Found 48 hits of Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Androgen receptor
(Homo sapiens (Human)) | BDBM18161
((1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethy...)Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C |r| Show InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| Purchase
CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | 0.670 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]mibolerone from human AR after 3 hrs |
Bioorg Med Chem 25: 3330-3349 (2017)
Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Androgen receptor
(Homo sapiens (Human)) | BDBM50238125
(CHEMBL4090028)Show InChI InChI=1S/C13H15ClN2O/c1-8-11(4-3-10(7-15)13(8)14)16-6-5-12(17)9(16)2/h3-4,9,12,17H,5-6H2,1-2H3/t9-,12-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 0.720 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]mibolerone from human AR after 3 hrs |
Bioorg Med Chem 25: 3330-3349 (2017)
Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Androgen receptor
(Homo sapiens (Human)) | BDBM50238127
(CHEMBL4092535)Show SMILES C[C@@H]1N(CC[C@]1(C)O)c1ccc(C#N)c(F)c1C |r| Show InChI InChI=1S/C14H17FN2O/c1-9-12(5-4-11(8-16)13(9)15)17-7-6-14(3,18)10(17)2/h4-5,10,18H,6-7H2,1-3H3/t10-,14-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]mibolerone from human AR after 3 hrs |
Bioorg Med Chem 25: 3330-3349 (2017)
Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Androgen receptor
(Homo sapiens (Human)) | BDBM50242312
(CHEMBL4063939)Show SMILES C[C@H]1[C@@H](O)C(F)(F)C(=O)N1c1ccc(C#N)c(Cl)c1 |r| Show InChI InChI=1S/C12H9ClF2N2O2/c1-6-10(18)12(14,15)11(19)17(6)8-3-2-7(5-16)9(13)4-8/h2-4,6,10,18H,1H3/t6-,10+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]mibolerone from human AR after 3 hrs |
Bioorg Med Chem 25: 3330-3349 (2017)
Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50242300
(CHEMBL4074501)Show SMILES C[C@H]1[C@@H](O)[C@H](C)C(=O)N1c1ccc(C#N)c(Cl)c1 |r| Show InChI InChI=1S/C13H13ClN2O2/c1-7-12(17)8(2)16(13(7)18)10-4-3-9(6-15)11(14)5-10/h3-5,7-8,12,17H,1-2H3/t7-,8-,12-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]mibolerone from human AR after 3 hrs |
Bioorg Med Chem 25: 3330-3349 (2017)
Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50242303
(CHEMBL4100995)Show SMILES CC[C@H]1[C@@H](O)[C@H](C)C(=O)N1c1ccc(C#N)c(Cl)c1 |r| Show InChI InChI=1S/C14H15ClN2O2/c1-3-12-13(18)8(2)14(19)17(12)10-5-4-9(7-16)11(15)6-10/h4-6,8,12-13,18H,3H2,1-2H3/t8-,12-,13-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]mibolerone from human AR after 3 hrs |
Bioorg Med Chem 25: 3330-3349 (2017)
Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50242301
(CHEMBL4101232)Show SMILES CC[C@H]1[C@H](O)[C@H](C)N(C1=O)c1ccc(C#N)c(Cl)c1 |r| Show InChI InChI=1S/C14H15ClN2O2/c1-3-11-13(18)8(2)17(14(11)19)10-5-4-9(7-16)12(15)6-10/h4-6,8,11,13,18H,3H2,1-2H3/t8-,11-,13+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]mibolerone from human AR after 3 hrs |
Bioorg Med Chem 25: 3330-3349 (2017)
Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50242309
(CHEMBL4067691)Show SMILES CC[C@H]1[C@H](O)CC(=O)N1c1ccc(C#N)c(Cl)c1 |r| Show InChI InChI=1S/C13H13ClN2O2/c1-2-11-12(17)6-13(18)16(11)9-4-3-8(7-15)10(14)5-9/h3-5,11-12,17H,2,6H2,1H3/t11-,12+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]mibolerone from human AR after 3 hrs |
Bioorg Med Chem 25: 3330-3349 (2017)
Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50242297
(CHEMBL4088914)Show SMILES CC[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C14H13F3N2O2/c1-2-11-12(20)6-13(21)19(11)9-4-3-8(7-18)10(5-9)14(15,16)17/h3-5,11-12,20H,2,6H2,1H3/t11-,12-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 3.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]mibolerone from human AR after 3 hrs |
Bioorg Med Chem 25: 3330-3349 (2017)
Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Androgen receptor
(Homo sapiens (Human)) | BDBM50242308
(CHEMBL4072533)Show SMILES CC[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(Cl)c1 |r| Show InChI InChI=1S/C13H13ClN2O2/c1-2-11-12(17)6-13(18)16(11)9-4-3-8(7-15)10(14)5-9/h3-5,11-12,17H,2,6H2,1H3/t11-,12-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]mibolerone from human AR after 3 hrs |
Bioorg Med Chem 25: 3330-3349 (2017)
Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50242313
(CHEMBL4093265)Show SMILES CC(C)C[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(Cl)c1 |r| Show InChI InChI=1S/C15H17ClN2O2/c1-9(2)5-13-14(19)7-15(20)18(13)11-4-3-10(8-17)12(16)6-11/h3-4,6,9,13-14,19H,5,7H2,1-2H3/t13-,14-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]mibolerone from human AR after 3 hrs |
Bioorg Med Chem 25: 3330-3349 (2017)
Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50242302
(CHEMBL4101935)Show SMILES C[C@H]1[C@@H](O)[C@H](Cc2ccccc2)C(=O)N1c1ccc(C#N)c(Cl)c1 |r| Show InChI InChI=1S/C19H17ClN2O2/c1-12-18(23)16(9-13-5-3-2-4-6-13)19(24)22(12)15-8-7-14(11-21)17(20)10-15/h2-8,10,12,16,18,23H,9H2,1H3/t12-,16-,18+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]mibolerone from human AR after 3 hrs |
Bioorg Med Chem 25: 3330-3349 (2017)
Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50242305
(CHEMBL4071751)Show SMILES C[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(Cl)c1 |r| Show InChI InChI=1S/C12H11ClN2O2/c1-7-11(16)5-12(17)15(7)9-3-2-8(6-14)10(13)4-9/h2-4,7,11,16H,5H2,1H3/t7-,11-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 7.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]mibolerone from human AR after 3 hrs |
Bioorg Med Chem 25: 3330-3349 (2017)
Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50242299
(CHEMBL4087902)Show SMILES CC[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(Cl)c1C |r| Show InChI InChI=1S/C14H15ClN2O2/c1-3-10-12(18)6-13(19)17(10)11-5-4-9(7-16)14(15)8(11)2/h4-5,10,12,18H,3,6H2,1-2H3/t10-,12-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]mibolerone from human AR after 3 hrs |
Bioorg Med Chem 25: 3330-3349 (2017)
Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50242298
(CHEMBL4059588)Show SMILES CC[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(OC)c1 |r| Show InChI InChI=1S/C14H16N2O3/c1-3-11-12(17)7-14(18)16(11)10-5-4-9(8-15)13(6-10)19-2/h4-6,11-12,17H,3,7H2,1-2H3/t11-,12-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 9.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd.
Curated by ChEMBL
| Assay Description
Binding affinity against alpha-1 adrenergic receptor was determined in calf cerebral cortex homogenates using [3H]prazosin as radioligand |
Bioorg Med Chem 25: 3330-3349 (2017)
Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50242306
(CHEMBL4100278)Show SMILES C[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(Cl)c1C |r| Show InChI InChI=1S/C13H13ClN2O2/c1-7-10(4-3-9(6-15)13(7)14)16-8(2)11(17)5-12(16)18/h3-4,8,11,17H,5H2,1-2H3/t8-,11-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]mibolerone from human AR after 3 hrs |
Bioorg Med Chem 25: 3330-3349 (2017)
Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50242304
(CHEMBL4077666)Show SMILES C[C@H]1[C@@H](O)C(C)(C)C(=O)N1c1ccc(C#N)c(Cl)c1 |r| Show InChI InChI=1S/C14H15ClN2O2/c1-8-12(18)14(2,3)13(19)17(8)10-5-4-9(7-16)11(15)6-10/h4-6,8,12,18H,1-3H3/t8-,12+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]mibolerone from human AR after 3 hrs |
Bioorg Med Chem 25: 3330-3349 (2017)
Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50242314
(CHEMBL4083012)Show SMILES O[C@H]1CC(=O)N([C@H]1CC#N)c1ccc(C#N)c(Cl)c1 |r| Show InChI InChI=1S/C13H10ClN3O2/c14-10-5-9(2-1-8(10)7-16)17-11(3-4-15)12(18)6-13(17)19/h1-2,5,11-12,18H,3,6H2/t11-,12-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]mibolerone from human AR after 3 hrs |
Bioorg Med Chem 25: 3330-3349 (2017)
Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50242307
(CHEMBL4085514)Show SMILES C[C@@H]1N(C(=O)C[C@]1(C)O)c1ccc(C#N)c(Cl)c1 |r| Show InChI InChI=1S/C13H13ClN2O2/c1-8-13(2,18)6-12(17)16(8)10-4-3-9(7-15)11(14)5-10/h3-5,8,18H,6H2,1-2H3/t8-,13-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]mibolerone from human AR after 3 hrs |
Bioorg Med Chem 25: 3330-3349 (2017)
Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW |
More data for this
Ligand-Target Pair | |
Mineralocorticoid receptor
(Homo sapiens (Human)) | BDBM18161
((1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethy...)Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C |r| Show InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1 | PDB
MMDB
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| n/a | n/a | 360 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd.
Curated by ChEMBL
| Assay Description
Compound was evaluated for OT receptor affinity by displacement of [3H]OT from binding sites in uterine tissue taken from nonlabor pregnant women |
Bioorg Med Chem 25: 3330-3349 (2017)
Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM18161
((1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethy...)Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C |r| Show InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1 | PDB
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| n/a | n/a | 540 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd.
Curated by ChEMBL
| Assay Description
Binding affinity to GR (unknown origin) |
Bioorg Med Chem 25: 3330-3349 (2017)
Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50242310
(CHEMBL4082265)Show SMILES C[C@@H]1[C@H](O)C(C)(C)C(=O)N1c1ccc(C#N)c(Cl)c1 |r| Show InChI InChI=1S/C14H15ClN2O2/c1-8-12(18)14(2,3)13(19)17(8)10-5-4-9(7-16)11(15)6-10/h4-6,8,12,18H,1-3H3/t8-,12+/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| CHEMBL
PC cid
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UniChem
| Article
PubMed
| n/a | n/a | 6.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]mibolerone from human AR after 3 hrs |
Bioorg Med Chem 25: 3330-3349 (2017)
Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW |
More data for this
Ligand-Target Pair | |
Progesterone receptor
(Homo sapiens (Human)) | BDBM18161
((1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethy...)Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C |r| Show InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1 | PDB
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| n/a | n/a | 7.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd.
Curated by ChEMBL
| Assay Description
Binding affinity to PR (unknown origin) |
Bioorg Med Chem 25: 3330-3349 (2017)
Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW |
More data for this
Ligand-Target Pair | |
Glucocorticoid receptor
(Homo sapiens (Human)) | BDBM50242297
(CHEMBL4088914)Show SMILES CC[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C14H13F3N2O2/c1-2-11-12(20)6-13(21)19(11)9-4-3-8(7-18)10(5-9)14(15,16)17/h3-5,11-12,20H,2,6H2,1H3/t11-,12-/m0/s1 | PDB
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| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd.
Curated by ChEMBL
| Assay Description
Binding affinity to GR (unknown origin) |
Bioorg Med Chem 25: 3330-3349 (2017)
Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW |
More data for this
Ligand-Target Pair | |
Mineralocorticoid receptor
(Homo sapiens (Human)) | BDBM50242297
(CHEMBL4088914)Show SMILES CC[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C14H13F3N2O2/c1-2-11-12(20)6-13(21)19(11)9-4-3-8(7-18)10(5-9)14(15,16)17/h3-5,11-12,20H,2,6H2,1H3/t11-,12-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| CHEMBL
PC cid
PC sid
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| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd.
Curated by ChEMBL
| Assay Description
Binding affinity to MR (unknown origin) |
Bioorg Med Chem 25: 3330-3349 (2017)
Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW |
More data for this
Ligand-Target Pair | |
Progesterone receptor
(Homo sapiens (Human)) | BDBM50242297
(CHEMBL4088914)Show SMILES CC[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C14H13F3N2O2/c1-2-11-12(20)6-13(21)19(11)9-4-3-8(7-18)10(5-9)14(15,16)17/h3-5,11-12,20H,2,6H2,1H3/t11-,12-/m0/s1 | PDB
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PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd.
Curated by ChEMBL
| Assay Description
Binding affinity to PR (unknown origin) |
Bioorg Med Chem 25: 3330-3349 (2017)
Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50242306
(CHEMBL4100278)Show SMILES C[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(Cl)c1C |r| Show InChI InChI=1S/C13H13ClN2O2/c1-7-10(4-3-9(6-15)13(7)14)16-8(2)11(17)5-12(16)18/h3-4,8,11,17H,5H2,1-2H3/t8-,11-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd.
Curated by ChEMBL
| Assay Description
Agonist activity at human AR expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 25: 3330-3349 (2017)
Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50242312
(CHEMBL4063939)Show SMILES C[C@H]1[C@@H](O)C(F)(F)C(=O)N1c1ccc(C#N)c(Cl)c1 |r| Show InChI InChI=1S/C12H9ClF2N2O2/c1-6-10(18)12(14,15)11(19)17(6)8-3-2-7(5-16)9(13)4-8/h2-4,6,10,18H,1H3/t6-,10+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 12 | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd.
Curated by ChEMBL
| Assay Description
Agonist activity at human AR expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 25: 3330-3349 (2017)
Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50242307
(CHEMBL4085514)Show SMILES C[C@@H]1N(C(=O)C[C@]1(C)O)c1ccc(C#N)c(Cl)c1 |r| Show InChI InChI=1S/C13H13ClN2O2/c1-8-13(2,18)6-12(17)16(8)10-4-3-9(7-15)11(14)5-10/h3-5,8,18H,6H2,1-2H3/t8-,13-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 150 | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd.
Curated by ChEMBL
| Assay Description
Agonist activity at human AR expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 25: 3330-3349 (2017)
Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50238127
(CHEMBL4092535)Show SMILES C[C@@H]1N(CC[C@]1(C)O)c1ccc(C#N)c(F)c1C |r| Show InChI InChI=1S/C14H17FN2O/c1-9-12(5-4-11(8-16)13(9)15)17-7-6-14(3,18)10(17)2/h4-5,10,18H,6-7H2,1-3H3/t10-,14-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 0.290 | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd.
Curated by ChEMBL
| Assay Description
Agonist activity at human AR expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 25: 3330-3349 (2017)
Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Progesterone receptor
(Homo sapiens (Human)) | BDBM50242297
(CHEMBL4088914)Show SMILES CC[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C14H13F3N2O2/c1-2-11-12(20)6-13(21)19(11)9-4-3-8(7-18)10(5-9)14(15,16)17/h3-5,11-12,20H,2,6H2,1H3/t11-,12-/m0/s1 | PDB
KEGG
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GoogleScholar
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PC cid
PC sid
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PubMed
| n/a | n/a | n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd.
Curated by ChEMBL
| Assay Description
Agonist activity at PR (unknown origin) by luciferase reporter gene assay |
Bioorg Med Chem 25: 3330-3349 (2017)
Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50242313
(CHEMBL4093265)Show SMILES CC(C)C[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(Cl)c1 |r| Show InChI InChI=1S/C15H17ClN2O2/c1-9(2)5-13-14(19)7-15(20)18(13)11-4-3-10(8-17)12(16)6-11/h3-4,6,9,13-14,19H,5,7H2,1-2H3/t13-,14-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 170 | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd.
Curated by ChEMBL
| Assay Description
Agonist activity at human AR expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 25: 3330-3349 (2017)
Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM18161
((1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethy...)Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C |r| Show InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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CHEMBL
KEGG
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| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 3 | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd.
Curated by ChEMBL
| Assay Description
Agonist activity at human AR expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 25: 3330-3349 (2017)
Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Progesterone receptor
(Homo sapiens (Human)) | BDBM18161
((1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethy...)Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C |r| Show InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1 | PDB
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PubMed
| n/a | n/a | n/a | n/a | 8.20E+3 | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd.
Curated by ChEMBL
| Assay Description
Agonist activity at PR (unknown origin) by luciferase reporter gene assay |
Bioorg Med Chem 25: 3330-3349 (2017)
Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50242310
(CHEMBL4082265)Show SMILES C[C@@H]1[C@H](O)C(C)(C)C(=O)N1c1ccc(C#N)c(Cl)c1 |r| Show InChI InChI=1S/C14H15ClN2O2/c1-8-12(18)14(2,3)13(19)17(8)10-5-4-9(7-16)11(15)6-10/h4-6,8,12,18H,1-3H3/t8-,12+/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 1.00E+4 | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd.
Curated by ChEMBL
| Assay Description
Compound was evaluated for OT receptor affinity by displacement of [3H]OT from binding sites in uterine tissue taken from nonlabor pregnant women |
Bioorg Med Chem 25: 3330-3349 (2017)
Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50242304
(CHEMBL4077666)Show SMILES C[C@H]1[C@@H](O)C(C)(C)C(=O)N1c1ccc(C#N)c(Cl)c1 |r| Show InChI InChI=1S/C14H15ClN2O2/c1-8-12(18)14(2,3)13(19)17(8)10-5-4-9(7-16)11(15)6-10/h4-6,8,12,18H,1-3H3/t8-,12+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 30 | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd.
Curated by ChEMBL
| Assay Description
Agonist activity at human AR expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 25: 3330-3349 (2017)
Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50238125
(CHEMBL4090028)Show InChI InChI=1S/C13H15ClN2O/c1-8-11(4-3-10(7-15)13(8)14)16-6-5-12(17)9(16)2/h3-4,9,12,17H,5-6H2,1-2H3/t9-,12-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 0.190 | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd.
Curated by ChEMBL
| Assay Description
Agonist activity at human AR expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 25: 3330-3349 (2017)
Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Androgen receptor
(Homo sapiens (Human)) | BDBM50242309
(CHEMBL4067691)Show SMILES CC[C@H]1[C@H](O)CC(=O)N1c1ccc(C#N)c(Cl)c1 |r| Show InChI InChI=1S/C13H13ClN2O2/c1-2-11-12(17)6-13(18)16(11)9-4-3-8(7-15)10(14)5-9/h3-5,11-12,17H,2,6H2,1H3/t11-,12+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 8 | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd.
Curated by ChEMBL
| Assay Description
Agonist activity at human AR expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 25: 3330-3349 (2017)
Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50242305
(CHEMBL4071751)Show SMILES C[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(Cl)c1 |r| Show InChI InChI=1S/C12H11ClN2O2/c1-7-11(16)5-12(17)15(7)9-3-2-8(6-14)10(13)4-9/h2-4,7,11,16H,5H2,1H3/t7-,11-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 810 | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd.
Curated by ChEMBL
| Assay Description
Agonist activity at human AR expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 25: 3330-3349 (2017)
Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50242300
(CHEMBL4074501)Show SMILES C[C@H]1[C@@H](O)[C@H](C)C(=O)N1c1ccc(C#N)c(Cl)c1 |r| Show InChI InChI=1S/C13H13ClN2O2/c1-7-12(17)8(2)16(13(7)18)10-4-3-9(6-15)11(14)5-10/h3-5,7-8,12,17H,1-2H3/t7-,8-,12-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 1 | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd.
Curated by ChEMBL
| Assay Description
Agonist activity at human AR expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 25: 3330-3349 (2017)
Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50242301
(CHEMBL4101232)Show SMILES CC[C@H]1[C@H](O)[C@H](C)N(C1=O)c1ccc(C#N)c(Cl)c1 |r| Show InChI InChI=1S/C14H15ClN2O2/c1-3-11-13(18)8(2)17(14(11)19)10-5-4-9(7-16)12(15)6-10/h4-6,8,11,13,18H,3H2,1-2H3/t8-,11-,13+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 3.60 | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd.
Curated by ChEMBL
| Assay Description
Agonist activity at human AR expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 25: 3330-3349 (2017)
Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50242299
(CHEMBL4087902)Show SMILES CC[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(Cl)c1C |r| Show InChI InChI=1S/C14H15ClN2O2/c1-3-10-12(18)6-13(19)17(10)11-5-4-9(7-16)14(15)8(11)2/h4-5,10,12,18H,3,6H2,1-2H3/t10-,12-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 23 | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd.
Curated by ChEMBL
| Assay Description
Agonist activity at human AR expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 25: 3330-3349 (2017)
Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50242298
(CHEMBL4059588)Show SMILES CC[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(OC)c1 |r| Show InChI InChI=1S/C14H16N2O3/c1-3-11-12(17)7-14(18)16(11)10-5-4-9(8-15)13(6-10)19-2/h4-6,11-12,17H,3,7H2,1-2H3/t11-,12-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 24 | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd.
Curated by ChEMBL
| Assay Description
Agonist activity at human AR expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 25: 3330-3349 (2017)
Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50242314
(CHEMBL4083012)Show SMILES O[C@H]1CC(=O)N([C@H]1CC#N)c1ccc(C#N)c(Cl)c1 |r| Show InChI InChI=1S/C13H10ClN3O2/c14-10-5-9(2-1-8(10)7-16)17-11(3-4-15)12(18)6-13(17)19/h1-2,5,11-12,18H,3,6H2/t11-,12-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd.
Curated by ChEMBL
| Assay Description
Agonist activity at human AR expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 25: 3330-3349 (2017)
Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50242303
(CHEMBL4100995)Show SMILES CC[C@H]1[C@@H](O)[C@H](C)C(=O)N1c1ccc(C#N)c(Cl)c1 |r| Show InChI InChI=1S/C14H15ClN2O2/c1-3-12-13(18)8(2)14(19)17(12)10-5-4-9(7-16)11(15)6-10/h4-6,8,12-13,18H,3H2,1-2H3/t8-,12-,13-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 0.390 | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd.
Curated by ChEMBL
| Assay Description
Agonist activity at human AR expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 25: 3330-3349 (2017)
Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50242308
(CHEMBL4072533)Show SMILES CC[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(Cl)c1 |r| Show InChI InChI=1S/C13H13ClN2O2/c1-2-11-12(17)6-13(18)16(11)9-4-3-8(7-15)10(14)5-9/h3-5,11-12,17H,2,6H2,1H3/t11-,12-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 6 | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd.
Curated by ChEMBL
| Assay Description
Agonist activity at human AR expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 25: 3330-3349 (2017)
Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW |
More data for this
Ligand-Target Pair | |
Androgen receptor
(Homo sapiens (Human)) | BDBM50242297
(CHEMBL4088914)Show SMILES CC[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C14H13F3N2O2/c1-2-11-12(20)6-13(21)19(11)9-4-3-8(7-18)10(5-9)14(15,16)17/h3-5,11-12,20H,2,6H2,1H3/t11-,12-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | n/a | n/a | 4.70 | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd.
Curated by ChEMBL
| Assay Description
Agonist activity at human AR expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 25: 3330-3349 (2017)
Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Androgen receptor
(Homo sapiens (Human)) | BDBM50242302
(CHEMBL4101935)Show SMILES C[C@H]1[C@@H](O)[C@H](Cc2ccccc2)C(=O)N1c1ccc(C#N)c(Cl)c1 |r| Show InChI InChI=1S/C19H17ClN2O2/c1-12-18(23)16(9-13-5-3-2-4-6-13)19(24)22(12)15-8-7-14(11-21)17(20)10-15/h2-8,10,12,16,18,23H,9H2,1H3/t12-,16-,18+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 220 | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd.
Curated by ChEMBL
| Assay Description
Agonist activity at human AR expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay |
Bioorg Med Chem 25: 3330-3349 (2017)
Article DOI: 10.1016/j.bmc.2017.04.018
BindingDB Entry DOI: 10.7270/Q2PV6NSW |
More data for this
Ligand-Target Pair | |
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