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BDBM50627137

E3L063812
Internal ID: BDB063812
Activity data available Local docking-ready structure
Dock with Q66K64
Structure
/e3_file/ligand_db/generated/BDB063812/BDB063812.sdf
Basic Properties
Compound ID
E3L063812
Internal ID
BDB063812
Molecular formula
C26H33ClN6
Molecular weight
465.045000
Exact mass
464.245523
XLogP
4.2657
TPSA
70.3100
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
Kd unknown 98.00000000 nM
1 activity record(s) imported
InChIKey
FXEZJVHAWADIRT-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc3c(NCCN)nc(C4(c5ccc(Cl)cc5)CCCC4)nc3c2)CC1
Aliases
BDBM50627137 (preferred) N'-[2-[1-(4-chlorophenyl)cyclopentyl]-7-(4-methylpiperazin-1-yl)quinazolin-4-yl]ethane-1,2-diamine (source_name) BDBM50627137 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q66K64 DCAF15;C19orf72
DDB1- and CUL4-associated factor 15		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50627137 medium
; target=DDB1- and CUL4-associated factor 15
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627137 Open - 10.1021/acsmedchemlett.3c00104 PMID: 37465299
PubChem CID172471026 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc3c(NCCN)nc(C4(c5ccc(Cl)cc5)CCCC4)nc3c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063812/BDB063812.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063812/BDB063812.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063812/BDB063812.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063812/BDB063812.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063812/BDB063812.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DDB1- and CUL4-associated factor 15
Q66K64
E3 ligase component 		BindingDB:BDBM50627137 Kd 98 nM High DOI: 10.1021/acsmedchemlett.3c00104
PMID: 37465299 		1