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2-Pyridin-4-yl-1,2,3,4-tetrahydro-isoquinoline

E3L046224
Internal ID: BDB046224
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB046224/BDB046224.sdf
Basic Properties
Compound ID
E3L046224
Internal ID
BDB046224
Molecular formula
C14H14N2
Molecular weight
210.280000
Exact mass
210.115698
XLogP
2.6443
TPSA
16.1300
HBA / HBD
2 / 0
Rotatable bonds
1
Heavy atoms / rings
16 / 3
Activity summary
Ki unknown 950.00000000 nM
3 activity record(s) imported
InChIKey
CIOBWNSCGKJAQU-UHFFFAOYSA-N
SMILES
c1ccc2c(c1)CCN(c1ccncc1)C2
Aliases
BDBM50127824 (preferred) 2-Pyridin-4-yl-1,2,3,4-tetrahydro-isoquinoline (source_name) BDBM50127824 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O75530 EED
Polycomb protein EED		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50127824 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50127824 Open - 10.1021/acs.jmedchem.7b00576 PMID: 28926243
PubChem CID9877750 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc2c(c1)CCN(c1ccncc1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046224/BDB046224.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046224/BDB046224.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046224/BDB046224.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046224/BDB046224.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046224/BDB046224.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50127824 Kd 22000 nM Low DOI: 10.1021/acs.jmedchem.7b00576
PMID: 28926243 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50127824 Kd 5200 nM Low DOI: 10.1021/acs.jmedchem.7b00576
PMID: 28926243 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50127824 Ki 950 nM Moderate DOI: 10.1021/acs.jmedchem.7b00576
PMID: 28926243 		1