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BDBM50259910

E3L050184
Internal ID: BDB050184
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB050184/BDB050184.sdf
Basic Properties
Compound ID
E3L050184
Internal ID
BDB050184
Molecular formula
C23H29NO2
Molecular weight
351.490000
Exact mass
351.219829
XLogP
3.9816
TPSA
21.7000
HBA / HBD
3 / 0
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 890.00000000 nM
3 activity record(s) imported
InChIKey
QZUPQRHYHMMHGC-JLMWRMLUSA-N
SMILES
COc1cccc(C[C@H]2C[C@H]3Cc4c(cccc4OC)C[C@@H]3N(C)C2)c1
Aliases
BDBM50259910 (preferred) (3R,4aS,10aS)-6-methoxy-3-[(3-methoxyphenyl)methyl]-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline (source_name) BDBM50259910 (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:BDBM50259910 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50259910 Open - 10.1021/acs.jmedchem.6b01473; 10.7270/Q2G73JZP; 10.7270/Q27S7T09 PMID: 27992714; 34351144; 35224495
PubChem CID137349702 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(C[C@H]2C[C@H]3Cc4c(cccc4OC)C[C@@H]3N(C)C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050184/BDB050184.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050184/BDB050184.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050184/BDB050184.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050184/BDB050184.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050184/BDB050184.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50259910 IC50 2500 nM Low DOI: 10.1021/acs.jmedchem.6b01473
PMID: 27992714 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50259910 IC50 890 nM Moderate DOI: 10.7270/Q27S7T09
PMID: 35224495 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50259910 IC50 890 nM Moderate DOI: 10.7270/Q2G73JZP
PMID: 34351144 		1