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Compile Data Set for Download or QSAR

Found 294 hits with Last Name = 'yang' and Initial = 'jj'   
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
Protein cereblon


(Homo sapiens (Human))
BDBM50586185
PNG
(CHEMBL5090416)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1nc(Nc2ccc(cc2)C(=O)NCCCN2CCN(CC2)c2ccc(cc2)C2CCC(=O)NC2=O)nc2[nH]ccc12
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n/an/a 0.0200n/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to CRBN (unknown origin) measured by Fluorescent Polarization assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00650
BindingDB Entry DOI: 10.7270/Q2D79GBF
More data for this
Ligand-Target Pair
Protein cereblon


(Homo sapiens (Human))
BDBM50586179
PNG
(CHEMBL4744617)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1nc(Nc2ccc(cc2)C(=O)NCCN2CCN(CC2)c2ccc3C(=O)N(C4CCC(=O)NC4=O)C(=O)c3c2)nc2[nH]ccc12
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n/an/a 0.310n/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to CRBN (unknown origin) measured by Fluorescent Polarization assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00650
BindingDB Entry DOI: 10.7270/Q2D79GBF
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50520104
PNG
(CHEMBL4535971)
Show SMILES C\C=C\c1nnn(Cc2ccc(cc2)C(F)(F)F)c1C(=O)N[C@@H](C)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C23H21F3N4O3/c1-3-4-19-20(21(31)27-14(2)16-7-9-17(10-8-16)22(32)33)30(29-28-19)13-15-5-11-18(12-6-15)23(24,25)26/h3-12,14H,13H2,1-2H3,(H,27,31)(H,32,33)/b4-3+/t14-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human EP4 transfected in human HEK293 cells co transfected with SmBit-beta-arrestin. assessed as reduction in PGE2 induced-beta-arresti...


J Med Chem 63: 569-590 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01269
BindingDB Entry DOI: 10.7270/Q2N58QRT
More data for this
Ligand-Target Pair
Protein cereblon


(Homo sapiens (Human))
BDBM50586184
PNG
(CHEMBL5078429)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1nc(Nc2ccc(cc2)C(=O)NCCN2CCN(CC2)c2ccc(cc2)C2CCC(=O)NC2=O)nc2[nH]ccc12
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n/an/a 0.450n/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to CRBN (unknown origin) measured by Fluorescent Polarization assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00650
BindingDB Entry DOI: 10.7270/Q2D79GBF
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50339608
PNG
(3-(1-Amino-1-methylethyl)-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CC(C)(N)c1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H29F3N4O3/c1-28(2,33)19-11-18(12-20(15-19)29(30,31)32)27(38)35-21-5-3-16-4-6-22(14-17(16)13-21)39-24-9-10-34-26-23(24)7-8-25(37)36-26/h4,6,9-12,14-15,21H,3,5,7-8,13,33H2,1-2H3,(H,35,38)(H,34,36,37)/t21-/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of RET


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Protein cereblon


(Homo sapiens (Human))
BDBM50586180
PNG
(CHEMBL5082689)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1nc(Nc2ccc(cc2)C(=O)NCCCCNc2cccc(c2)C2CCC(=O)NC2=O)nc2[nH]ccc12
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n/an/a 1.10n/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to CRBN (unknown origin) measured by Fluorescent Polarization assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00650
BindingDB Entry DOI: 10.7270/Q2D79GBF
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50339609
PNG
(3-[(Dimethylamino)methyl]-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CN(C)Cc1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H29F3N4O3/c1-36(2)16-17-11-20(13-21(12-17)29(30,31)32)28(38)34-22-5-3-18-4-6-23(15-19(18)14-22)39-25-9-10-33-27-24(25)7-8-26(37)35-27/h4,6,9-13,15,22H,3,5,7-8,14,16H2,1-2H3,(H,34,38)(H,33,35,37)/t22-/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl1


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50520069
PNG
(CHEMBL4457944)
Show SMILES C[C@H](NC(=O)c1c(nnn1CCOc1cccc(c1)C(F)(F)F)-c1ccccc1)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C27H23F3N4O4/c1-17(18-10-12-20(13-11-18)26(36)37)31-25(35)24-23(19-6-3-2-4-7-19)32-33-34(24)14-15-38-22-9-5-8-21(16-22)27(28,29)30/h2-13,16-17H,14-15H2,1H3,(H,31,35)(H,36,37)/t17-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins follow...


J Med Chem 63: 569-590 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01269
BindingDB Entry DOI: 10.7270/Q2N58QRT
More data for this
Ligand-Target Pair
Protein cereblon


(Homo sapiens (Human))
BDBM50586176
PNG
(CHEMBL4742130)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1nc(Nc2ccc(cc2)C(=O)NCCCCNc2cccc3C(=O)N(C4CCC(=O)NC4=O)C(=O)c23)nc2[nH]ccc12
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n/an/a 1.60n/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to CRBN (unknown origin) measured by Fluorescent Polarization assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00650
BindingDB Entry DOI: 10.7270/Q2D79GBF
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50339609
PNG
(3-[(Dimethylamino)methyl]-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CN(C)Cc1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H29F3N4O3/c1-36(2)16-17-11-20(13-21(12-17)29(30,31)32)28(38)34-22-5-3-18-4-6-23(15-19(18)14-22)39-25-9-10-33-27-24(25)7-8-26(37)35-27/h4,6,9-13,15,22H,3,5,7-8,14,16H2,1-2H3,(H,34,38)(H,33,35,37)/t22-/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of RET


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50339609
PNG
(3-[(Dimethylamino)methyl]-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CN(C)Cc1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H29F3N4O3/c1-36(2)16-17-11-20(13-21(12-17)29(30,31)32)28(38)34-22-5-3-18-4-6-23(15-19(18)14-22)39-25-9-10-33-27-24(25)7-8-26(37)35-27/h4,6,9-13,15,22H,3,5,7-8,14,16H2,1-2H3,(H,34,38)(H,33,35,37)/t22-/m1/s1
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n/an/a 2.20n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-Raf


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50339608
PNG
(3-(1-Amino-1-methylethyl)-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CC(C)(N)c1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H29F3N4O3/c1-28(2,33)19-11-18(12-20(15-19)29(30,31)32)27(38)35-21-5-3-16-4-6-22(14-17(16)13-21)39-24-9-10-34-26-23(24)7-8-25(37)36-26/h4,6,9-12,14-15,21H,3,5,7-8,13,33H2,1-2H3,(H,35,38)(H,34,36,37)/t21-/m1/s1
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n/an/a 2.5n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-Raf


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Discoidin domain-containing receptor 2


(Homo sapiens (Human))
BDBM50339609
PNG
(3-[(Dimethylamino)methyl]-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CN(C)Cc1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H29F3N4O3/c1-36(2)16-17-11-20(13-21(12-17)29(30,31)32)28(38)34-22-5-3-18-4-6-23(15-19(18)14-22)39-25-9-10-33-27-24(25)7-8-26(37)35-27/h4,6,9-13,15,22H,3,5,7-8,14,16H2,1-2H3,(H,34,38)(H,33,35,37)/t22-/m1/s1
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n/an/a 2.60n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of DDR2


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50520101
PNG
(CHEMBL4439228)
Show SMILES C[C@H](NC(=O)c1c(nnn1CCOc1ccc(F)cc1)-c1ccccc1)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C26H23FN4O4/c1-17(18-7-9-20(10-8-18)26(33)34)28-25(32)24-23(19-5-3-2-4-6-19)29-30-31(24)15-16-35-22-13-11-21(27)12-14-22/h2-14,17H,15-16H2,1H3,(H,28,32)(H,33,34)/t17-/m0/s1
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n/an/a 3.10n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins follow...


J Med Chem 63: 569-590 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01269
BindingDB Entry DOI: 10.7270/Q2N58QRT
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50339615
PNG
((2S)-7-({2-[(Cyclopropylcarbonyl)amino]pyridin-4-y...)
Show SMILES CN(C)Cc1cc(NC(=O)[C@H]2CCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3C2)cc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C30H31F3N4O3/c1-37(2)17-18-11-23(30(31,32)33)15-24(12-18)35-29(39)21-6-3-19-7-8-25(14-22(19)13-21)40-26-9-10-34-27(16-26)36-28(38)20-4-5-20/h7-12,14-16,20-21H,3-6,13,17H2,1-2H3,(H,35,39)(H,34,36,38)/t21-/m0/s1
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n/an/a 3.30n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-Raf assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Protein cereblon


(Homo sapiens (Human))
BDBM50586177
PNG
(CHEMBL5090604)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1nc(Nc2ccc(cc2)C(=O)NCCCCOc2cccc3C(=O)N(C4CCC(=O)NC4=O)C(=O)c23)nc2[nH]ccc12
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n/an/a 3.80n/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to CRBN (unknown origin) measured by Fluorescent Polarization assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00650
BindingDB Entry DOI: 10.7270/Q2D79GBF
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50339608
PNG
(3-(1-Amino-1-methylethyl)-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CC(C)(N)c1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H29F3N4O3/c1-28(2,33)19-11-18(12-20(15-19)29(30,31)32)27(38)35-21-5-3-16-4-6-22(14-17(16)13-21)39-24-9-10-34-26-23(24)7-8-25(37)36-26/h4,6,9-12,14-15,21H,3,5,7-8,13,33H2,1-2H3,(H,35,38)(H,34,36,37)/t21-/m1/s1
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n/an/a 4.20n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild-type B-Raf


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50339613
PNG
((2S)-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]...)
Show SMILES NCc1cc(NC(=O)[C@H]2CCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3C2)cc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C28H27F3N4O3/c29-28(30,31)21-9-16(15-32)10-22(13-21)34-27(37)19-4-1-17-5-6-23(12-20(17)11-19)38-24-7-8-33-25(14-24)35-26(36)18-2-3-18/h5-10,12-14,18-19H,1-4,11,15,32H2,(H,34,37)(H,33,35,36)/t19-/m0/s1
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n/an/a 4.5n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-Raf assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50339616
PNG
(7-({2-[(Cyclopropylcarbonyl)amino]pyridin-4-yl}oxy...)
Show SMILES CC(C)NCc1cc(NC(=O)C2CCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3C2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C31H33F3N4O3/c1-18(2)36-17-19-11-24(31(32,33)34)15-25(12-19)37-30(40)22-6-3-20-7-8-26(14-23(20)13-22)41-27-9-10-35-28(16-27)38-29(39)21-4-5-21/h7-12,14-16,18,21-22,36H,3-6,13,17H2,1-2H3,(H,37,40)(H,35,38,39)
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n/an/a 4.60n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-Raf assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50520098
PNG
(CHEMBL4548291)
Show SMILES C[C@H](NC(=O)c1c(nnn1Cc1ccc(cc1)C(F)(F)F)-c1ccc(C)s1)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C25H21F3N4O3S/c1-14-3-12-20(36-14)21-22(23(33)29-15(2)17-6-8-18(9-7-17)24(34)35)32(31-30-21)13-16-4-10-19(11-5-16)25(26,27)28/h3-12,15H,13H2,1-2H3,(H,29,33)(H,34,35)/t15-/m0/s1
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n/an/a 4.60n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins follow...


J Med Chem 63: 569-590 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01269
BindingDB Entry DOI: 10.7270/Q2N58QRT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50339609
PNG
(3-[(Dimethylamino)methyl]-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CN(C)Cc1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H29F3N4O3/c1-36(2)16-17-11-20(13-21(12-17)29(30,31)32)28(38)34-22-5-3-18-4-6-23(15-19(18)14-22)39-25-9-10-33-27-24(25)7-8-26(37)35-27/h4,6,9-13,15,22H,3,5,7-8,14,16H2,1-2H3,(H,34,38)(H,33,35,37)/t22-/m1/s1
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n/an/a 4.70n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild-type B-Raf


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50520104
PNG
(CHEMBL4535971)
Show SMILES C\C=C\c1nnn(Cc2ccc(cc2)C(F)(F)F)c1C(=O)N[C@@H](C)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C23H21F3N4O3/c1-3-4-19-20(21(31)27-14(2)16-7-9-17(10-8-16)22(32)33)30(29-28-19)13-15-5-11-18(12-6-15)23(24,25)26/h3-12,14H,13H2,1-2H3,(H,27,31)(H,32,33)/b4-3+/t14-/m0/s1
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n/an/a 5.20n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human EP4 transfected in human HEK293 cells co transfected with CRE-luciferase assessed as reduction in PGE2-induced luciferase express...


J Med Chem 63: 569-590 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01269
BindingDB Entry DOI: 10.7270/Q2N58QRT
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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n/an/a 6n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-Raf


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50339611
PNG
((2S)-7-{[2-(acetylamino)pyridin-4-yl]oxy}-N-[3-(am...)
Show SMILES CC(=O)Nc1cc(Oc2ccc3CC[C@@H](Cc3c2)C(=O)Nc2cc(CN)cc(c2)C(F)(F)F)ccn1 |r|
Show InChI InChI=1S/C26H25F3N4O3/c1-15(34)32-24-13-23(6-7-31-24)36-22-5-4-17-2-3-18(10-19(17)11-22)25(35)33-21-9-16(14-30)8-20(12-21)26(27,28)29/h4-9,11-13,18H,2-3,10,14,30H2,1H3,(H,33,35)(H,31,32,34)/t18-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-Raf assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50339614
PNG
((2R)-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]...)
Show SMILES NCc1cc(NC(=O)[C@@H]2CCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3C2)cc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C28H27F3N4O3/c29-28(30,31)21-9-16(15-32)10-22(13-21)34-27(37)19-4-1-17-5-6-23(12-20(17)11-19)38-24-7-8-33-25(14-24)35-26(36)18-2-3-18/h5-10,12-14,18-19H,1-4,11,15,32H2,(H,34,37)(H,33,35,36)/t19-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-Raf assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50520104
PNG
(CHEMBL4535971)
Show SMILES C\C=C\c1nnn(Cc2ccc(cc2)C(F)(F)F)c1C(=O)N[C@@H](C)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C23H21F3N4O3/c1-3-4-19-20(21(31)27-14(2)16-7-9-17(10-8-16)22(32)33)30(29-28-19)13-15-5-11-18(12-6-15)23(24,25)26/h3-12,14H,13H2,1-2H3,(H,27,31)(H,32,33)/b4-3+/t14-/m0/s1
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n/an/a 6.10n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins follow...


J Med Chem 63: 569-590 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01269
BindingDB Entry DOI: 10.7270/Q2N58QRT
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50339612
PNG
(CHEMBL1688868 | N-[3-(Aminomethyl)-5-(trifluoromet...)
Show SMILES NCc1cc(NC(=O)C2CCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3C2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C28H27F3N4O3/c29-28(30,31)21-9-16(15-32)10-22(13-21)34-27(37)19-4-1-17-5-6-23(12-20(17)11-19)38-24-7-8-33-25(14-24)35-26(36)18-2-3-18/h5-10,12-14,18-19H,1-4,11,15,32H2,(H,34,37)(H,33,35,36)
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n/an/a 6.20n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-Raf assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50339608
PNG
(3-(1-Amino-1-methylethyl)-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CC(C)(N)c1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H29F3N4O3/c1-28(2,33)19-11-18(12-20(15-19)29(30,31)32)27(38)35-21-5-3-16-4-6-22(14-17(16)13-21)39-24-9-10-34-26-23(24)7-8-25(37)36-26/h4,6,9-12,14-15,21H,3,5,7-8,13,33H2,1-2H3,(H,35,38)(H,34,36,37)/t21-/m1/s1
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n/an/a 6.20n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of KDR


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Discoidin domain-containing receptor 2


(Homo sapiens (Human))
BDBM50339608
PNG
(3-(1-Amino-1-methylethyl)-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CC(C)(N)c1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H29F3N4O3/c1-28(2,33)19-11-18(12-20(15-19)29(30,31)32)27(38)35-21-5-3-16-4-6-22(14-17(16)13-21)39-24-9-10-34-26-23(24)7-8-25(37)36-26/h4,6,9-12,14-15,21H,3,5,7-8,13,33H2,1-2H3,(H,35,38)(H,34,36,37)/t21-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of DDR2


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM119448
PNG
(US8686018, 107)
Show SMILES C[C@H](NC(=O)c1c(nn(C)c1Oc1cccc(c1)C(F)(F)F)C(F)F)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C22H18F5N3O4/c1-11(12-6-8-13(9-7-12)21(32)33)28-19(31)16-17(18(23)24)29-30(2)20(16)34-15-5-3-4-14(10-15)22(25,26)27/h3-11,18H,1-2H3,(H,28,31)(H,32,33)/t11-/m0/s1
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n/an/a 7.5n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins follow...


J Med Chem 63: 569-590 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01269
BindingDB Entry DOI: 10.7270/Q2N58QRT
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50520086
PNG
(CHEMBL4463343)
Show SMILES C[C@H](NC(=O)c1c(nnn1Cc1ccc(cc1)C(F)(F)F)-c1ccccc1)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C26H21F3N4O3/c1-16(18-9-11-20(12-10-18)25(35)36)30-24(34)23-22(19-5-3-2-4-6-19)31-32-33(23)15-17-7-13-21(14-8-17)26(27,28)29/h2-14,16H,15H2,1H3,(H,30,34)(H,35,36)/t16-/m0/s1
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n/an/a 8.5n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins follow...


J Med Chem 63: 569-590 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01269
BindingDB Entry DOI: 10.7270/Q2N58QRT
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50339623
PNG
(4-[3-(3-{[4-Chloro-3-(trifluoromethyl)phenyl]amino...)
Show SMILES CNC(=O)c1cc(Oc2cccc(CCC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)c2)ccn1
Show InChI InChI=1S/C23H19ClF3N3O3/c1-28-22(32)20-13-17(9-10-29-20)33-16-4-2-3-14(11-16)5-8-21(31)30-15-6-7-19(24)18(12-15)23(25,26)27/h2-4,6-7,9-13H,5,8H2,1H3,(H,28,32)(H,30,31)
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n/an/a 9n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-Raf assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50520114
PNG
(CHEMBL4462095)
Show SMILES COc1ccc(Cn2nnc(c2C(=O)N[C@@H](C)c2ccc(cc2)C(O)=O)-c2ccccc2)cc1 |r|
Show InChI InChI=1S/C26H24N4O4/c1-17(19-10-12-21(13-11-19)26(32)33)27-25(31)24-23(20-6-4-3-5-7-20)28-29-30(24)16-18-8-14-22(34-2)15-9-18/h3-15,17H,16H2,1-2H3,(H,27,31)(H,32,33)/t17-/m0/s1
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n/an/a 9.30n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins follow...


J Med Chem 63: 569-590 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01269
BindingDB Entry DOI: 10.7270/Q2N58QRT
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50339622
PNG
(4-[4-(3-{[4-Chloro-3-(trifluoromethyl)phenyl]amino...)
Show SMILES CNC(=O)c1cc(Oc2ccc(CCC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C23H19ClF3N3O3/c1-28-22(32)20-13-17(10-11-29-20)33-16-6-2-14(3-7-16)4-9-21(31)30-15-5-8-19(24)18(12-15)23(25,26)27/h2-3,5-8,10-13H,4,9H2,1H3,(H,28,32)(H,30,31)
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n/an/a 10n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-Raf assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50520103
PNG
(CHEMBL4455965)
Show SMILES C\C=C\c1nnn(Cc2ccc(cc2)C(F)(F)F)c1C(=O)NCc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C22H19F3N4O3/c1-2-3-18-19(20(30)26-12-14-4-8-16(9-5-14)21(31)32)29(28-27-18)13-15-6-10-17(11-7-15)22(23,24)25/h2-11H,12-13H2,1H3,(H,26,30)(H,31,32)/b3-2+
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n/an/a 11n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins follow...


J Med Chem 63: 569-590 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01269
BindingDB Entry DOI: 10.7270/Q2N58QRT
More data for this
Ligand-Target Pair
Ephrin type-A receptor 2


(Homo sapiens (Human))
BDBM50339608
PNG
(3-(1-Amino-1-methylethyl)-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CC(C)(N)c1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H29F3N4O3/c1-28(2,33)19-11-18(12-20(15-19)29(30,31)32)27(38)35-21-5-3-16-4-6-22(14-17(16)13-21)39-24-9-10-34-26-23(24)7-8-25(37)36-26/h4,6,9-12,14-15,21H,3,5,7-8,13,33H2,1-2H3,(H,35,38)(H,34,36,37)/t21-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of EPHA2


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50339610
PNG
(4-{[7-({[3-(Aminomethyl)-5-(trifluoromethyl)phenyl...)
Show SMILES CNC(=O)c1cc(Oc2ccc3CCC(Cc3c2)C(=O)Nc2cc(CN)cc(c2)C(F)(F)F)ccn1
Show InChI InChI=1S/C26H25F3N4O3/c1-31-25(35)23-13-22(6-7-32-23)36-21-5-4-16-2-3-17(10-18(16)11-21)24(34)33-20-9-15(14-30)8-19(12-20)26(27,28)29/h4-9,11-13,17H,2-3,10,14,30H2,1H3,(H,31,35)(H,33,34)
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n/an/a 11n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-Raf assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50520097
PNG
(CHEMBL4564092)
Show SMILES C[C@H](NC(=O)c1c(nnn1Cc1ccc(cc1)C(F)(F)F)-c1ccsc1)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C24H19F3N4O3S/c1-14(16-4-6-17(7-5-16)23(33)34)28-22(32)21-20(18-10-11-35-13-18)29-30-31(21)12-15-2-8-19(9-3-15)24(25,26)27/h2-11,13-14H,12H2,1H3,(H,28,32)(H,33,34)/t14-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins follow...


J Med Chem 63: 569-590 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01269
BindingDB Entry DOI: 10.7270/Q2N58QRT
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50520072
PNG
(CHEMBL4550862)
Show SMILES C\C=C\c1nnn(Cc2ccc(cc2)C(F)(F)F)c1C(=O)NCC1CCC(CC1)C(O)=O |(8.5,-22.36,;8.83,-23.87,;10.29,-24.35,;10.61,-25.86,;9.58,-27,;10.36,-28.33,;11.86,-28.01,;13,-29.04,;12.69,-30.55,;11.22,-31.02,;10.91,-32.52,;12.06,-33.55,;13.53,-33.06,;13.84,-31.56,;11.74,-35.06,;10.28,-35.54,;12.89,-36.08,;11.33,-36.54,;12.02,-26.48,;13.35,-25.7,;13.35,-24.16,;14.69,-26.48,;16.01,-25.7,;17.35,-26.47,;17.35,-28.02,;18.68,-28.79,;20.02,-28.02,;20.01,-26.47,;18.68,-25.7,;21.36,-28.78,;22.69,-28.01,;21.36,-30.33,)|
Show InChI InChI=1S/C22H25F3N4O3/c1-2-3-18-19(20(30)26-12-14-4-8-16(9-5-14)21(31)32)29(28-27-18)13-15-6-10-17(11-7-15)22(23,24)25/h2-3,6-7,10-11,14,16H,4-5,8-9,12-13H2,1H3,(H,26,30)(H,31,32)/b3-2+
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n/an/a 14n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins follow...


J Med Chem 63: 569-590 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01269
BindingDB Entry DOI: 10.7270/Q2N58QRT
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50520100
PNG
(CHEMBL4576681)
Show SMILES C\C=C\c1nnn(Cc2ccc(cc2)C(F)(F)F)c1C(=O)NC1(CC1)c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C24H21F3N4O3/c1-2-3-19-20(31(30-29-19)14-15-4-8-18(9-5-15)24(25,26)27)21(32)28-23(12-13-23)17-10-6-16(7-11-17)22(33)34/h2-11H,12-14H2,1H3,(H,28,32)(H,33,34)/b3-2+
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n/an/a 14n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins follow...


J Med Chem 63: 569-590 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01269
BindingDB Entry DOI: 10.7270/Q2N58QRT
More data for this
Ligand-Target Pair
Protein cereblon


(Homo sapiens (Human))
BDBM50586187
PNG
(CHEMBL5074539)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1nc(Nc2ccc(cc2)C(=O)NCCCN2CCC3(CC2)CCN(CC3)c2ccc(cc2)C2CCC(=O)NC2=O)nc2[nH]ccc12
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n/an/a 15n/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to CRBN (unknown origin) measured by Fluorescent Polarization assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00650
BindingDB Entry DOI: 10.7270/Q2D79GBF
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Mus musculus (Mouse))
BDBM50520104
PNG
(CHEMBL4535971)
Show SMILES C\C=C\c1nnn(Cc2ccc(cc2)C(F)(F)F)c1C(=O)N[C@@H](C)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C23H21F3N4O3/c1-3-4-19-20(21(31)27-14(2)16-7-9-17(10-8-16)22(32)33)30(29-28-19)13-15-5-11-18(12-6-15)23(24,25)26/h3-12,14H,13H2,1-2H3,(H,27,31)(H,32,33)/b4-3+/t14-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Antagonist activity at mouse EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins follow...


J Med Chem 63: 569-590 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01269
BindingDB Entry DOI: 10.7270/Q2N58QRT
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50339625
PNG
(4-{[7-({[4-(Aminomethyl)-3-(trifluoromethyl)phenyl...)
Show SMILES CNC(=O)c1cc(Oc2ccc3CCC(Cc3c2)C(=O)Nc2ccc(CN)c(c2)C(F)(F)F)ccn1
Show InChI InChI=1S/C26H25F3N4O3/c1-31-25(35)23-13-21(8-9-32-23)36-20-7-5-15-2-3-16(10-18(15)11-20)24(34)33-19-6-4-17(14-30)22(12-19)26(27,28)29/h4-9,11-13,16H,2-3,10,14,30H2,1H3,(H,31,35)(H,33,34)
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n/an/a 16n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-Raf assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50343948
PNG
((5-(2-hydroxyphenyl)-3-(pyridin-3-yl)-4,5-dihydro-...)
Show SMILES Oc1ccccc1C1CC(=NN1C(=O)c1ccc(s1)-c1ccccn1)c1cccnc1 |c:10|
Show InChI InChI=1S/C24H18N4O2S/c29-21-9-2-1-7-17(21)20-14-19(16-6-5-12-25-15-16)27-28(20)24(30)23-11-10-22(31-23)18-8-3-4-13-26-18/h1-13,15,20,29H,14H2
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n/an/a 17n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of B-Raf


Bioorg Med Chem Lett 20: 4800-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.113
BindingDB Entry DOI: 10.7270/Q2MP53M9
More data for this
Ligand-Target Pair
Ephrin type-A receptor 2


(Homo sapiens (Human))
BDBM50339609
PNG
(3-[(Dimethylamino)methyl]-N-{(2R)-7-[(7-oxo-5,6,7,...)
Show SMILES CN(C)Cc1cc(cc(c1)C(F)(F)F)C(=O)N[C@@H]1CCc2ccc(Oc3ccnc4NC(=O)CCc34)cc2C1 |r|
Show InChI InChI=1S/C29H29F3N4O3/c1-36(2)16-17-11-20(13-21(12-17)29(30,31)32)28(38)34-22-5-3-18-4-6-23(15-19(18)14-22)39-25-9-10-33-27-24(25)7-8-26(37)35-27/h4,6,9-13,15,22H,3,5,7-8,14,16H2,1-2H3,(H,34,38)(H,33,35,37)/t22-/m1/s1
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n/an/a 18n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of EPHA2


J Med Chem 54: 1836-46 (2011)


Article DOI: 10.1021/jm101479y
BindingDB Entry DOI: 10.7270/Q2DB824F
More data for this
Ligand-Target Pair
Protein cereblon


(Homo sapiens (Human))
BDBM50586182
PNG
(CHEMBL5073737)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1nc(Nc2ccc(cc2)C(=O)NCCCCOc2cccc(c2)C2CCC(=O)NC2=O)nc2[nH]ccc12
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n/an/a 19n/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to CRBN (unknown origin) measured by Fluorescent Polarization assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00650
BindingDB Entry DOI: 10.7270/Q2D79GBF
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50520104
PNG
(CHEMBL4535971)
Show SMILES C\C=C\c1nnn(Cc2ccc(cc2)C(F)(F)F)c1C(=O)N[C@@H](C)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C23H21F3N4O3/c1-3-4-19-20(21(31)27-14(2)16-7-9-17(10-8-16)22(32)33)30(29-28-19)13-15-5-11-18(12-6-15)23(24,25)26/h3-12,14H,13H2,1-2H3,(H,27,31)(H,32,33)/b4-3+/t14-/m0/s1
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n/an/a 19n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human EP4 transfected in human HEK293 cells assessed as reduction in PGE2-induced cAMP level incubated for 15 mins followed by PGE2 sti...


J Med Chem 63: 569-590 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01269
BindingDB Entry DOI: 10.7270/Q2N58QRT
More data for this
Ligand-Target Pair
Protein cereblon


(Homo sapiens (Human))
BDBM50586178
PNG
(CHEMBL5092577)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1nc(Nc2ccc(cc2)C(=O)NC2CCN(CC2)c2ccc3C(=O)N(C4CCC(=O)NC4=O)C(=O)c3c2)nc2[nH]ccc12
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n/an/a 20n/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to CRBN (unknown origin) measured by Fluorescent Polarization assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00650
BindingDB Entry DOI: 10.7270/Q2D79GBF
More data for this
Ligand-Target Pair
Protein cereblon


(Homo sapiens (Human))
BDBM50586181
PNG
(CHEMBL5082136)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1nc(Nc2ccc(cc2)C(=O)NCCCCOc2ccc(cc2)C2CCC(=O)NC2=O)nc2[nH]ccc12
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TBA

Assay Description
Binding affinity to CRBN (unknown origin) measured by Fluorescent Polarization assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00650
BindingDB Entry DOI: 10.7270/Q2D79GBF
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50520110
PNG
(CHEMBL4569593)
Show SMILES C[C@H](NC(=O)c1c(nnn1Cc1cccc(c1)C(F)(F)F)-c1ccccc1)c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C26H21F3N4O3/c1-16(18-10-12-20(13-11-18)25(35)36)30-24(34)23-22(19-7-3-2-4-8-19)31-32-33(23)15-17-6-5-9-21(14-17)26(27,28)29/h2-14,16H,15H2,1H3,(H,30,34)(H,35,36)/t16-/m0/s1
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n/an/a 23n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins follow...


J Med Chem 63: 569-590 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01269
BindingDB Entry DOI: 10.7270/Q2N58QRT
More data for this
Ligand-Target Pair
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