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BDBM97096

E3L004318
Internal ID: BDB004318
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004318/BDB004318.sdf
Basic Properties
Compound ID
E3L004318
Internal ID
BDB004318
Molecular formula
C49H52FN5O7
Molecular weight
841.981000
Exact mass
841.385077
XLogP
6.1888
TPSA
124.1200
HBA / HBD
10 / 2
Rotatable bonds
7
Heavy atoms / rings
62 / 11
Activity summary
IC50 unknown 275.00000000 nM
2 activity record(s) imported
InChIKey
RRPOCDMJIPJJHE-ZPXIRKDHSA-N
SMILES
COc1cc(N2CCC3(CC2)CC(CN2CCN4c5ccc6c(c5OC[C@@H]4C2)CN([C@@H]2CCC(=O)NC2=O)C6=O)C3)c(F)cc1[C@@H]1c2ccc(O)cc2OC[C@@H]1c1ccccc1
Aliases
BDBM97096 (preferred) BDBM97096 (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:BDBM97096 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM97096 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM97096 Open - 10.7270/Q22F7T7F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(N2CCC3(CC2)CC(CN2CCN4c5ccc6c(c5OC[C@@H]4C2)CN([C@@H]2CCC(=O)NC2=O)C6=O)C3)c(F)cc1[C@@H]1c2ccc(O)cc2OC[C@@H]1c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004318/BDB004318.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004318/BDB004318.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004318/BDB004318.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004318/BDB004318.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004318/BDB004318.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM97096 IC50 275 nM Moderate DOI: 10.7270/Q22F7T7F 2 source records