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Compile Data Set for Download or QSAR

Found 3 hits from Chinese Academy of Medical Science   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Androgen Receptor


(Homo sapiens (human))
BDBM50199857
PNG
(TRIPTOPHENOLIDE)
Show SMILES CC(C)c1ccc2c(CC[C@H]3C4=C(CC[C@]23C)C(=O)OC4)c1O
Show InChI InChI=1S/C20H24O3/c1-11(2)12-4-6-16-14(18(12)21)5-7-17-15-10-23-19(22)13(15)8-9-20(16,17)3/h4,6,11,17,21H,5,7-10H2,1-3H3/t17-,20+/m0/s1
PDB
MMDB

NCI pathway
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UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 260n/an/an/an/an/an/a



Chinese Academy of Medical Science

Curated by ChEMBL


Assay Description
Antagonist activity at wild type AR in human PC3 cells assessed as suppression of DHT-induced receptor transcriptional activation after 24 hrs by PSA...


ACS Med Chem Lett 7: 1024-1027 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00180
BindingDB Entry DOI: 10.7270/Q2N58P9K
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50425732
PNG
(ENZALUTAMIDE | US10053433, FC 4.129 | Xtandi)
Show SMILES CNC(=O)c1ccc(cc1F)N1C(=S)N(C(=O)C1(C)C)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H16F4N4O2S/c1-20(2)18(31)28(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h4-9H,1-3H3,(H,27,30)
PDB
MMDB

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DrugBank
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 294n/an/an/an/an/an/a



Chinese Academy of Medical Science

Curated by ChEMBL


Assay Description
Displacement of fluormone-DHT green from His/GST-tagged rat AR ligand binding domain after 4 to 8 hrs by fluorescence polarization assay


ACS Med Chem Lett 7: 1024-1027 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00180
BindingDB Entry DOI: 10.7270/Q2N58P9K
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50199857
PNG
(TRIPTOPHENOLIDE)
Show SMILES CC(C)c1ccc2c(CC[C@H]3C4=C(CC[C@]23C)C(=O)OC4)c1O
Show InChI InChI=1S/C20H24O3/c1-11(2)12-4-6-16-14(18(12)21)5-7-17-15-10-23-19(22)13(15)8-9-20(16,17)3/h4,6,11,17,21H,5,7-10H2,1-3H3/t17-,20+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 467n/an/an/an/an/an/a



Chinese Academy of Medical Science

Curated by ChEMBL


Assay Description
Displacement of fluormone-DHT green from His/GST-tagged rat AR ligand binding domain after 4 to 8 hrs by fluorescence polarization assay


ACS Med Chem Lett 7: 1024-1027 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00180
BindingDB Entry DOI: 10.7270/Q2N58P9K
More data for this
Ligand-Target Pair