BDBM50121626 4-(2-{4-[3-(4-Chloro-phenyl)-propylsulfanyl]-6-piperazin-1-yl-[1,3,5]triazin-2-ylamino}-ethyl)-phenol::4-(2-{[4-{[3-(4-CHLOROPHENYL)PROPYL]SULFANYL}-6-(1-PIPERAZINYL)-1,3,5-TRIAZIN-2-YL]AMINO}ETHYL)PHENOL::CHEMBL346455

SMILES: Oc1ccc(CCNc2nc(SCCCc3ccc(Cl)cc3)nc(n2)N2CCNCC2)cc1

InChI Key: InChIKey=AIBKIFHSQQYXLG-UHFFFAOYSA-N

Data: 2 KI  2 IC50  1 EC50

PDB links: 1 PDB ID matches this monomer.

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 = 50121626   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Estradiol receptor beta (ERβ) (Homo sapiens (Human))	BDBM50121626 (4-(2-{4-[3-(4-Chloro-phenyl)-propylsulfanyl]-6-pip...) Show SMILES Oc1ccc(CCNc2nc(SCCCc3ccc(Cl)cc3)nc(n2)N2CCNCC2)cc1 Show InChI InChI=1S/C24H29ClN6OS/c25-20-7-3-18(4-8-20)2-1-17-33-24-29-22(27-12-11-19-5-9-21(32)10-6-19)28-23(30-24)31-15-13-26-14-16-31/h3-10,26,32H,1-2,11-17H2,(H,27,28,29,30)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM50121626 (4-(2-{4-[3-(4-Chloro-phenyl)-propylsulfanyl]-6-pip...) Show SMILES Oc1ccc(CCNc2nc(SCCCc3ccc(Cl)cc3)nc(n2)N2CCNCC2)cc1 Show InChI InChI=1S/C24H29ClN6OS/c25-20-7-3-18(4-8-20)2-1-17-33-24-29-22(27-12-11-19-5-9-21(32)10-6-19)28-23(30-24)31-15-13-26-14-16-31/h3-10,26,32H,1-2,11-17H2,(H,27,28,29,30)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank PC cid PC sid PDB UniChem Patents Similars	PubMed	160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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))	BDBM50121626 (4-(2-{4-[3-(4-Chloro-phenyl)-propylsulfanyl]-6-pip...) Show SMILES Oc1ccc(CCNc2nc(SCCCc3ccc(Cl)cc3)nc(n2)N2CCNCC2)cc1 Show InChI InChI=1S/C24H29ClN6OS/c25-20-7-3-18(4-8-20)2-1-17-33-24-29-22(27-12-11-19-5-9-21(32)10-6-19)28-23(30-24)31-15-13-26-14-16-31/h3-10,26,32H,1-2,11-17H2,(H,27,28,29,30)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/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
Estrogen receptor (Homo sapiens (Human))	BDBM50121626 (4-(2-{4-[3-(4-Chloro-phenyl)-propylsulfanyl]-6-pip...) Show SMILES Oc1ccc(CCNc2nc(SCCCc3ccc(Cl)cc3)nc(n2)N2CCNCC2)cc1 Show InChI InChI=1S/C24H29ClN6OS/c25-20-7-3-18(4-8-20)2-1-17-33-24-29-22(27-12-11-19-5-9-21(32)10-6-19)28-23(30-24)31-15-13-26-14-16-31/h3-10,26,32H,1-2,11-17H2,(H,27,28,29,30)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	n/a	n/a	160	n/a	n/a	n/a	n/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))	BDBM50121626 (4-(2-{4-[3-(4-Chloro-phenyl)-propylsulfanyl]-6-pip...) Show SMILES Oc1ccc(CCNc2nc(SCCCc3ccc(Cl)cc3)nc(n2)N2CCNCC2)cc1 Show InChI InChI=1S/C24H29ClN6OS/c25-20-7-3-18(4-8-20)2-1-17-33-24-29-22(27-12-11-19-5-9-21(32)10-6-19)28-23(30-24)31-15-13-26-14-16-31/h3-10,26,32H,1-2,11-17H2,(H,27,28,29,30)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/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				3D Structure (crystal)