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BDBM206009

E3L008304
Internal ID: BDB008304
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB008304/BDB008304.sdf
Basic Properties
Compound ID
E3L008304
Internal ID
BDB008304
Molecular formula
C46H57FN10O2
Molecular weight
801.028000
Exact mass
800.464999
XLogP
6.4966
TPSA
118.5200
HBA / HBD
9 / 2
Rotatable bonds
8
Heavy atoms / rings
59 / 10
Activity summary
IC50 < 50.00000000 nM
2 activity record(s) imported
InChIKey
KFHQKFNJAIXWFY-VJGGAGPQSA-N
SMILES
Cc1nn(C2CCC(=O)NC2=O)c2ccc(N3CCN(CC4CC5(CCN(c6ncc([C@@H]7c8[nH]c9ccccc9c8C[C@@H](C)N7CC(C)(C)F)cn6)CC5)C4)CC3)cc12
Aliases
BDBM206009 (preferred) BDBM206009 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q16531 DDB1;XAP1
DNA damage-binding protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM206009 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM206009 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM206009 Open - 10.7270/Q2QZ2GSN
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(C2CCC(=O)NC2=O)c2ccc(N3CCN(CC4CC5(CCN(c6ncc([C@@H]7c8[nH]c9ccccc9c8C[C@@H](C)N7CC(C)(C)F)cn6)CC5)C4)CC3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008304/BDB008304.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008304/BDB008304.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008304/BDB008304.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008304/BDB008304.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008304/BDB008304.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM206009 IC50 <50 nM High DOI: 10.7270/Q2QZ2GSN 2 source records