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BDBM65180

E3L003267
Internal ID: BDB003267
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q99728
Structure
/e3_file/ligand_db/generated/BDB003267/BDB003267.sdf
Basic Properties
Compound ID
E3L003267
Internal ID
BDB003267
Molecular formula
C22H21N3O2
Molecular weight
359.429000
Exact mass
359.163377
XLogP
3.4483
TPSA
64.9300
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 1970.00000000 nM
2 activity record(s) imported
InChIKey
ODYAWFDSDTWYKZ-UHFFFAOYSA-N
SMILES
O=C(CN1CCCc2ccccc21)NN=Cc1c(O)ccc2ccccc12
Aliases
BDBM65180 (preferred) 2-(3,4-dihydro-2H-quinolin-1-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide (source_name) BDBM65180 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15151 MDM4;MDMX
Protein Mdm4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM65180 medium
; target=Protein Mdm4
Q99728 BARD1
BRCA1-associated RING domain protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM65180 medium
; target=BRCA1-associated RING domain protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM65180 Open - 10.7270/Q2PG1Q6D; 10.7270/Q2DZ06SS
PubChem CID1961960 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CN1CCCc2ccccc21)NN=Cc1c(O)ccc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003267/BDB003267.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003267/BDB003267.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003267/BDB003267.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003267/BDB003267.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003267/BDB003267.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
BRCA1-associated RING domain protein 1
Q99728
E3 ligase component 		BindingDB:BDBM65180 IC50 1970 nM Low DOI: 10.7270/Q2DZ06SS 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM65180 IC50 2680 nM Low DOI: 10.7270/Q2PG1Q6D 1