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BDBM96975

E3L004202
Internal ID: BDB004202
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004202/BDB004202.sdf
Basic Properties
Compound ID
E3L004202
Internal ID
BDB004202
Molecular formula
C45H46FN5O6
Molecular weight
771.890000
Exact mass
771.343212
XLogP
5.4000
TPSA
114.8900
HBA / HBD
9 / 2
Rotatable bonds
6
Heavy atoms / rings
57 / 10
Activity summary
IC50 unknown 275.00000000 nM
2 activity record(s) imported
InChIKey
WIZNLEVXEOBIOP-AQKCNHJKSA-N
SMILES
O=C1CCC(N2Cc3c(ccc4c3OC[C@@H]3CN(CC5CCN(c6ccc([C@@H]7c8ccc(O)cc8OC[C@@H]7c7ccccc7)cc6F)CC5)CCN43)C2=O)C(=O)N1
Aliases
BDBM96975 (preferred) BDBM96975 (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:BDBM96975 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM96975 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM96975 Open - 10.7270/Q22F7T7F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3c(ccc4c3OC[C@@H]3CN(CC5CCN(c6ccc([C@@H]7c8ccc(O)cc8OC[C@@H]7c7ccccc7)cc6F)CC5)CCN43)C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004202/BDB004202.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004202/BDB004202.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004202/BDB004202.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004202/BDB004202.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004202/BDB004202.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM96975 IC50 275 nM Moderate DOI: 10.7270/Q22F7T7F 2 source records