30)14-16-24/h3-5,7-9,11,13-16,22,29H,6,10,12,17H2,1-2H3
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n/an/a 5.30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity determined by ability to displace [3H]-R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit


Bioorg Med Chem Lett 7: 2551-2556 (1997)


Article DOI: 10.1016/S0960-894X(97)10016-6
BindingDB Entry DOI: 10.7270/Q2MW2H5C
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50097699
PNG
(CHEMBL3590195)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCc2cc(ccc2C1)C(=O)NCCN(Cc1ccccc1)C(C)(C)C
Show InChI InChI=1S/C35H49FN6O5S/c1-3-4-5-6-7-8-9-10-11-12-18-40(2)32(45)25-42-23-29(33(46)39-35(42)48-26-27-13-15-30(36)16-14-27)20-28-21-38-34(47)41(22-28)24-31(44)37-17-19-43/h13-16,21-23,43H,3-12,17-20,24-26H2,1-2H3,(H,37,44)
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University of Kansas Specialized Chemistry Center

Curated by ChEMBL


Assay Description
Antagonist activity against HA-tagged human recombinant kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS bi...


Bioorg Med Chem 23: 3948-56 (2015)


Article DOI: 10.1016/j.bmc.2014.12.033
BindingDB Entry DOI: 10.7270/Q2R49SJX
More data for this
Ligand-Target Pair
Progesterone receptor


(Oryctolagus cuniculus)
BDBM50290361
PNG
(7-Naphthalen-1-ylmethyl-1-phenyl-4,5,6,7-tetrahydr...)
Show SMILES O=Cc1nn(c2C(Cc3cccc4ccccc34)CCCc12)-c1ccccc1
Show InChI InChI=1S/C25H22N2O/c28-17-24-23-15-7-11-20(25(23)27(26-24)21-12-2-1-3-13-21)16-19-10-6-9-18-8-4-5-14-22(18)19/h1-6,8-10,12-14,17,20H,7,11,15-16H2
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n/an/a 6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity determined by ability to displace [3H]-R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit


Bioorg Med Chem Lett 7: 2551-2556 (1997)


Article DOI: 10.1016/S0960-894X(97)10016-6
BindingDB Entry DOI: 10.7270/Q2MW2H5C
More data for this
Ligand-Target Pair
Salt-inducible kinase 2 (SIK2)


(Homo sapiens (Human))
BDBM192714
PNG
(YKL-05-095 (3))
Show SMILES COc1ccc(nc1)N1C(=O)N(Cc2cnc(Nc3ccc(cc3)N3CCN(C)CC3)nc12)c1c(C)cccc1Cl
Show InChI InChI=1S/C30H31ClN8O2/c1-20-5-4-6-25(31)27(20)38-19-21-17-33-29(34-22-7-9-23(10-8-22)37-15-13-36(2)14-16-37)35-28(21)39(30(38)40)26-12-11-24(41-3)18-32-26/h4-12,17-18H,13-16,19H2,1-3H3,(H,33,34,35)
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n/an/a 6n/an/an/an/a8.0n/a



Broad Institute



Assay Description
IC50‘s for HG-9-91-01 derivatives were measured by Caliper-based mobility shift assay (PerkinElmer). For these experiments, full length His6-MBP...


ACS Chem Biol 11: 2105-11 (2016)


Article DOI: 10.1021/acschembio.6b00217
BindingDB Entry DOI: 10.7270/Q23777H7
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50421697
PNG
(CHEMBL423434)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Oc1ccc(N)cc1
Show InChI InChI=1S/C19H21N5O3/c1-25-15-8-11(7-12-10-23-19(22)24-18(12)21)9-16(26-2)17(15)27-14-5-3-13(20)4-6-14/h3-6,8-10H,7,20H2,1-2H3,(H4,21,22,23,24)
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n/an/a 6.30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase of Escherichia coli


J Med Chem 24: 933-41 (1982)


BindingDB Entry DOI: 10.7270/Q2SF2XGF
More data for this
Ligand-Target Pair
Progesterone receptor


(Oryctolagus cuniculus)
BDBM50290333
PNG
(7-(4-Fluoro-benzyl)-1-(4-fluoro-phenyl)-4,5,6,7-te...)
Show SMILES Fc1ccc(CC2CCCc3c(C=O)nn(c23)-c2ccc(F)cc2)cc1
Show InChI InChI=1S/C21H18F2N2O/c22-16-6-4-14(5-7-16)12-15-2-1-3-19-20(13-26)24-25(21(15)19)18-10-8-17(23)9-11-18/h4-11,13,15H,1-3,12H2
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n/an/a 6.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity determined by ability to displace [3H]-R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit


Bioorg Med Chem Lett 7: 2551-2556 (1997)


Article DOI: 10.1016/S0960-894X(97)10016-6
BindingDB Entry DOI: 10.7270/Q2MW2H5C
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50421680
PNG
(CHEMBL263732)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1C
Show InChI InChI=1S/C14H18N4O2/c1-8-11(19-2)5-9(6-12(8)20-3)4-10-7-17-14(16)18-13(10)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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n/an/a 7.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase of Escherichia coli


J Med Chem 24: 933-41 (1982)


BindingDB Entry DOI: 10.7270/Q2SF2XGF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50421676
PNG
(CHEMBL170172)
Show SMILES CCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
Show InChI InChI=1S/C15H20N4O3/c1-4-22-13-11(20-2)6-9(7-12(13)21-3)5-10-8-18-15(17)19-14(10)16/h6-8H,4-5H2,1-3H3,(H4,16,17,18,19)
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n/an/a 7.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against Dihydrofolate reductase of E. coli; Value ranges from 0.5-0.7M


J Med Chem 24: 933-41 (1982)


BindingDB Entry DOI: 10.7270/Q2SF2XGF
More data for this
Ligand-Target Pair
Progesterone receptor


(Oryctolagus cuniculus)
BDBM50290356
PNG
(1-(4-Fluoro-phenyl)-7-(4-methyl-benzyl)-4,5,6,7-te...)
Show SMILES Cc1ccc(CC2CCCc3c(C=O)nn(c23)-c2ccc(F)cc2)cc1
Show InChI InChI=1S/C22H21FN2O/c1-15-5-7-16(8-6-15)13-17-3-2-4-20-21(14-26)24-25(22(17)20)19-11-9-18(23)10-12-19/h5-12,14,17H,2-4,13H2,1H3
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n/an/a 7.70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity determined by ability to displace [3H]-R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit


Bioorg Med Chem Lett 7: 2551-2556 (1997)


Article DOI: 10.1016/S0960-894X(97)10016-6
BindingDB Entry DOI: 10.7270/Q2MW2H5C
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50421672
PNG
(CHEMBL367061)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Oc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C19H19N5O5/c1-27-15-8-11(7-12-10-22-19(21)23-18(12)20)9-16(28-2)17(15)29-14-5-3-13(4-6-14)24(25)26/h3-6,8-10H,7H2,1-2H3,(H4,20,21,22,23)
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n/an/a 7.80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase of Escherichia coli


J Med Chem 24: 933-41 (1982)


BindingDB Entry DOI: 10.7270/Q2SF2XGF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50421670
PNG
(CHEMBL173641)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C20H21N5O5/c1-28-16-8-13(7-14-10-23-20(22)24-19(14)21)9-17(29-2)18(16)30-11-12-3-5-15(6-4-12)25(26)27/h3-6,8-10H,7,11H2,1-2H3,(H4,21,22,23,24)
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n/an/a 8n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase of Escherichia coli


J Med Chem 24: 933-41 (1982)


BindingDB Entry DOI: 10.7270/Q2SF2XGF
More data for this
Ligand-Target Pair
Progesterone receptor


(Oryctolagus cuniculus)
BDBM50290334
PNG
(1-(4-Chloro-phenyl)-7-naphthalen-1-ylmethyl-4,5,6,...)
Show SMILES Clc1ccc(cc1)-n1nc(C=O)c2CCCC(Cc3cccc4ccccc34)c12
Show InChI InChI=1S/C25H21ClN2O/c26-20-11-13-21(14-12-20)28-25-19(8-4-10-23(25)24(16-29)27-28)15-18-7-3-6-17-5-1-2-9-22(17)18/h1-3,5-7,9,11-14,16,19H,4,8,10,15H2
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n/an/a 9n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity determined by ability to displace [3H]-R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit


Bioorg Med Chem Lett 7: 2551-2556 (1997)


Article DOI: 10.1016/S0960-894X(97)10016-6
BindingDB Entry DOI: 10.7270/Q2MW2H5C
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50421693
PNG
(CHEMBL174433)
Show SMILES CCc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
Show InChI InChI=1S/C15H20N4O2/c1-4-11-12(20-2)6-9(7-13(11)21-3)5-10-8-18-15(17)19-14(10)16/h6-8H,4-5H2,1-3H3,(H4,16,17,18,19)
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n/an/a 9.90n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase of Escherichia coli


J Med Chem 24: 933-41 (1982)


BindingDB Entry DOI: 10.7270/Q2SF2XGF
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50097696
PNG
(CHEMBL3590192)
Show SMILES CC(C)N(CCNC(=O)c1ccc2CN(CCc2c1)S(=O)(=O)c1ccc(C)cc1)Cc1ccc(Cl)cc1
Show InChI InChI=1S/C29H34ClN3O3S/c1-21(2)32(19-23-6-10-27(30)11-7-23)17-15-31-29(34)25-8-9-26-20-33(16-14-24(26)18-25)37(35,36)28-12-4-22(3)5-13-28/h4-13,18,21H,14-17,19-20H2,1-3H3,(H,31,34)
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n/an/a 10n/an/an/an/an/an/a



University of Kansas Specialized Chemistry Center

Curated by ChEMBL


Assay Description
Antagonist activity against HA-tagged human recombinant kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS bi...


Bioorg Med Chem 23: 3948-56 (2015)


Article DOI: 10.1016/j.bmc.2014.12.033
BindingDB Entry DOI: 10.7270/Q2R49SJX
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase


(Homo sapiens (Human))
BDBM15339
PNG
(6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methyl-qui...)
Show SMILES Cc1c(nc2ccc(F)cc2c1C(O)=O)-c1ccc(cc1)-c1ccccc1F
Show InChI InChI=1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28)
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n/an/a 10n/an/an/an/an/an/a



Institut Pasteur

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHODH


J Med Chem 58: 5579-98 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00606
BindingDB Entry DOI: 10.7270/Q20V8FJT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Escherichia coli)
BDBM50421687
PNG
(CHEMBL173901)
Show SMILES CCCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
Show InChI InChI=1S/C17H24N4O3/c1-4-5-6-24-15-13(22-2)8-11(9-14(15)23-3)7-12-10-20-17(19)21-16(12)18/h8-10H,4-7H2,1-3H3,(H4,18,19,20,21)
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n/an/a 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase of Escherichia coli


J Med Chem 24: 933-41 (1982)


BindingDB Entry DOI: 10.7270/Q2SF2XGF
More data for this
Ligand-Target Pair
Progesterone receptor


(Oryctolagus cuniculus)
BDBM50290362
PNG
(7-(2-Chloro-benzyl)-1-(4-fluoro-phenyl)-4,5,6,7-te...)
Show SMILES Fc1ccc(cc1)-n1nc(C=O)c2CCCC(Cc3ccccc3Cl)c12
Show InChI InChI=1S/C21H18ClFN2O/c22-19-7-2-1-4-14(19)12-15-5-3-6-18-20(13-26)24-25(21(15)18)17-10-8-16(23)9-11-17/h1-2,4,7-11,13,15H,3,5-6,12H2
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n/an/a 11n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity determined by ability to displace [3H]-R5020 radioligand using uterine progesterone receptor obtained from estrogen-primed rabbit


Bioorg Med Chem Lett 7: 2551-2556 (1997)


Article DOI: 10.1016/S0960-894X(97)10016-6
BindingDB Entry DOI: 10.7270/Q2MW2H5C
More data for this
Ligand-Target Pair
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