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BDBM97029

E3L004253
Internal ID: BDB004253
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004253/BDB004253.sdf
Basic Properties
Compound ID
E3L004253
Internal ID
BDB004253
Molecular formula
C48H49N5O7
Molecular weight
807.948000
Exact mass
807.363199
XLogP
5.7148
TPSA
139.8000
HBA / HBD
9 / 2
Rotatable bonds
6
Heavy atoms / rings
60 / 10
Activity summary
IC50 > 5000.00000000 nM
2 activity record(s) imported
InChIKey
FOZBXYHGNVUKNM-WOUSRUDESA-N
SMILES
CC(C(=O)N1Cc2cc3c(cc2C1)C(=O)N(C1CCC(=O)NC1=O)C3=O)N1CCC2(CCN(c3ccc([C@H]4c5ccc(O)cc5OC[C@H]4c4ccccc4)cc3)CC2)CC1
Aliases
BDBM97029 (preferred) BDBM97029 (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:BDBM97029 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM97029 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM97029 Open - 10.7270/Q22F7T7F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C(=O)N1Cc2cc3c(cc2C1)C(=O)N(C1CCC(=O)NC1=O)C3=O)N1CCC2(CCN(c3ccc([C@H]4c5ccc(O)cc5OC[C@H]4c4ccccc4)cc3)CC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004253/BDB004253.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004253/BDB004253.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004253/BDB004253.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004253/BDB004253.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004253/BDB004253.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM97029 IC50 >5000 nM Low DOI: 10.7270/Q22F7T7F 2 source records