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BDBM97102

E3L004324
Internal ID: BDB004324
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004324/BDB004324.sdf
Basic Properties
Compound ID
E3L004324
Internal ID
BDB004324
Molecular formula
C50H53FN4O7
Molecular weight
840.993000
Exact mass
840.389828
XLogP
7.0318
TPSA
120.8800
HBA / HBD
9 / 2
Rotatable bonds
7
Heavy atoms / rings
62 / 11
Activity summary
IC50 < 50.00000000 nM
2 activity record(s) imported
InChIKey
STVVTUOREOYWID-KJCJHXACSA-N
SMILES
COc1cc(N2CCC3(CC2)CC(CN2CCC4(CC2)COc2c4ccc4c2CN(C2CCC(=O)NC2=O)C4=O)C3)c(F)cc1[C@H]1c2ccc(O)cc2OC[C@H]1c1ccccc1
Aliases
BDBM97102 (preferred) BDBM97102 (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:BDBM97102 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM97102 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM97102 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(CN2CCC4(CC2)COc2c4ccc4c2CN(C2CCC(=O)NC2=O)C4=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/BDB004324/BDB004324.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004324/BDB004324.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004324/BDB004324.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004324/BDB004324.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004324/BDB004324.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM97102 IC50 <50 nM High DOI: 10.7270/Q22F7T7F 2 source records