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BDBM50417519 CHEMBL1630759

SMILES: C[C@@H](O)CCC[C@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C(C)[C@H](O)C1

InChI Key: InChIKey=JWMNZSVRCJPIDT-SDEGDGDDSA-N

Data: 4 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50417519   
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
Vitamin D receptor


(Rattus norvegicus)
BDBM50417519
PNG
(CHEMBL1630759)
Show SMILES C[C@@H](O)CCC[C@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C(C)[C@H](O)C1 |r,wU:22.24,11.10,16.18,8.7,6.6,1.1,wD:26.28,(1.96,-41.79,;.6,-42.52,;.6,-44.06,;-.7,-41.71,;-2.06,-42.44,;-3.37,-41.62,;-4.73,-42.35,;-6.07,-41.6,;-4.71,-43.89,;-3.82,-45.14,;-4.73,-46.37,;-6.18,-45.89,;-7.5,-46.66,;-8.85,-45.89,;-8.84,-44.35,;-7.5,-43.58,;-6.17,-44.36,;-6.18,-42.82,;-7.5,-48.2,;-8.84,-48.97,;-8.84,-50.51,;-7.51,-51.29,;-7.51,-52.83,;-6.17,-53.6,;-8.84,-53.59,;-8.84,-55.13,;-10.17,-52.83,;-11.51,-53.6,;-10.17,-51.29,)|
Show InChI InChI=1S/C26H44O3/c1-17(7-5-8-18(2)27)22-12-13-23-21(9-6-14-26(22,23)4)11-10-20-15-24(28)19(3)25(29)16-20/h10-11,17-19,22-25,27-29H,5-9,12-16H2,1-4H3/b20-10-,21-11+/t17-,18+,19?,22+,23-,24+,25+,26+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.0200n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Activity at rat recombinant full length VDR expressed in rat ROS 17/2.8 cells transfected with 24-hydroxylase gene promoter assessed as transcription...


J Med Chem 53: 8642-9 (2010)


Article DOI: 10.1021/jm1010447
BindingDB Entry DOI: 10.7270/Q23B61D2
More data for this
Ligand-Target Pair
Vitamin D receptor


(Rattus norvegicus)
BDBM50417519
PNG
(CHEMBL1630759)
Show SMILES C[C@@H](O)CCC[C@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C(C)[C@H](O)C1 |r,wU:22.24,11.10,16.18,8.7,6.6,1.1,wD:26.28,(1.96,-41.79,;.6,-42.52,;.6,-44.06,;-.7,-41.71,;-2.06,-42.44,;-3.37,-41.62,;-4.73,-42.35,;-6.07,-41.6,;-4.71,-43.89,;-3.82,-45.14,;-4.73,-46.37,;-6.18,-45.89,;-7.5,-46.66,;-8.85,-45.89,;-8.84,-44.35,;-7.5,-43.58,;-6.17,-44.36,;-6.18,-42.82,;-7.5,-48.2,;-8.84,-48.97,;-8.84,-50.51,;-7.51,-51.29,;-7.51,-52.83,;-6.17,-53.6,;-8.84,-53.59,;-8.84,-55.13,;-10.17,-52.83,;-11.51,-53.6,;-10.17,-51.29,)|
Show InChI InChI=1S/C26H44O3/c1-17(7-5-8-18(2)27)22-12-13-23-21(9-6-14-26(22,23)4)11-10-20-15-24(28)19(3)25(29)16-20/h10-11,17-19,22-25,27-29H,5-9,12-16H2,1-4H3/b20-10-,21-11+/t17-,18+,19?,22+,23-,24+,25+,26+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.0800n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Displacement of [3H]1alpha,25-(OH)2D3 from rat recombinant full length VDR


J Med Chem 53: 8642-9 (2010)


Article DOI: 10.1021/jm1010447
BindingDB Entry DOI: 10.7270/Q23B61D2
More data for this
Ligand-Target Pair
Vitamin D receptor


(Rattus norvegicus)
BDBM50417519
PNG
(CHEMBL1630759)
Show SMILES C[C@@H](O)CCC[C@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C(C)[C@H](O)C1 |r,wU:22.24,11.10,16.18,8.7,6.6,1.1,wD:26.28,(1.96,-41.79,;.6,-42.52,;.6,-44.06,;-.7,-41.71,;-2.06,-42.44,;-3.37,-41.62,;-4.73,-42.35,;-6.07,-41.6,;-4.71,-43.89,;-3.82,-45.14,;-4.73,-46.37,;-6.18,-45.89,;-7.5,-46.66,;-8.85,-45.89,;-8.84,-44.35,;-7.5,-43.58,;-6.17,-44.36,;-6.18,-42.82,;-7.5,-48.2,;-8.84,-48.97,;-8.84,-50.51,;-7.51,-51.29,;-7.51,-52.83,;-6.17,-53.6,;-8.84,-53.59,;-8.84,-55.13,;-10.17,-52.83,;-11.51,-53.6,;-10.17,-51.29,)|
Show InChI InChI=1S/C26H44O3/c1-17(7-5-8-18(2)27)22-12-13-23-21(9-6-14-26(22,23)4)11-10-20-15-24(28)19(3)25(29)16-20/h10-11,17-19,22-25,27-29H,5-9,12-16H2,1-4H3/b20-10-,21-11+/t17-,18+,19?,22+,23-,24+,25+,26+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.400n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Displacement of [3H]1alpha,25-(OH)2D3 from rat recombinant full length VDR


J Med Chem 53: 8642-9 (2010)


Article DOI: 10.1021/jm1010447
BindingDB Entry DOI: 10.7270/Q23B61D2
More data for this
Ligand-Target Pair
Vitamin D receptor


(Rattus norvegicus)
BDBM50417519
PNG
(CHEMBL1630759)
Show SMILES C[C@@H](O)CCC[C@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C(C)[C@H](O)C1 |r,wU:22.24,11.10,16.18,8.7,6.6,1.1,wD:26.28,(1.96,-41.79,;.6,-42.52,;.6,-44.06,;-.7,-41.71,;-2.06,-42.44,;-3.37,-41.62,;-4.73,-42.35,;-6.07,-41.6,;-4.71,-43.89,;-3.82,-45.14,;-4.73,-46.37,;-6.18,-45.89,;-7.5,-46.66,;-8.85,-45.89,;-8.84,-44.35,;-7.5,-43.58,;-6.17,-44.36,;-6.18,-42.82,;-7.5,-48.2,;-8.84,-48.97,;-8.84,-50.51,;-7.51,-51.29,;-7.51,-52.83,;-6.17,-53.6,;-8.84,-53.59,;-8.84,-55.13,;-10.17,-52.83,;-11.51,-53.6,;-10.17,-51.29,)|
Show InChI InChI=1S/C26H44O3/c1-17(7-5-8-18(2)27)22-12-13-23-21(9-6-14-26(22,23)4)11-10-20-15-24(28)19(3)25(29)16-20/h10-11,17-19,22-25,27-29H,5-9,12-16H2,1-4H3/b20-10-,21-11+/t17-,18+,19?,22+,23-,24+,25+,26+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Activity at rat recombinant full length VDR expressed in rat ROS 17/2.8 cells transfected with 24-hydroxylase gene promoter assessed as transcription...


J Med Chem 53: 8642-9 (2010)


Article DOI: 10.1021/jm1010447
BindingDB Entry DOI: 10.7270/Q23B61D2
More data for this
Ligand-Target Pair