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BDBM50627138

E3L063813
Internal ID: BDB063813
Activity data available Local docking-ready structure
Dock with Q66K64
Structure
/e3_file/ligand_db/generated/BDB063813/BDB063813.sdf
Basic Properties
Compound ID
E3L063813
Internal ID
BDB063813
Molecular formula
C27H33ClN6O
Molecular weight
493.055000
Exact mass
492.240437
XLogP
4.1824
TPSA
87.3800
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
Kd unknown 47.00000000 nM
1 activity record(s) imported
InChIKey
QNLFBABAPIXMQM-UHFFFAOYSA-N
SMILES
CC(=O)N1CCN(c2ccc3c(NCCN)nc(C4(c5ccc(Cl)cc5)CCCC4)nc3c2)CC1
Aliases
BDBM50627138 (preferred) 1-[4-[4-(2-Azanylethylamino)-2-[1-(4-chlorophenyl)cyclopentyl]quinazolin-7-yl]piperazin-1-yl]ethanone (source_name) BDBM50627138 (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:BDBM50627138 medium
; target=DDB1- and CUL4-associated factor 15
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627138 Open - 10.1021/acsmedchemlett.3c00104 PMID: 37465299
PubChem CID168301062 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCN(c2ccc3c(NCCN)nc(C4(c5ccc(Cl)cc5)CCCC4)nc3c2)CC1 keep_bindingdb_high_similarity_candidate
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063813/BDB063813.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063813/BDB063813.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063813/BDB063813.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063813/BDB063813.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063813/BDB063813.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DDB1- and CUL4-associated factor 15
Q66K64
E3 ligase component 		BindingDB:BDBM50627138 Kd 47 nM High DOI: 10.1021/acsmedchemlett.3c00104
PMID: 37465299 		1