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13 similar compounds to monomer 50134793

Compile data set for download or QSAR
Wt: 449.5
BDBM50053371
Wt: 541.8
BDBM50041477
Wt: 371.4
BDBM50083701
Wt: 436.4
BDBM50053369
Wt: 917.9
BDBM50053382
Wt: 1002.1
BDBM50053385
Wt: 321.3
BDBM50134790
Wt: 334.3
BDBM50134789
Wt: 560.7
BDBM50134791
Wt: 428.5
BDBM50177703
Wt: 401.3
BDBM50177706
Wt: 324.4
BDBM50174229
Wt: 310.3
BDBM50174230

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 27 hits for monomerid = 50053371,50041477,50083701,50053369,50053382,50053385,50134790,50134789,50134791,50177703,50177706,50174229,50174230   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50053382
PNG
(CHEMBL3318837)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(OC(=O)CCCCCCCCC(=O)OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C52H60Cl2F2N2O6/c53-43-21-17-41(18-22-43)51(29-35-57(36-30-51)33-7-9-47(59)39-13-25-45(55)26-14-39)63-49(61)11-5-3-1-2-4-6-12-50(62)64-52(42-19-23-44(54)24-20-42)31-37-58(38-32-52)34-8-10-48(60)40-15-27-46(56)28-16-40/h13-28H,1-12,29-38H2
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15n/an/an/an/an/an/an/an/a



Friedrich-Alexander University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2long receptor stably expressed in CHO cell membranes by competitive binding assay


Bioorg Med Chem Lett 24: 3753-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.079
BindingDB Entry DOI: 10.7270/Q2FF3V0M
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50053382
PNG
(CHEMBL3318837)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(OC(=O)CCCCCCCCC(=O)OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C52H60Cl2F2N2O6/c53-43-21-17-41(18-22-43)51(29-35-57(36-30-51)33-7-9-47(59)39-13-25-45(55)26-14-39)63-49(61)11-5-3-1-2-4-6-12-50(62)64-52(42-19-23-44(54)24-20-42)31-37-58(38-32-52)34-8-10-48(60)40-15-27-46(56)28-16-40/h13-28H,1-12,29-38H2
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31n/an/an/an/an/an/an/an/a



Friedrich-Alexander University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2short receptor stably expressed in CHO cell membranes by competitive binding assay


Bioorg Med Chem Lett 24: 3753-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.079
BindingDB Entry DOI: 10.7270/Q2FF3V0M
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50053382
PNG
(CHEMBL3318837)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(OC(=O)CCCCCCCCC(=O)OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C52H60Cl2F2N2O6/c53-43-21-17-41(18-22-43)51(29-35-57(36-30-51)33-7-9-47(59)39-13-25-45(55)26-14-39)63-49(61)11-5-3-1-2-4-6-12-50(62)64-52(42-19-23-44(54)24-20-42)31-37-58(38-32-52)34-8-10-48(60)40-15-27-46(56)28-16-40/h13-28H,1-12,29-38H2
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39n/an/an/an/an/an/an/an/a



Friedrich-Alexander University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D3 receptor stably expressed in CHO cell membranes by competitive binding assay


Bioorg Med Chem Lett 24: 3753-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.079
BindingDB Entry DOI: 10.7270/Q2FF3V0M
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50053385
PNG
(CHEMBL3318840)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(OC(=O)CCCCCCCCCCCCCCC(=O)OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C58H72Cl2F2N2O6/c59-49-27-23-47(24-28-49)57(35-41-63(42-36-57)39-13-15-53(65)45-19-31-51(61)32-20-45)69-55(67)17-11-9-7-5-3-1-2-4-6-8-10-12-18-56(68)70-58(48-25-29-50(60)30-26-48)37-43-64(44-38-58)40-14-16-54(66)46-21-33-52(62)34-22-46/h19-34H,1-18,35-44H2
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140n/an/an/an/an/an/an/an/a



Friedrich-Alexander University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2long receptor stably expressed in CHO cell membranes by competitive binding assay


Bioorg Med Chem Lett 24: 3753-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.079
BindingDB Entry DOI: 10.7270/Q2FF3V0M
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50053385
PNG
(CHEMBL3318840)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(OC(=O)CCCCCCCCCCCCCCC(=O)OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C58H72Cl2F2N2O6/c59-49-27-23-47(24-28-49)57(35-41-63(42-36-57)39-13-15-53(65)45-19-31-51(61)32-20-45)69-55(67)17-11-9-7-5-3-1-2-4-6-8-10-12-18-56(68)70-58(48-25-29-50(60)30-26-48)37-43-64(44-38-58)40-14-16-54(66)46-21-33-52(62)34-22-46/h19-34H,1-18,35-44H2
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220n/an/an/an/an/an/an/an/a



Friedrich-Alexander University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D3 receptor stably expressed in CHO cell membranes by competitive binding assay


Bioorg Med Chem Lett 24: 3753-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.079
BindingDB Entry DOI: 10.7270/Q2FF3V0M
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50053385
PNG
(CHEMBL3318840)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(OC(=O)CCCCCCCCCCCCCCC(=O)OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C58H72Cl2F2N2O6/c59-49-27-23-47(24-28-49)57(35-41-63(42-36-57)39-13-15-53(65)45-19-31-51(61)32-20-45)69-55(67)17-11-9-7-5-3-1-2-4-6-8-10-12-18-56(68)70-58(48-25-29-50(60)30-26-48)37-43-64(44-38-58)40-14-16-54(66)46-21-33-52(62)34-22-46/h19-34H,1-18,35-44H2
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280n/an/an/an/an/an/an/an/a



Friedrich-Alexander University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D2short receptor stably expressed in CHO cell membranes by competitive binding assay


Bioorg Med Chem Lett 24: 3753-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.079
BindingDB Entry DOI: 10.7270/Q2FF3V0M
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50053382
PNG
(CHEMBL3318837)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(OC(=O)CCCCCCCCC(=O)OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C52H60Cl2F2N2O6/c53-43-21-17-41(18-22-43)51(29-35-57(36-30-51)33-7-9-47(59)39-13-25-45(55)26-14-39)63-49(61)11-5-3-1-2-4-6-12-50(62)64-52(42-19-23-44(54)24-20-42)31-37-58(38-32-52)34-8-10-48(60)40-15-27-46(56)28-16-40/h13-28H,1-12,29-38H2
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490n/an/an/an/an/an/an/an/a



Friedrich-Alexander University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D4.4 receptor stably expressed in CHO cell membranes by competitive binding assay


Bioorg Med Chem Lett 24: 3753-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.079
BindingDB Entry DOI: 10.7270/Q2FF3V0M
More data for this
Ligand-Target Pair
Dopamine D1 receptor


(Sus scrofa)
BDBM50053382
PNG
(CHEMBL3318837)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(OC(=O)CCCCCCCCC(=O)OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C52H60Cl2F2N2O6/c53-43-21-17-41(18-22-43)51(29-35-57(36-30-51)33-7-9-47(59)39-13-25-45(55)26-14-39)63-49(61)11-5-3-1-2-4-6-12-50(62)64-52(42-19-23-44(54)24-20-42)31-37-58(38-32-52)34-8-10-48(60)40-15-27-46(56)28-16-40/h13-28H,1-12,29-38H2
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1.40E+3n/an/an/an/an/an/an/an/a



Friedrich-Alexander University

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from porcine striatal membranes D1 receptor by competitive binding assay


Bioorg Med Chem Lett 24: 3753-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.079
BindingDB Entry DOI: 10.7270/Q2FF3V0M
More data for this
Ligand-Target Pair
D(4) dopamine receptor


(Homo sapiens (Human))
BDBM50053385
PNG
(CHEMBL3318840)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(OC(=O)CCCCCCCCCCCCCCC(=O)OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C58H72Cl2F2N2O6/c59-49-27-23-47(24-28-49)57(35-41-63(42-36-57)39-13-15-53(65)45-19-31-51(61)32-20-45)69-55(67)17-11-9-7-5-3-1-2-4-6-8-10-12-18-56(68)70-58(48-25-29-50(60)30-26-48)37-43-64(44-38-58)40-14-16-54(66)46-21-33-52(62)34-22-46/h19-34H,1-18,35-44H2
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1.40E+3n/an/an/an/an/an/an/an/a



Friedrich-Alexander University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human D4.4 receptor stably expressed in CHO cell membranes by competitive binding assay


Bioorg Med Chem Lett 24: 3753-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.079
BindingDB Entry DOI: 10.7270/Q2FF3V0M
More data for this
Ligand-Target Pair
Dopamine D1 receptor


(Sus scrofa)
BDBM50053385
PNG
(CHEMBL3318840)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(OC(=O)CCCCCCCCCCCCCCC(=O)OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C58H72Cl2F2N2O6/c59-49-27-23-47(24-28-49)57(35-41-63(42-36-57)39-13-15-53(65)45-19-31-51(61)32-20-45)69-55(67)17-11-9-7-5-3-1-2-4-6-8-10-12-18-56(68)70-58(48-25-29-50(60)30-26-48)37-43-64(44-38-58)40-14-16-54(66)46-21-33-52(62)34-22-46/h19-34H,1-18,35-44H2
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6.80E+3n/an/an/an/an/an/an/an/a



Friedrich-Alexander University

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from porcine striatal membranes D1 receptor by competitive binding assay


Bioorg Med Chem Lett 24: 3753-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.079
BindingDB Entry DOI: 10.7270/Q2FF3V0M
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50134789
PNG
(CHEMBL3753714)
Show SMILES CC(C)n1nc(-c2cc(Cc3ccccc3)on2)c2c(N)ncnc12
Show InChI InChI=1S/C18H18N6O/c1-11(2)24-18-15(17(19)20-10-21-18)16(22-24)14-9-13(25-23-14)8-12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3,(H2,19,20,21)
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n/an/a 241n/an/an/an/an/an/a



Korea Institute of Science and Technology (KIST)

Curated by ChEMBL


Assay Description
Inhibition of human wild type RET by radiometric assay in presence of [gamma-33P]-ATP


J Med Chem 59: 358-73 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01522
BindingDB Entry DOI: 10.7270/Q2VD719M
More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Klebsiella pneumoniae)
BDBM50174229
PNG
(CHEMBL3808678)
Show SMILES Cc1ccccc1NC(=O)CSc1nnc([nH]1)-c1ccccc1
Show InChI InChI=1S/C17H16N4OS/c1-12-7-5-6-10-14(12)18-15(22)11-23-17-19-16(20-21-17)13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H,18,22)(H,19,20,21)
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n/an/a 190n/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Mixed type inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells assessed as hydrolysis of c...


ACS Med Chem Lett 7: 413-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00495
BindingDB Entry DOI: 10.7270/Q2GQ70PT
More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Klebsiella pneumoniae)
BDBM50174230
PNG
(CHEMBL3809713)
Show SMILES O=C(CSc1nnc([nH]1)-c1ccccc1)Nc1ccccc1
Show InChI InChI=1S/C16H14N4OS/c21-14(17-13-9-5-2-6-10-13)11-22-16-18-15(19-20-16)12-7-3-1-4-8-12/h1-10H,11H2,(H,17,21)(H,18,19,20)
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n/an/a 170n/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Mixed type inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells assessed as hydrolysis of c...


ACS Med Chem Lett 7: 413-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00495
BindingDB Entry DOI: 10.7270/Q2GQ70PT
More data for this
Ligand-Target Pair
Segment polarity protein dishevelled homolog DVL-1


(Homo sapiens (Human))
BDBM50177703
PNG
(CHEMBL3814879)
Show SMILES Cc1nc(cs1)-c1ccc2N(CCc2c1)S(=O)(=O)c1ccc(CCC(O)=O)cc1
Show InChI InChI=1S/C21H20N2O4S2/c1-14-22-19(13-28-14)16-5-8-20-17(12-16)10-11-23(20)29(26,27)18-6-2-15(3-7-18)4-9-21(24)25/h2-3,5-8,12-13H,4,9-11H2,1H3,(H,24,25)
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n/an/an/a 3.20n/an/an/an/an/a



Yonsei University

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged Dvl-1 PDZ domain (247 to 337 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as dissociat...


Bioorg Med Chem 24: 3259-66 (2016)


Article DOI: 10.1016/j.bmc.2016.03.026
BindingDB Entry DOI: 10.7270/Q2N58P84
More data for this
Ligand-Target Pair
Segment polarity protein dishevelled homolog DVL-1


(Homo sapiens (Human))
BDBM50177706
PNG
(CHEMBL3814441)
Show SMILES COC(=O)CN1C(=O)S\C(=C\c2ccc(o2)-c2cccc(C(O)=O)c2C)C1=O
Show InChI InChI=1S/C19H15NO7S/c1-10-12(4-3-5-13(10)18(23)24)14-7-6-11(27-14)8-15-17(22)20(19(25)28-15)9-16(21)26-2/h3-8H,9H2,1-2H3,(H,23,24)/b15-8+
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n/an/an/a 1.20n/an/an/an/an/a



Yonsei University

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged Dvl-1 PDZ domain (247 to 337 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as dissociat...


Bioorg Med Chem 24: 3259-66 (2016)


Article DOI: 10.1016/j.bmc.2016.03.026
BindingDB Entry DOI: 10.7270/Q2N58P84
More data for this
Ligand-Target Pair
Segment polarity protein dishevelled homolog DVL-1


(Homo sapiens (Human))
BDBM50177706
PNG
(CHEMBL3814441)
Show SMILES COC(=O)CN1C(=O)S\C(=C\c2ccc(o2)-c2cccc(C(O)=O)c2C)C1=O
Show InChI InChI=1S/C19H15NO7S/c1-10-12(4-3-5-13(10)18(23)24)14-7-6-11(27-14)8-15-17(22)20(19(25)28-15)9-16(21)26-2/h3-8H,9H2,1-2H3,(H,23,24)/b15-8+
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n/an/an/a 2.51E+5n/an/an/an/an/a



Yonsei University

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged Dvl-1 PDZ domain (247 to 337 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) by SPR analysis


Bioorg Med Chem 24: 3259-66 (2016)


Article DOI: 10.1016/j.bmc.2016.03.026
BindingDB Entry DOI: 10.7270/Q2N58P84
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50134790
PNG
(CHEMBL3754247)
Show SMILES CC(C)n1nc(-c2cc(on2)-c2ccccn2)c2c(N)ncnc12
Show InChI InChI=1S/C16H15N7O/c1-9(2)23-16-13(15(17)19-8-20-16)14(21-23)11-7-12(24-22-11)10-5-3-4-6-18-10/h3-9H,1-2H3,(H2,17,19,20)
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n/an/a 910n/an/an/an/an/an/a



Korea Institute of Science and Technology (KIST)

Curated by ChEMBL


Assay Description
Inhibition of human wild type RET by radiometric assay in presence of [gamma-33P]-ATP


J Med Chem 59: 358-73 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01522
BindingDB Entry DOI: 10.7270/Q2VD719M
More data for this
Ligand-Target Pair
Ephrin type-B receptor 4


(Homo sapiens (Human))
BDBM50134791
PNG
(CHEMBL3734863)
Show SMILES C[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1/C35H48N2O4/c1-21(8-13-32(39)37-31(33(40)41)18-22-20-36-30-7-5-4-6-25(22)30)27-11-12-28-26-10-9-23-19-24(38)14-16-34(23,2)29(26)15-17-35(27,28)3/h4-7,9,20-21,24,26-29,31,36,38H,8,10-19H2,1-3H3,(H,37,39)(H,40,41)/t21-,24+,26+,27-,28+,29+,31+,34+,35-/s2
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n/an/a 2.90E+3n/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Displacement of biotinylated ephrin-B1-Fc from EphB4 (unknown origin) preincubated for 1 hr followed by biotinylated-ephrin-B1-Fc addition measured a...


Eur J Med Chem 103: 312-24 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.048
BindingDB Entry DOI: 10.7270/Q2KW5HWM
More data for this
Ligand-Target Pair
Ephrin type-B receptor 3 (EPHB3)


(Homo sapiens (Human))
BDBM50134791
PNG
(CHEMBL3734863)
Show SMILES C[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1/C35H48N2O4/c1-21(8-13-32(39)37-31(33(40)41)18-22-20-36-30-7-5-4-6-25(22)30)27-11-12-28-26-10-9-23-19-24(38)14-16-34(23,2)29(26)15-17-35(27,28)3/h4-7,9,20-21,24,26-29,31,36,38H,8,10-19H2,1-3H3,(H,37,39)(H,40,41)/t21-,24+,26+,27-,28+,29+,31+,34+,35-/s2
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n/an/a 3.90E+3n/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Displacement of biotinylated ephrin-B1-Fc from EphB3 (unknown origin) preincubated for 1 hr followed by biotinylated-ephrin-B1-Fc addition measured a...


Eur J Med Chem 103: 312-24 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.048
BindingDB Entry DOI: 10.7270/Q2KW5HWM
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50134790
PNG
(CHEMBL3754247)
Show SMILES CC(C)n1nc(-c2cc(on2)-c2ccccn2)c2c(N)ncnc12
Show InChI InChI=1S/C16H15N7O/c1-9(2)23-16-13(15(17)19-8-20-16)14(21-23)11-7-12(24-22-11)10-5-3-4-6-18-10/h3-9H,1-2H3,(H2,17,19,20)
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n/an/a 5.88E+3n/an/an/an/an/an/a



Korea Institute of Science and Technology (KIST)

Curated by ChEMBL


Assay Description
Inhibition of human Ret V804M mutant by radiometric assay in presence of [gamma-33P]-ATP


J Med Chem 59: 358-73 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01522
BindingDB Entry DOI: 10.7270/Q2VD719M
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50134789
PNG
(CHEMBL3753714)
Show SMILES CC(C)n1nc(-c2cc(Cc3ccccc3)on2)c2c(N)ncnc12
Show InChI InChI=1S/C18H18N6O/c1-11(2)24-18-15(17(19)20-10-21-18)16(22-24)14-9-13(25-23-14)8-12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3,(H2,19,20,21)
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n/an/a 1.99E+3n/an/an/an/an/an/a



Korea Institute of Science and Technology (KIST)

Curated by ChEMBL


Assay Description
Inhibition of human Ret V804M mutant by radiometric assay in presence of [gamma-33P]-ATP


J Med Chem 59: 358-73 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01522
BindingDB Entry DOI: 10.7270/Q2VD719M
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50083701
PNG
(CHEMBL3423118)
Show SMILES CCOC(=O)c1cc(nn1C)-c1cccc(OC(=O)NC2CCCCC2)c1
Show InChI InChI=1S/C20H25N3O4/c1-3-26-19(24)18-13-17(22-23(18)2)14-8-7-11-16(12-14)27-20(25)21-15-9-5-4-6-10-15/h7-8,11-13,15H,3-6,9-10H2,1-2H3,(H,21,25)
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n/an/a 227n/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate after 30 mins by fluorescence assay


Eur J Med Chem 97: 289-305 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.064
BindingDB Entry DOI: 10.7270/Q29S1SR3
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50053371
PNG
(CHEMBL3329232)
Show SMILES CN(C)C(C(=O)Nc1ccc2[nH]nc(-c3cccc(c3)S(N)(=O)=O)c2c1)c1ccccc1
Show InChI InChI=1/C23H23N5O3S/c1-28(2)22(15-7-4-3-5-8-15)23(29)25-17-11-12-20-19(14-17)21(27-26-20)16-9-6-10-18(13-16)32(24,30)31/h3-14,22H,1-2H3,(H,25,29)(H,26,27)(H2,24,30,31)
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n/an/a 12n/an/an/an/an/an/a



University Health Network

Curated by ChEMBL


Assay Description
Inhibition of SUMO-tagged human TTK (1-275 residues) compound pre-incubated for 15 mins prior ATP addition by MBP-based assay


Bioorg Med Chem 22: 4968-97 (2014)


Article DOI: 10.1016/j.bmc.2014.06.027
BindingDB Entry DOI: 10.7270/Q2K35WB2
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50053369
PNG
(CHEMBL3330403)
Show SMILES CO[C@@H](C(=O)Nc1ccc2[nH]nc(-c3cccc(c3)S(N)(=O)=O)c2c1)c1ccccc1
Show InChI InChI=1/C22H20N4O4S/c1-30-21(14-6-3-2-4-7-14)22(27)24-16-10-11-19-18(13-16)20(26-25-19)15-8-5-9-17(12-15)31(23,28)29/h2-13,21H,1H3,(H,24,27)(H,25,26)(H2,23,28,29)/t21-/s2
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n/an/a 30n/an/an/an/an/an/a



University Health Network

Curated by ChEMBL


Assay Description
Inhibition of SUMO-tagged human TTK (1-275 residues) compound pre-incubated for 15 mins prior ATP addition by MBP-based assay


Bioorg Med Chem 22: 4968-97 (2014)


Article DOI: 10.1016/j.bmc.2014.06.027
BindingDB Entry DOI: 10.7270/Q2K35WB2
More data for this
Ligand-Target Pair
Segment polarity protein dishevelled homolog DVL-1


(Homo sapiens (Human))
BDBM50177703
PNG
(CHEMBL3814879)
Show SMILES Cc1nc(cs1)-c1ccc2N(CCc2c1)S(=O)(=O)c1ccc(CCC(O)=O)cc1
Show InChI InChI=1S/C21H20N2O4S2/c1-14-22-19(13-28-14)16-5-8-20-17(12-16)10-11-23(20)29(26,27)18-6-2-15(3-7-18)4-9-21(24)25/h2-3,5-8,12-13H,4,9-11H2,1H3,(H,24,25)
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n/an/an/a 6.24E+4n/an/an/an/an/a



Yonsei University

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged Dvl-1 PDZ domain (247 to 337 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) by SPR analysis


Bioorg Med Chem 24: 3259-66 (2016)


Article DOI: 10.1016/j.bmc.2016.03.026
BindingDB Entry DOI: 10.7270/Q2N58P84
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50041477
PNG
(CHEMBL3357422)
Show SMILES CC(C)c1cnn(c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C28H23Cl3N2O3/c1-17(2)22-15-32-33(27-23(29)7-4-8-24(27)30)26(22)16-36-21-12-11-19(25(31)14-21)10-9-18-5-3-6-20(13-18)28(34)35/h3-15,17H,16H2,1-2H3,(H,34,35)/b10-9+
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n/an/an/an/a 42n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at FXR (unknown origin) assessed as ligand-mediated interaction of the SRC1 peptide with protein LBD by FRET assay


Bioorg Med Chem Lett 25: 280-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.050
BindingDB Entry DOI: 10.7270/Q2BV7J86
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))
BDBM50041477
PNG
(CHEMBL3357422)
Show SMILES CC(C)c1cnn(c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C28H23Cl3N2O3/c1-17(2)22-15-32-33(27-23(29)7-4-8-24(27)30)26(22)16-36-21-12-11-19(25(31)14-21)10-9-18-5-3-6-20(13-18)28(34)35/h3-15,17H,16H2,1-2H3,(H,34,35)/b10-9+
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n/an/an/an/a 20n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at FXR (unknown origin) transfected into african green monkey CV1 cells assessed as ligand-mediated transcription by luciferase repo...


Bioorg Med Chem Lett 25: 280-4 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.050
BindingDB Entry DOI: 10.7270/Q2BV7J86
More data for this
Ligand-Target Pair