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BDBM50121587 CHEMBL153395::cis-4-(2-{4-[Methyl-(2-phenyl-cyclopropylmethyl)-amino]-6-piperazin-1-yl-[1,3,5]triazin-2-ylamino}-ethyl)-phenol

SMILES: CN(C[C@@H]1C[C@@H]1c1ccccc1)c1nc(NCCc2ccc(O)cc2)nc(n1)N1CCNCC1

InChI Key: InChIKey=SNKMXSCMYMYPLC-JTHBVZDNSA-N

Data: 2 KI  2 IC50  1 EC50

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 5 hits for monomerid = 50121587   
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
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50121587
PNG
(CHEMBL153395 | cis-4-(2-{4-[Methyl-(2-phenyl-cyclo...)
Show SMILES CN(C[C@@H]1C[C@@H]1c1ccccc1)c1nc(NCCc2ccc(O)cc2)nc(n1)N1CCNCC1
Show InChI InChI=1S/C26H33N7O/c1-32(18-21-17-23(21)20-5-3-2-4-6-20)25-29-24(28-12-11-19-7-9-22(34)10-8-19)30-26(31-25)33-15-13-27-14-16-33/h2-10,21,23,27,34H,11-18H2,1H3,(H,28,29,30,31)/t21-,23+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
PubMed
40n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor 2 using [3H]-17-beta-estradiol as radioligand


J Med Chem 45: 5492-505 (2002)


BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50121587
PNG
(CHEMBL153395 | cis-4-(2-{4-[Methyl-(2-phenyl-cyclo...)
Show SMILES CN(C[C@@H]1C[C@@H]1c1ccccc1)c1nc(NCCc2ccc(O)cc2)nc(n1)N1CCNCC1
Show InChI InChI=1S/C26H33N7O/c1-32(18-21-17-23(21)20-5-3-2-4-6-20)25-29-24(28-12-11-19-7-9-22(34)10-8-19)30-26(31-25)33-15-13-27-14-16-33/h2-10,21,23,27,34H,11-18H2,1H3,(H,28,29,30,31)/t21-,23+/m0/s1
PDB

UniProtKB/SwissProt

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1.24E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor alpha using [3H]-17-beta-estradiol as radioligand


J Med Chem 45: 5492-505 (2002)


BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50121587
PNG
(CHEMBL153395 | cis-4-(2-{4-[Methyl-(2-phenyl-cyclo...)
Show SMILES CN(C[C@@H]1C[C@@H]1c1ccccc1)c1nc(NCCc2ccc(O)cc2)nc(n1)N1CCNCC1
Show InChI InChI=1S/C26H33N7O/c1-32(18-21-17-23(21)20-5-3-2-4-6-20)25-29-24(28-12-11-19-7-9-22(34)10-8-19)30-26(31-25)33-15-13-27-14-16-33/h2-10,21,23,27,34H,11-18H2,1H3,(H,28,29,30,31)/t21-,23+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
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PC cid
PC sid
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n/an/an/an/a 500n/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Agonist effect on transcriptional activation in T47D cells expressing estrogen receptor alpha


J Med Chem 45: 5492-505 (2002)


BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50121587
PNG
(CHEMBL153395 | cis-4-(2-{4-[Methyl-(2-phenyl-cyclo...)
Show SMILES CN(C[C@@H]1C[C@@H]1c1ccccc1)c1nc(NCCc2ccc(O)cc2)nc(n1)N1CCNCC1
Show InChI InChI=1S/C26H33N7O/c1-32(18-21-17-23(21)20-5-3-2-4-6-20)25-29-24(28-12-11-19-7-9-22(34)10-8-19)30-26(31-25)33-15-13-27-14-16-33/h2-10,21,23,27,34H,11-18H2,1H3,(H,28,29,30,31)/t21-,23+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
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n/an/a 20n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibition of 1 nM 17-beta-estradiol induced transcriptional activation in T47D cells expressing estrogen receptor beta


J Med Chem 45: 5492-505 (2002)


BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50121587
PNG
(CHEMBL153395 | cis-4-(2-{4-[Methyl-(2-phenyl-cyclo...)
Show SMILES CN(C[C@@H]1C[C@@H]1c1ccccc1)c1nc(NCCc2ccc(O)cc2)nc(n1)N1CCNCC1
Show InChI InChI=1S/C26H33N7O/c1-32(18-21-17-23(21)20-5-3-2-4-6-20)25-29-24(28-12-11-19-7-9-22(34)10-8-19)30-26(31-25)33-15-13-27-14-16-33/h2-10,21,23,27,34H,11-18H2,1H3,(H,28,29,30,31)/t21-,23+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 565n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibition of transcriptional activation induced by 1 nM 17-beta estradiol in T47D cells expressing estrogen receptor alpha


J Med Chem 45: 5492-505 (2002)


BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair