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BDBM50627136

E3L063811
Internal ID: BDB063811
Activity data available Local docking-ready structure
Dock with Q66K64
Structure
/e3_file/ligand_db/generated/BDB063811/BDB063811.sdf
Basic Properties
Compound ID
E3L063811
Internal ID
BDB063811
Molecular formula
C26H32N6O2
Molecular weight
460.582000
Exact mass
460.258674
XLogP
2.7574
TPSA
96.6100
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
34 / 5
Activity summary
Kd unknown 1500.00000000 nM
1 activity record(s) imported
InChIKey
WBQVPPQTLUULPF-UHFFFAOYSA-N
SMILES
COc1ccc(C2(c3nc(NCCN)c4ccc(N5CCN(C(C)=O)CC5)cc4n3)CC2)cc1
Aliases
BDBM50627136 (preferred) 1-[4-[4-(2-Aminoethylamino)-2-[1-(4-methoxyphenyl)cyclopropyl]quinazolin-7-yl]piperazin-1-yl]ethanone (source_name) BDBM50627136 (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:BDBM50627136 medium
; target=DDB1- and CUL4-associated factor 15
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627136 Open - 10.1021/acsmedchemlett.3c00104 PMID: 37465299
PubChem CID172458287 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C2(c3nc(NCCN)c4ccc(N5CCN(C(C)=O)CC5)cc4n3)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063811/BDB063811.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063811/BDB063811.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063811/BDB063811.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063811/BDB063811.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063811/BDB063811.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DDB1- and CUL4-associated factor 15
Q66K64
E3 ligase component 		BindingDB:BDBM50627136 Kd 1500 nM Low DOI: 10.1021/acsmedchemlett.3c00104
PMID: 37465299 		1