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Compile Data Set for Download or QSAR

Found 137 hits with Last Name = 'ujikawa' and Initial = 'o'   
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
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50166893
PNG
(2-(3,4-Dimethoxy-benzyl)-7-[(R)-1-((R)-1-hydroxy-e...)
Show SMILES COc1ccc(Cc2nn3c(nc(C)c3c(=O)[nH]2)[C@@H](CCCc2ccccc2)[C@@H](C)O)cc1OC
Show InChI InChI=1S/C27H32N4O4/c1-17-25-27(33)29-24(16-20-13-14-22(34-3)23(15-20)35-4)30-31(25)26(28-17)21(18(2)32)12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,18,21,32H,8,11-12,16H2,1-4H3,(H,29,30,33)/t18-,21+/m1/s1
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n/an/a 0.860n/an/an/an/an/an/a



Pharmaceutical Research Division, Takeda Pharmaceutical Company Limited , 26-1, Muraoka-Higashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan.

Curated by ChEMBL


Assay Description
Inhibition of PDE2A (unknown origin)

J Med Chem 60: 7658-7676 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00709
BindingDB Entry DOI: 10.7270/Q2TT4TD5
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM107767
PNG
(US11419874, PF-05180999 | US8598155, 2)
Show SMILES Cc1nc(-c2cnn(C)c2-c2ccc(cn2)C(F)(F)F)c2c(ncnn12)N1CCC1
Show InChI InChI=1S/C19H17F3N8/c1-11-27-15(17-18(29-6-3-7-29)24-10-26-30(11)17)13-9-25-28(2)16(13)14-5-4-12(8-23-14)19(20,21)22/h4-5,8-10H,3,6-7H2,1-2H3
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n/an/a 1n/an/an/an/an/an/a



Pharmaceutical Research Division, Takeda Pharmaceutical Company Limited , 26-1, Muraoka-Higashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan.

Curated by ChEMBL


Assay Description
Inhibition of PDE2A (unknown origin)

J Med Chem 60: 7658-7676 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00709
BindingDB Entry DOI: 10.7270/Q2TT4TD5
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50459874
PNG
(CHEMBL4226259)
Show SMILES Cc1c(C#N)c(c(C)n1Cc1ccc(cc1)C(O)=O)-c1ccc(cc1)C#N
Show InChI InChI=1S/C22H17N3O2/c1-14-20(12-24)21(18-7-3-16(11-23)4-8-18)15(2)25(14)13-17-5-9-19(10-6-17)22(26)27/h3-10H,13H2,1-2H3,(H,26,27)
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n/an/a 1.40n/an/an/an/an/an/a



National Institute of Health Sciences

Curated by ChEMBL


Assay Description
Binding affinity to androgen receptor (unknown origin)

J Med Chem 61: 543-575 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00168
BindingDB Entry DOI: 10.7270/Q2VT1VR7
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50459869
PNG
(CHEMBL4227715)
Show SMILES Cc1nn(c(C)c1Cc1ccc(cc1)C(O)=O)-c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H16F3N3O2/c1-12-18(9-14-3-5-15(6-4-14)20(28)29)13(2)27(26-12)17-8-7-16(11-25)19(10-17)21(22,23)24/h3-8,10H,9H2,1-2H3,(H,28,29)
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n/an/a 1.40n/an/an/an/an/an/a



National Institute of Health Sciences

Curated by ChEMBL


Assay Description
Binding affinity to androgen receptor (unknown origin)

J Med Chem 61: 543-575 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00168
BindingDB Entry DOI: 10.7270/Q2VT1VR7
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))		BDBM50279272
PNG
(CHEMBL4164385)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1cccc(OC)c1 |r|
Show InChI InChI=1S/C27H36N4O4S/c1-17(28-2)25(33)30-23(18-9-5-4-6-10-18)27(34)31-14-8-13-22(31)26-29-21(16-36-26)24(32)19-11-7-12-20(15-19)35-3/h7,11-12,15-18,22-23,28H,4-6,8-10,13-14H2,1-3H3,(H,30,33)/t17-,22-,23-/m0/s1
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n/an/a 4.80n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Concentration required to protect the cell against HIV-1 strain IIIB viral cytopathogenicity by 50% in MT-4 cells

ACS Med Chem Lett 8: 1042-1047 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00247
BindingDB Entry DOI: 10.7270/Q2XG9TNP
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3


(Homo sapiens (Human))		BDBM50279272
PNG
(CHEMBL4164385)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1cccc(OC)c1 |r|
Show InChI InChI=1S/C27H36N4O4S/c1-17(28-2)25(33)30-23(18-9-5-4-6-10-18)27(34)31-14-8-13-22(31)26-29-21(16-36-26)24(32)19-11-7-12-20(15-19)35-3/h7,11-12,15-18,22-23,28H,4-6,8-10,13-14H2,1-3H3,(H,30,33)/t17-,22-,23-/m0/s1
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n/an/a 5.70n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory concentration against SO561945 (HIV 1 mutant RT) viral viral infection of MT-4 cells

ACS Med Chem Lett 8: 1042-1047 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00247
BindingDB Entry DOI: 10.7270/Q2XG9TNP
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50026821
PNG
(CHEMBL3331521 | US11419874, Example 10 | US9669035...)
Show SMILES CCCCOc1cncc(c1)-c1nnc2c(C)nc3ccc(CN4CCOCC4)cc3n12
Show InChI InChI=1S/C24H28N6O2/c1-3-4-9-32-20-13-19(14-25-15-20)24-28-27-23-17(2)26-21-6-5-18(12-22(21)30(23)24)16-29-7-10-31-11-8-29/h5-6,12-15H,3-4,7-11,16H2,1-2H3
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n/an/a 10n/an/an/an/an/an/a



Pharmaceutical Research Division, Takeda Pharmaceutical Company Limited , 26-1, Muraoka-Higashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan.

Curated by ChEMBL


Assay Description
Inhibition of PDE2A (unknown origin)

J Med Chem 60: 7658-7676 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00709
BindingDB Entry DOI: 10.7270/Q2TT4TD5
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50361337
PNG
(CHEMBL1933845)
Show SMILES CCCCCS(=O)(=O)NC(=O)\C=C\c1cc(nn1Cc1ccc(cc1Cl)C(F)(F)F)C1CC1
Show InChI InChI=1S/C22H25ClF3N3O3S/c1-2-3-4-11-33(31,32)28-21(30)10-9-18-13-20(15-5-6-15)27-29(18)14-16-7-8-17(12-19(16)23)22(24,25)26/h7-10,12-13,15H,2-6,11,14H2,1H3,(H,28,30)/b10-9+
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n/an/a 12n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-AD-5061 from human GST-tagged PPARgamma

Bioorg Med Chem 20: 714-33 (2012)


Article DOI: 10.1016/j.bmc.2011.12.008
BindingDB Entry DOI: 10.7270/Q2PK0GK3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50361338
PNG
(CHEMBL1933842)
Show SMILES CC(C)CCS(=O)(=O)NC(=O)\C=C\c1cc(OC(C)C)nn1Cc1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C22H27ClF3N3O4S/c1-14(2)9-10-34(31,32)28-20(30)8-7-18-12-21(33-15(3)4)27-29(18)13-16-5-6-17(11-19(16)23)22(24,25)26/h5-8,11-12,14-15H,9-10,13H2,1-4H3,(H,28,30)/b8-7+
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n/an/a 15n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-AD-5061 from human GST-tagged PPARgamma

Bioorg Med Chem 20: 714-33 (2012)


Article DOI: 10.1016/j.bmc.2011.12.008
BindingDB Entry DOI: 10.7270/Q2PK0GK3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50361340
PNG
(CHEMBL1933822)
Show SMILES CCCCCS(=O)(=O)NC(=O)CCc1cc(OC(C)C)nn1Cc1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C22H29ClF3N3O4S/c1-4-5-6-11-34(31,32)28-20(30)10-9-18-13-21(33-15(2)3)27-29(18)14-16-7-8-17(12-19(16)23)22(24,25)26/h7-8,12-13,15H,4-6,9-11,14H2,1-3H3,(H,28,30)
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n/an/a 21n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-AD-5061 from human GST-tagged PPARgamma

Bioorg Med Chem 20: 714-33 (2012)


Article DOI: 10.1016/j.bmc.2011.12.008
BindingDB Entry DOI: 10.7270/Q2PK0GK3
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50361339
PNG
(CHEMBL1933841)
Show SMILES CCCCCS(=O)(=O)NC(=O)\C=C\c1cc(OC(C)C)nn1Cc1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C22H27ClF3N3O4S/c1-4-5-6-11-34(31,32)28-20(30)10-9-18-13-21(33-15(2)3)27-29(18)14-16-7-8-17(12-19(16)23)22(24,25)26/h7-10,12-13,15H,4-6,11,14H2,1-3H3,(H,28,30)/b10-9+
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n/an/a 23n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-AD-5061 from human GST-tagged PPARgamma

Bioorg Med Chem 20: 714-33 (2012)


Article DOI: 10.1016/j.bmc.2011.12.008
BindingDB Entry DOI: 10.7270/Q2PK0GK3
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50258268
PNG
(CHEMBL4059831 | US11419874, Example 21)
Show SMILES CC[C@@H](NC(=O)c1cnn2cc(C)cnc12)c1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C18H17F3N4O2/c1-3-15(12-4-6-13(7-5-12)27-18(19,20)21)24-17(26)14-9-23-25-10-11(2)8-22-16(14)25/h4-10,15H,3H2,1-2H3,(H,24,26)/t15-/m1/s1
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n/an/a 24n/an/an/an/an/an/a



Pharmaceutical Research Division, Takeda Pharmaceutical Company Limited , 26-1, Muraoka-Higashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan.

Curated by ChEMBL


Assay Description
Inhibition of PDE2A (unknown origin)

J Med Chem 60: 7658-7676 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00709
BindingDB Entry DOI: 10.7270/Q2TT4TD5
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Androgen receptor


(Homo sapiens (Human))		BDBM50459873
PNG
(CHEMBL4225186)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)NCCOCCOCCOCCNC(=O)c1ccc(Cn2c(C)c(C#N)c(c2C)-c2ccc(cc2)C#N)cc1 |r|
Show InChI InChI=1S/C46H57N7O7/c1-31(2)26-41(52-46(57)43(54)40(49)27-34-8-6-5-7-9-34)45(56)51-19-21-59-23-25-60-24-22-58-20-18-50-44(55)38-16-12-36(13-17-38)30-53-32(3)39(29-48)42(33(53)4)37-14-10-35(28-47)11-15-37/h5-17,31,40-41,43,54H,18-27,30,49H2,1-4H3,(H,50,55)(H,51,56)(H,52,57)/t40-,41+,43+/m1/s1
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n/an/a 27n/an/an/an/an/an/a



National Institute of Health Sciences

Curated by ChEMBL


Assay Description
Displacement of [17-alpha-methyl-H-3] mibolerone from wild-type androgen receptor (unknown origin) expressed in human Freestyle293F cells measured af...

J Med Chem 61: 543-575 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00168
BindingDB Entry DOI: 10.7270/Q2VT1VR7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50279265
PNG
(CHEMBL4162041)
Show SMILES COC(=O)C1CCN(C1)c1ncc(cc1-c1ccn[nH]1)C(=O)Nc1ccc(OC(F)(F)Cl)cc1
Show InChI InChI=1S/C22H20ClF2N5O4/c1-33-21(32)13-7-9-30(12-13)19-17(18-6-8-27-29-18)10-14(11-26-19)20(31)28-15-2-4-16(5-3-15)34-22(23,24)25/h2-6,8,10-11,13H,7,9,12H2,1H3,(H,27,29)(H,28,31)
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n/an/a 35n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged full length ABL1 allosteric site expressed in baculovirus expression system by TR-FRET assay

ACS Med Chem Lett 8: 1042-1047 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00247
BindingDB Entry DOI: 10.7270/Q2XG9TNP
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50258266
PNG
(CHEMBL4088107)
Show SMILES CCC(NC(=O)c1cnn2cc(C)cnc12)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C18H17F3N4O2/c1-3-15(12-4-6-13(7-5-12)27-18(19,20)21)24-17(26)14-9-23-25-10-11(2)8-22-16(14)25/h4-10,15H,3H2,1-2H3,(H,24,26)
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n/an/a 53n/an/an/an/an/an/a



Pharmaceutical Research Division, Takeda Pharmaceutical Company Limited , 26-1, Muraoka-Higashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan.

Curated by ChEMBL


Assay Description
Inhibition of PDE2A (unknown origin)

J Med Chem 60: 7658-7676 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00709
BindingDB Entry DOI: 10.7270/Q2TT4TD5
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Androgen receptor


(Homo sapiens (Human))		BDBM50459875
PNG
(CHEMBL4226844)
Show SMILES Cc1nn(c(C)c1CCc1ccc(cc1)C(O)=O)-c1ccc(C#N)c(Cl)c1
Show InChI InChI=1S/C21H18ClN3O2/c1-13-19(10-5-15-3-6-16(7-4-15)21(26)27)14(2)25(24-13)18-9-8-17(12-23)20(22)11-18/h3-4,6-9,11H,5,10H2,1-2H3,(H,26,27)
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n/an/a 53n/an/an/an/an/an/a



National Institute of Health Sciences

Curated by ChEMBL


Assay Description
Binding affinity to androgen receptor (unknown origin)

J Med Chem 61: 543-575 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00168
BindingDB Entry DOI: 10.7270/Q2VT1VR7
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50459868
PNG
(CHEMBL4225339)
Show SMILES CC(O)(CS(=O)(=O)c1ccc(cc1)C(O)=O)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C19H15F3N2O6S/c1-18(28,10-31(29,30)14-6-3-11(4-7-14)16(25)26)17(27)24-13-5-2-12(9-23)15(8-13)19(20,21)22/h2-8,28H,10H2,1H3,(H,24,27)(H,25,26)
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n/an/a 54n/an/an/an/an/an/a



National Institute of Health Sciences

Curated by ChEMBL


Assay Description
Binding affinity to androgen receptor (unknown origin)

J Med Chem 61: 543-575 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00168
BindingDB Entry DOI: 10.7270/Q2VT1VR7
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50279272
PNG
(CHEMBL4164385)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1cccc(OC)c1 |r|
Show InChI InChI=1S/C27H36N4O4S/c1-17(28-2)25(33)30-23(18-9-5-4-6-10-18)27(34)31-14-8-13-22(31)26-29-21(16-36-26)24(32)19-11-7-12-20(15-19)35-3/h7,11-12,15-18,22-23,28H,4-6,8-10,13-14H2,1-3H3,(H,30,33)/t17-,22-,23-/m0/s1
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n/an/a 67n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged XIAP (Asn252 to Thr356 residues) expressed in Escherichia coli by TR-FRET assay

ACS Med Chem Lett 8: 1042-1047 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00247
BindingDB Entry DOI: 10.7270/Q2XG9TNP
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))		BDBM50279273
PNG
(CHEMBL4160980)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1cccc(OCCOCCOCCNC(=O)C2CCN(C2)c2ncc(cc2-c2ccn[nH]2)C(=O)Nc2ccc(OC(F)(F)Cl)cc2)c1 |r|
Show InChI InChI=1S/C53H63ClF2N10O9S/c1-33(57-2)48(68)63-45(34-8-4-3-5-9-34)52(71)66-21-7-12-44(66)51-62-43(32-76-51)46(67)35-10-6-11-40(28-35)74-27-26-73-25-24-72-23-20-58-49(69)36-18-22-65(31-36)47-41(42-17-19-60-64-42)29-37(30-59-47)50(70)61-38-13-15-39(16-14-38)75-53(54,55)56/h6,10-11,13-17,19,28-30,32-34,36,44-45,57H,3-5,7-9,12,18,20-27,31H2,1-2H3,(H,58,69)(H,60,64)(H,61,70)(H,63,68)/t33-,36?,44-,45-/m0/s1
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n/an/a 86n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Concentration required to protect the cell against HIV-1 strain IIIB viral cytopathogenicity by 50% in MT-4 cells

ACS Med Chem Lett 8: 1042-1047 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00247
BindingDB Entry DOI: 10.7270/Q2XG9TNP
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50279274
PNG
(CHEMBL4172268)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1cccc(OCCOCCOCCNC(=O)c2cccc(c2)-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1 |r|
Show InChI InChI=1S/C50H57F3N8O8S/c1-32(54-2)46(63)60-44(33-9-4-3-5-10-33)49(65)61-21-8-15-42(61)48-59-41(30-70-48)45(62)35-12-7-14-39(28-35)68-26-25-67-24-23-66-22-20-55-47(64)36-13-6-11-34(27-36)40-29-43(57-31-56-40)58-37-16-18-38(19-17-37)69-50(51,52)53/h6-7,11-14,16-19,27-33,42,44,54H,3-5,8-10,15,20-26H2,1-2H3,(H,55,64)(H,60,63)(H,56,57,58)/t32-,42-,44-/m0/s1
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n/an/a 94n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Concentration required to protect the cell against HIV-1 strain IIIB viral cytopathogenicity by 50% in MT-4 cells

ACS Med Chem Lett 8: 1042-1047 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00247
BindingDB Entry DOI: 10.7270/Q2XG9TNP
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50279273
PNG
(CHEMBL4160980)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1cccc(OCCOCCOCCNC(=O)C2CCN(C2)c2ncc(cc2-c2ccn[nH]2)C(=O)Nc2ccc(OC(F)(F)Cl)cc2)c1 |r|
Show InChI InChI=1S/C53H63ClF2N10O9S/c1-33(57-2)48(68)63-45(34-8-4-3-5-9-34)52(71)66-21-7-12-44(66)51-62-43(32-76-51)46(67)35-10-6-11-40(28-35)74-27-26-73-25-24-72-23-20-58-49(69)36-18-22-65(31-36)47-41(42-17-19-60-64-42)29-37(30-59-47)50(70)61-38-13-15-39(16-14-38)75-53(54,55)56/h6,10-11,13-17,19,28-30,32-34,36,44-45,57H,3-5,7-9,12,18,20-27,31H2,1-2H3,(H,58,69)(H,60,64)(H,61,70)(H,63,68)/t33-,36?,44-,45-/m0/s1
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n/an/a 120n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged XIAP (Asn252 to Thr356 residues) expressed in Escherichia coli by TR-FRET assay

ACS Med Chem Lett 8: 1042-1047 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00247
BindingDB Entry DOI: 10.7270/Q2XG9TNP
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3


(Homo sapiens (Human))		BDBM50279273
PNG
(CHEMBL4160980)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1cccc(OCCOCCOCCNC(=O)C2CCN(C2)c2ncc(cc2-c2ccn[nH]2)C(=O)Nc2ccc(OC(F)(F)Cl)cc2)c1 |r|
Show InChI InChI=1S/C53H63ClF2N10O9S/c1-33(57-2)48(68)63-45(34-8-4-3-5-9-34)52(71)66-21-7-12-44(66)51-62-43(32-76-51)46(67)35-10-6-11-40(28-35)74-27-26-73-25-24-72-23-20-58-49(69)36-18-22-65(31-36)47-41(42-17-19-60-64-42)29-37(30-59-47)50(70)61-38-13-15-39(16-14-38)75-53(54,55)56/h6,10-11,13-17,19,28-30,32-34,36,44-45,57H,3-5,7-9,12,18,20-27,31H2,1-2H3,(H,58,69)(H,60,64)(H,61,70)(H,63,68)/t33-,36?,44-,45-/m0/s1
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n/an/a 140n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged cIAP2 (Gln238 to Ser349 residues) expressed in Escherichia coli by TR-FRET assay

ACS Med Chem Lett 8: 1042-1047 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00247
BindingDB Entry DOI: 10.7270/Q2XG9TNP
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50459871
PNG
(CHEMBL4226314)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)NCCOCCOCCOCCNC(=O)c1ccc(CCc2c(C)nn(c2C)-c2ccc(C#N)c(Cl)c2)cc1 |r|
Show InChI InChI=1S/C45H58ClN7O7/c1-30(2)26-41(51-45(57)42(54)40(48)27-34-8-6-5-7-9-34)44(56)50-19-21-59-23-25-60-24-22-58-20-18-49-43(55)35-13-10-33(11-14-35)12-17-38-31(3)52-53(32(38)4)37-16-15-36(29-47)39(46)28-37/h5-11,13-16,28,30,40-42,54H,12,17-27,48H2,1-4H3,(H,49,55)(H,50,56)(H,51,57)/t40-,41+,42+/m1/s1
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n/an/a 190n/an/an/an/an/an/a



National Institute of Health Sciences

Curated by ChEMBL


Assay Description
Displacement of [17-alpha-methyl-H-3] mibolerone from wild-type androgen receptor (unknown origin) expressed in human Freestyle293F cells measured af...

J Med Chem 61: 543-575 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00168
BindingDB Entry DOI: 10.7270/Q2VT1VR7
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50459866
PNG
(CHEMBL4226899)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)NCCOCCOCCOCCNC(=O)c1ccc(Cc2c(C)nn(c2C)-c2ccc(C#N)c(c2)C(F)(F)F)cc1 |r|
Show InChI InChI=1S/C45H56F3N7O7/c1-29(2)24-40(53-44(59)41(56)39(50)26-32-8-6-5-7-9-32)43(58)52-17-19-61-21-23-62-22-20-60-18-16-51-42(57)34-12-10-33(11-13-34)25-37-30(3)54-55(31(37)4)36-15-14-35(28-49)38(27-36)45(46,47)48/h5-15,27,29,39-41,56H,16-26,50H2,1-4H3,(H,51,57)(H,52,58)(H,53,59)/t39-,40+,41+/m1/s1
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n/an/a 190n/an/an/an/an/an/a



National Institute of Health Sciences

Curated by ChEMBL


Assay Description
Displacement of [17-alpha-methyl-H-3] mibolerone from wild-type androgen receptor (unknown origin) expressed in human Freestyle293F cells measured af...

J Med Chem 61: 543-575 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00168
BindingDB Entry DOI: 10.7270/Q2VT1VR7
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))		BDBM50279274
PNG
(CHEMBL4172268)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1cccc(OCCOCCOCCNC(=O)c2cccc(c2)-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1 |r|
Show InChI InChI=1S/C50H57F3N8O8S/c1-32(54-2)46(63)60-44(33-9-4-3-5-10-33)49(65)61-21-8-15-42(61)48-59-41(30-70-48)45(62)35-12-7-14-39(28-35)68-26-25-67-24-23-66-22-20-55-47(64)36-13-6-11-34(27-36)40-29-43(57-31-56-40)58-37-16-18-38(19-17-37)69-50(51,52)53/h6-7,11-14,16-19,27-33,42,44,54H,3-5,8-10,15,20-26H2,1-2H3,(H,55,64)(H,60,63)(H,56,57,58)/t32-,42-,44-/m0/s1
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n/an/a 220n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory concentration against SO561945 (HIV 1 mutant RT) viral viral infection of MT-4 cells

ACS Med Chem Lett 8: 1042-1047 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00247
BindingDB Entry DOI: 10.7270/Q2XG9TNP
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3


(Homo sapiens (Human))		BDBM50279274
PNG
(CHEMBL4172268)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1cccc(OCCOCCOCCNC(=O)c2cccc(c2)-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1 |r|
Show InChI InChI=1S/C50H57F3N8O8S/c1-32(54-2)46(63)60-44(33-9-4-3-5-10-33)49(65)61-21-8-15-42(61)48-59-41(30-70-48)45(62)35-12-7-14-39(28-35)68-26-25-67-24-23-66-22-20-55-47(64)36-13-6-11-34(27-36)40-29-43(57-31-56-40)58-37-16-18-38(19-17-37)69-50(51,52)53/h6-7,11-14,16-19,27-33,42,44,54H,3-5,8-10,15,20-26H2,1-2H3,(H,55,64)(H,60,63)(H,56,57,58)/t32-,42-,44-/m0/s1
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n/an/a 330n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged cIAP2 (Gln238 to Ser349 residues) expressed in Escherichia coli by TR-FRET assay

ACS Med Chem Lett 8: 1042-1047 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00247
BindingDB Entry DOI: 10.7270/Q2XG9TNP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50279271
PNG
(CHEMBL4168907)
Show SMILES CN[C@@H](C)C(=O)N(C)[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1cccc(OCCOCCOCCNC(=O)C2CCN(C2)c2ncc(cc2-c2ccn[nH]2)C(=O)Nc2ccc(OC(F)(F)Cl)cc2)c1 |r|
Show InChI InChI=1S/C54H65ClF2N10O9S/c1-34(58-2)52(71)65(3)46(35-9-5-4-6-10-35)53(72)67-22-8-13-45(67)51-63-44(33-77-51)47(68)36-11-7-12-41(29-36)75-28-27-74-26-25-73-24-21-59-49(69)37-19-23-66(32-37)48-42(43-18-20-61-64-43)30-38(31-60-48)50(70)62-39-14-16-40(17-15-39)76-54(55,56)57/h7,11-12,14-18,20,29-31,33-35,37,45-46,58H,4-6,8-10,13,19,21-28,32H2,1-3H3,(H,59,69)(H,61,64)(H,62,70)/t34-,37?,45-,46-/m0/s1
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n/an/a 340n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged full length ABL1 allosteric site expressed in baculovirus expression system by TR-FRET assay

ACS Med Chem Lett 8: 1042-1047 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00247
BindingDB Entry DOI: 10.7270/Q2XG9TNP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50279273
PNG
(CHEMBL4160980)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1cccc(OCCOCCOCCNC(=O)C2CCN(C2)c2ncc(cc2-c2ccn[nH]2)C(=O)Nc2ccc(OC(F)(F)Cl)cc2)c1 |r|
Show InChI InChI=1S/C53H63ClF2N10O9S/c1-33(57-2)48(68)63-45(34-8-4-3-5-9-34)52(71)66-21-7-12-44(66)51-62-43(32-76-51)46(67)35-10-6-11-40(28-35)74-27-26-73-25-24-72-23-20-58-49(69)36-18-22-65(31-36)47-41(42-17-19-60-64-42)29-37(30-59-47)50(70)61-38-13-15-39(16-14-38)75-53(54,55)56/h6,10-11,13-17,19,28-30,32-34,36,44-45,57H,3-5,7-9,12,18,20-27,31H2,1-2H3,(H,58,69)(H,60,64)(H,61,70)(H,63,68)/t33-,36?,44-,45-/m0/s1
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Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged full length ABL1 allosteric site expressed in baculovirus expression system by TR-FRET assay

ACS Med Chem Lett 8: 1042-1047 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00247
BindingDB Entry DOI: 10.7270/Q2XG9TNP
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50258301
PNG
(CHEMBL4104510)
Show SMILES CCC(NC(=O)c1cnn2cc(C)cnc12)c1ccc(OC)cc1
Show InChI InChI=1S/C18H20N4O2/c1-4-16(13-5-7-14(24-3)8-6-13)21-18(23)15-10-20-22-11-12(2)9-19-17(15)22/h5-11,16H,4H2,1-3H3,(H,21,23)
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Pharmaceutical Research Division, Takeda Pharmaceutical Company Limited , 26-1, Muraoka-Higashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan.

Curated by ChEMBL


Assay Description
Inhibition of PDE2A (unknown origin)

J Med Chem 60: 7658-7676 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00709
BindingDB Entry DOI: 10.7270/Q2TT4TD5
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3


(Homo sapiens (Human))		BDBM50279271
PNG
(CHEMBL4168907)
Show SMILES CN[C@@H](C)C(=O)N(C)[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1cccc(OCCOCCOCCNC(=O)C2CCN(C2)c2ncc(cc2-c2ccn[nH]2)C(=O)Nc2ccc(OC(F)(F)Cl)cc2)c1 |r|
Show InChI InChI=1S/C54H65ClF2N10O9S/c1-34(58-2)52(71)65(3)46(35-9-5-4-6-10-35)53(72)67-22-8-13-45(67)51-63-44(33-77-51)47(68)36-11-7-12-41(29-36)75-28-27-74-26-25-73-24-21-59-49(69)37-19-23-66(32-37)48-42(43-18-20-61-64-43)30-38(31-60-48)50(70)62-39-14-16-40(17-15-39)76-54(55,56)57/h7,11-12,14-18,20,29-31,33-35,37,45-46,58H,4-6,8-10,13,19,21-28,32H2,1-3H3,(H,59,69)(H,61,64)(H,62,70)/t34-,37?,45-,46-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged cIAP2 (Gln238 to Ser349 residues) expressed in Escherichia coli by TR-FRET assay

ACS Med Chem Lett 8: 1042-1047 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00247
BindingDB Entry DOI: 10.7270/Q2XG9TNP
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP


(Homo sapiens (Human))		BDBM50279271
PNG
(CHEMBL4168907)
Show SMILES CN[C@@H](C)C(=O)N(C)[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1cccc(OCCOCCOCCNC(=O)C2CCN(C2)c2ncc(cc2-c2ccn[nH]2)C(=O)Nc2ccc(OC(F)(F)Cl)cc2)c1 |r|
Show InChI InChI=1S/C54H65ClF2N10O9S/c1-34(58-2)52(71)65(3)46(35-9-5-4-6-10-35)53(72)67-22-8-13-45(67)51-63-44(33-77-51)47(68)36-11-7-12-41(29-36)75-28-27-74-26-25-73-24-21-59-49(69)37-19-23-66(32-37)48-42(43-18-20-61-64-43)30-38(31-60-48)50(70)62-39-14-16-40(17-15-39)76-54(55,56)57/h7,11-12,14-18,20,29-31,33-35,37,45-46,58H,4-6,8-10,13,19,21-28,32H2,1-3H3,(H,59,69)(H,61,64)(H,62,70)/t34-,37?,45-,46-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Concentration required to protect the cell against HIV-1 strain IIIB viral cytopathogenicity by 50% in MT-4 cells

ACS Med Chem Lett 8: 1042-1047 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00247
BindingDB Entry DOI: 10.7270/Q2XG9TNP
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50258303
PNG
(CHEMBL4064136)
Show SMILES CCC(NC(=O)c1cnn2cc(cnc12)C1CC1)c1ccc(OC)cc1
Show InChI InChI=1S/C20H22N4O2/c1-3-18(14-6-8-16(26-2)9-7-14)23-20(25)17-11-22-24-12-15(13-4-5-13)10-21-19(17)24/h6-13,18H,3-5H2,1-2H3,(H,23,25)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Pharmaceutical Research Division, Takeda Pharmaceutical Company Limited , 26-1, Muraoka-Higashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan.

Curated by ChEMBL


Assay Description
Inhibition of PDE2A (unknown origin)

J Med Chem 60: 7658-7676 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00709
BindingDB Entry DOI: 10.7270/Q2TT4TD5
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))		BDBM50279271
PNG
(CHEMBL4168907)
Show SMILES CN[C@@H](C)C(=O)N(C)[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1cccc(OCCOCCOCCNC(=O)C2CCN(C2)c2ncc(cc2-c2ccn[nH]2)C(=O)Nc2ccc(OC(F)(F)Cl)cc2)c1 |r|
Show InChI InChI=1S/C54H65ClF2N10O9S/c1-34(58-2)52(71)65(3)46(35-9-5-4-6-10-35)53(72)67-22-8-13-45(67)51-63-44(33-77-51)47(68)36-11-7-12-41(29-36)75-28-27-74-26-25-73-24-21-59-49(69)37-19-23-66(32-37)48-42(43-18-20-61-64-43)30-38(31-60-48)50(70)62-39-14-16-40(17-15-39)76-54(55,56)57/h7,11-12,14-18,20,29-31,33-35,37,45-46,58H,4-6,8-10,13,19,21-28,32H2,1-3H3,(H,59,69)(H,61,64)(H,62,70)/t34-,37?,45-,46-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory concentration against SO561945 (HIV 1 mutant RT) viral viral infection of MT-4 cells

ACS Med Chem Lett 8: 1042-1047 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00247
BindingDB Entry DOI: 10.7270/Q2XG9TNP
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50459870
PNG
(CHEMBL4227287)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)NCCOCCOCCOCCNC(=O)c1ccc(cc1)S(=O)(=O)CC(C)(O)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C43H55F3N6O11S/c1-28(2)23-36(52-40(56)37(53)35(48)24-29-7-5-4-6-8-29)39(55)50-16-18-62-20-22-63-21-19-61-17-15-49-38(54)30-10-13-33(14-11-30)64(59,60)27-42(3,58)41(57)51-32-12-9-31(26-47)34(25-32)43(44,45)46/h4-14,25,28,35-37,53,58H,15-24,27,48H2,1-3H3,(H,49,54)(H,50,55)(H,51,57)(H,52,56)/t35-,36+,37+,42?/m1/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



National Institute of Health Sciences

Curated by ChEMBL


Assay Description
Displacement of [17-alpha-methyl-H-3] mibolerone from wild-type androgen receptor (unknown origin) expressed in human Freestyle293F cells measured af...

J Med Chem 61: 543-575 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00168
BindingDB Entry DOI: 10.7270/Q2VT1VR7
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50258307
PNG
(CHEMBL4085701)
Show SMILES CCC(NC(=O)c1cnn2cc(Cl)cnc12)c1ccc(OC)cc1
Show InChI InChI=1S/C17H17ClN4O2/c1-3-15(11-4-6-13(24-2)7-5-11)21-17(23)14-9-20-22-10-12(18)8-19-16(14)22/h4-10,15H,3H2,1-2H3,(H,21,23)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Pharmaceutical Research Division, Takeda Pharmaceutical Company Limited , 26-1, Muraoka-Higashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan.

Curated by ChEMBL


Assay Description
Inhibition of PDE2A (unknown origin)

J Med Chem 60: 7658-7676 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00709
BindingDB Entry DOI: 10.7270/Q2TT4TD5
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50459867
PNG
(CHEMBL4226575)
Show SMILES COC(=O)c1ccc(Cc2c(C)n[nH]c2C)cc1
Show InChI InChI=1S/C14H16N2O2/c1-9-13(10(2)16-15-9)8-11-4-6-12(7-5-11)14(17)18-3/h4-7H,8H2,1-3H3,(H,15,16)
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n/an/a 1.50E+3n/an/an/an/an/an/a



National Institute of Health Sciences

Curated by ChEMBL


Assay Description
Binding affinity to androgen receptor (unknown origin)

J Med Chem 61: 543-575 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00168
BindingDB Entry DOI: 10.7270/Q2VT1VR7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50328152
PNG
(CHEMBL1257423 | N-(2-hydroxyethyl)-3-(6-(4-(triflu...)
Show SMILES OCCNC(=O)c1cccc(c1)-c1cc(Nc2ccc(OC(F)(F)F)cc2)ncn1
Show InChI InChI=1S/C20H17F3N4O3/c21-20(22,23)30-16-6-4-15(5-7-16)27-18-11-17(25-12-26-18)13-2-1-3-14(10-13)19(29)24-8-9-28/h1-7,10-12,28H,8-9H2,(H,24,29)(H,25,26,27)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged full length ABL1 allosteric site expressed in baculovirus expression system by TR-FRET assay

ACS Med Chem Lett 8: 1042-1047 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00247
BindingDB Entry DOI: 10.7270/Q2XG9TNP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50279274
PNG
(CHEMBL4172268)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1cccc(OCCOCCOCCNC(=O)c2cccc(c2)-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1 |r|
Show InChI InChI=1S/C50H57F3N8O8S/c1-32(54-2)46(63)60-44(33-9-4-3-5-10-33)49(65)61-21-8-15-42(61)48-59-41(30-70-48)45(62)35-12-7-14-39(28-35)68-26-25-67-24-23-66-22-20-55-47(64)36-13-6-11-34(27-36)40-29-43(57-31-56-40)58-37-16-18-38(19-17-37)69-50(51,52)53/h6-7,11-14,16-19,27-33,42,44,54H,3-5,8-10,15,20-26H2,1-2H3,(H,55,64)(H,60,63)(H,56,57,58)/t32-,42-,44-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged full length ABL1 allosteric site expressed in baculovirus expression system by TR-FRET assay

ACS Med Chem Lett 8: 1042-1047 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00247
BindingDB Entry DOI: 10.7270/Q2XG9TNP
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50258306
PNG
(CHEMBL4094364)
Show SMILES CCC(NC(=O)c1cnn2ccc(C)nc12)c1ccc(OC)cc1
Show InChI InChI=1S/C18H20N4O2/c1-4-16(13-5-7-14(24-3)8-6-13)21-18(23)15-11-19-22-10-9-12(2)20-17(15)22/h5-11,16H,4H2,1-3H3,(H,21,23)
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n/an/a 2.20E+3n/an/an/an/an/an/a



Pharmaceutical Research Division, Takeda Pharmaceutical Company Limited , 26-1, Muraoka-Higashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan.

Curated by ChEMBL


Assay Description
Inhibition of PDE2A (unknown origin)

J Med Chem 60: 7658-7676 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00709
BindingDB Entry DOI: 10.7270/Q2TT4TD5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50325999
PNG
(3-(6-(4-(trifluoromethoxy)phenylamino)pyrimidin-4-...)
Show SMILES NC(=O)c1cccc(c1)-c1cc(Nc2ccc(OC(F)(F)F)cc2)ncn1
Show InChI InChI=1S/C18H13F3N4O2/c19-18(20,21)27-14-6-4-13(5-7-14)25-16-9-15(23-10-24-16)11-2-1-3-12(8-11)17(22)26/h1-10H,(H2,22,26)(H,23,24,25)
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n/an/a 2.80E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged full length ABL1 allosteric site expressed in baculovirus expression system by TR-FRET assay

ACS Med Chem Lett 8: 1042-1047 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00247
BindingDB Entry DOI: 10.7270/Q2XG9TNP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50258305
PNG
(CHEMBL4102110)
Show SMILES CCC(NC(=O)c1cnn2cc(C)cnc12)c1ccccc1
Show InChI InChI=1S/C17H18N4O/c1-3-15(13-7-5-4-6-8-13)20-17(22)14-10-19-21-11-12(2)9-18-16(14)21/h4-11,15H,3H2,1-2H3,(H,20,22)
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n/an/a 3.60E+3n/an/an/an/an/an/a



Pharmaceutical Research Division, Takeda Pharmaceutical Company Limited , 26-1, Muraoka-Higashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan.

Curated by ChEMBL


Assay Description
Inhibition of PDE2A (unknown origin)

J Med Chem 60: 7658-7676 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00709
BindingDB Entry DOI: 10.7270/Q2TT4TD5
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50258297
PNG
(CHEMBL4076518)
Show SMILES CCC(NC(=O)c1cnn2cccnc12)c1ccc(OC)cc1
Show InChI InChI=1S/C17H18N4O2/c1-3-15(12-5-7-13(23-2)8-6-12)20-17(22)14-11-19-21-10-4-9-18-16(14)21/h4-11,15H,3H2,1-2H3,(H,20,22)
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n/an/a 3.80E+3n/an/an/an/an/an/a



Pharmaceutical Research Division, Takeda Pharmaceutical Company Limited , 26-1, Muraoka-Higashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan.

Curated by ChEMBL


Assay Description
Inhibition of PDE2A (unknown origin)

J Med Chem 60: 7658-7676 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00709
BindingDB Entry DOI: 10.7270/Q2TT4TD5
More data for this
Ligand-Target Pair
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A


(Homo sapiens (Human))		BDBM50258268
PNG
(CHEMBL4059831 | US11419874, Example 21)
Show SMILES CC[C@@H](NC(=O)c1cnn2cc(C)cnc12)c1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C18H17F3N4O2/c1-3-15(12-4-6-13(7-5-12)27-18(19,20)21)24-17(26)14-9-23-25-10-11(2)8-22-16(14)25/h4-10,15H,3H2,1-2H3,(H,24,26)/t15-/m1/s1
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n/an/a 4.20E+3n/an/an/an/an/an/a



Pharmaceutical Research Division, Takeda Pharmaceutical Company Limited , 26-1, Muraoka-Higashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged PDE3A (669 to 1141 residues) expressed in baculovirus infected Sf9 cells using [3H]cAMP as subs...

J Med Chem 60: 7658-7676 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00709
BindingDB Entry DOI: 10.7270/Q2TT4TD5
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50258265
PNG
(CHEMBL4068494)
Show SMILES Cc1cnc2c(cnn2c1)C(=O)NCc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C16H13F3N4O2/c1-10-6-20-14-13(8-22-23(14)9-10)15(24)21-7-11-2-4-12(5-3-11)25-16(17,18)19/h2-6,8-9H,7H2,1H3,(H,21,24)
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n/an/a 6.10E+3n/an/an/an/an/an/a



Pharmaceutical Research Division, Takeda Pharmaceutical Company Limited , 26-1, Muraoka-Higashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan.

Curated by ChEMBL


Assay Description
Inhibition of PDE2A (unknown origin)

J Med Chem 60: 7658-7676 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00709
BindingDB Entry DOI: 10.7270/Q2TT4TD5
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50258302
PNG
(CHEMBL4086618)
Show SMILES CCC(NC(=O)c1cnn2c(C)cc(C)nc12)c1ccc(OC)cc1
Show InChI InChI=1S/C19H22N4O2/c1-5-17(14-6-8-15(25-4)9-7-14)22-19(24)16-11-20-23-13(3)10-12(2)21-18(16)23/h6-11,17H,5H2,1-4H3,(H,22,24)
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n/an/a 7.00E+3n/an/an/an/an/an/a



Pharmaceutical Research Division, Takeda Pharmaceutical Company Limited , 26-1, Muraoka-Higashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan.

Curated by ChEMBL


Assay Description
Inhibition of PDE2A (unknown origin)

J Med Chem 60: 7658-7676 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00709
BindingDB Entry DOI: 10.7270/Q2TT4TD5
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50258268
PNG
(CHEMBL4059831 | US11419874, Example 21)
Show SMILES CC[C@@H](NC(=O)c1cnn2cc(C)cnc12)c1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C18H17F3N4O2/c1-3-15(12-4-6-13(7-5-12)27-18(19,20)21)24-17(26)14-9-23-25-10-11(2)8-22-16(14)25/h4-10,15H,3H2,1-2H3,(H,24,26)/t15-/m1/s1
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n/an/a 7.40E+3n/an/an/an/an/an/a



Pharmaceutical Research Division, Takeda Pharmaceutical Company Limited , 26-1, Muraoka-Higashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDE10A2 expressed in African green monkey COS7 cells using [3H]cGMP as substrate preincubated for 30 mins followed by...

J Med Chem 60: 7658-7676 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00709
BindingDB Entry DOI: 10.7270/Q2TT4TD5
More data for this
Ligand-Target Pair
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A


(Homo sapiens (Human))		BDBM50258268
PNG
(CHEMBL4059831 | US11419874, Example 21)
Show SMILES CC[C@@H](NC(=O)c1cnn2cc(C)cnc12)c1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C18H17F3N4O2/c1-3-15(12-4-6-13(7-5-12)27-18(19,20)21)24-17(26)14-9-23-25-10-11(2)8-22-16(14)25/h4-10,15H,3H2,1-2H3,(H,24,26)/t15-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Pharmaceutical Research Division, Takeda Pharmaceutical Company Limited , 26-1, Muraoka-Higashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length N-terminal GST-tagged PDE9A2 expressed in baculovirus infected Sf9 cell expression system using [3H]cGMP ...

J Med Chem 60: 7658-7676 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00709
BindingDB Entry DOI: 10.7270/Q2TT4TD5
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 7B


(Homo sapiens (Human))		BDBM50258268
PNG
(CHEMBL4059831 | US11419874, Example 21)
Show SMILES CC[C@@H](NC(=O)c1cnn2cc(C)cnc12)c1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C18H17F3N4O2/c1-3-15(12-4-6-13(7-5-12)27-18(19,20)21)24-17(26)14-9-23-25-10-11(2)8-22-16(14)25/h4-10,15H,3H2,1-2H3,(H,24,26)/t15-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Pharmaceutical Research Division, Takeda Pharmaceutical Company Limited , 26-1, Muraoka-Higashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged/C-terminal His-tagged PDE7B (109 to end residues) expressed in baculovirus infected Sf9 cell ex...

J Med Chem 60: 7658-7676 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00709
BindingDB Entry DOI: 10.7270/Q2TT4TD5
More data for this
Ligand-Target Pair
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A


(Homo sapiens (Human))		BDBM50258268
PNG
(CHEMBL4059831 | US11419874, Example 21)
Show SMILES CC[C@@H](NC(=O)c1cnn2cc(C)cnc12)c1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C18H17F3N4O2/c1-3-15(12-4-6-13(7-5-12)27-18(19,20)21)24-17(26)14-9-23-25-10-11(2)8-22-16(14)25/h4-10,15H,3H2,1-2H3,(H,24,26)/t15-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Pharmaceutical Research Division, Takeda Pharmaceutical Company Limited , 26-1, Muraoka-Higashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human GST-tagged PDE1A expressed in baculovirus infected Sf9 cell expression system using [3H]cGMP as substrate...

J Med Chem 60: 7658-7676 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00709
BindingDB Entry DOI: 10.7270/Q2TT4TD5
More data for this
Ligand-Target Pair
Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A


(Homo sapiens (Human))		BDBM50258268
PNG
(CHEMBL4059831 | US11419874, Example 21)
Show SMILES CC[C@@H](NC(=O)c1cnn2cc(C)cnc12)c1ccc(OC(F)(F)F)cc1 |r|
Show InChI InChI=1S/C18H17F3N4O2/c1-3-15(12-4-6-13(7-5-12)27-18(19,20)21)24-17(26)14-9-23-25-10-11(2)8-22-16(14)25/h4-10,15H,3H2,1-2H3,(H,24,26)/t15-/m1/s1
KEGG

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antibodypedia
GoogleScholar
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Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Pharmaceutical Research Division, Takeda Pharmaceutical Company Limited , 26-1, Muraoka-Higashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length N-terminal GST-tagged PDE11A4 expressed in baculovirus infected Sf9 cell expression system using [3H]cGMP...

J Med Chem 60: 7658-7676 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00709
BindingDB Entry DOI: 10.7270/Q2TT4TD5
More data for this
Ligand-Target Pair
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